From ce85e3907fab9dfd8a4165197beb45467c95246c Mon Sep 17 00:00:00 2001 From: Takahiro OHKUBO Date: Fri, 26 May 2023 20:13:05 +0900 Subject: [PATCH] =?UTF-8?q?first=20commit,=20Readme.html=E6=9B=B4=E6=96=B0?= =?UTF-8?q?=E3=81=97=E3=81=A6=E3=80=81git=E7=AE=A1=E7=90=86=E3=81=99?= =?UTF-8?q?=E3=82=8B=E3=81=93=E3=81=A8=E3=81=AB=E3=81=97=E3=81=9F=E3=80=82?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- Makefile | 18 + Makefile.clang | 20 + Makefile.icc | 20 + Makefile.ito | 18 + Readme.html | 575 + angle.c | 130 + cube.c | 254 + cube_jump.c | 155 + cube_radius.c | 99 + database.c | 22 + dump2analysis.c | 69 + dump2analysis.h | 87 + error.c | 92 + example/Li7P3S11_example.lammpstrj | 930 + example/water.lammpstrj | 154500 ++++++++++++++++++++++++++ getopt.c | 118 + gr.c | 164 + malloc_atoms.c | 53 + msd.c | 176 + read_lammpstrj.c | 326 + rotcorr.c | 146 + template.c | 62 + template_msd.c | 77 + vanhove.c | 137 + velcorr.c | 126 + velmcorr.c | 131 + 26 files changed, 158505 insertions(+) create mode 100644 Makefile create mode 100644 Makefile.clang create mode 100644 Makefile.icc create mode 100644 Makefile.ito create mode 100644 Readme.html create mode 100644 angle.c create mode 100644 cube.c create mode 100644 cube_jump.c create mode 100644 cube_radius.c create mode 100644 database.c create mode 100644 dump2analysis.c create mode 100644 dump2analysis.h create mode 100644 error.c create mode 100644 example/Li7P3S11_example.lammpstrj create mode 100644 example/water.lammpstrj create mode 100644 getopt.c create mode 100644 gr.c create mode 100644 malloc_atoms.c create mode 100644 msd.c create mode 100644 read_lammpstrj.c create mode 100644 rotcorr.c create mode 100644 template.c create mode 100644 template_msd.c create mode 100644 vanhove.c create mode 100644 velcorr.c create mode 100644 velmcorr.c diff --git a/Makefile b/Makefile new file mode 100644 index 0000000..d826ef6 --- /dev/null +++ b/Makefile @@ -0,0 +1,18 @@ +CC = gcc +CFLAGS = -O2 +LDFLAGS = -O2 +SRC = $(wildcard *.c) +OBJ = $(patsubst %.c, %.o, $(SRC)) +PKG = dump2analysis + +$(PKG): $(OBJ) + $(CC) $(LDFLAGS) $(LIBS) $(OBJ) -o $(PKG) + +obj/%.o: src/%.cpp dump2analysis.h + $(CC) $(CFLAGS) -c $< -o $@ + +clean: + rm -f $(OBJ) $(PKG) + +install: $(PKG) + install $(PKG) ~/bin diff --git a/Makefile.clang b/Makefile.clang new file mode 100644 index 0000000..2372842 --- /dev/null +++ b/Makefile.clang @@ -0,0 +1,20 @@ +CC = clang +CFLAGS = -O2 -lm -Wall +OBJS := $(patsubst %.o, %, $(wildcard *.c)) + + +.c: + $(CC) -c -o $@ $< + +all: dump2analysis dump2analysis.h + +dump2analysis: $(OBJS) dump2analysis.h + $(CC) $(CFLAGS) $(OBJS) -o $@ + +install: dump2analysis + install dump2analysis ~/bin/espresso + + +clean: + rm -f *.o dump2analysis + diff --git a/Makefile.icc b/Makefile.icc new file mode 100644 index 0000000..85f1b6c --- /dev/null +++ b/Makefile.icc @@ -0,0 +1,20 @@ +CC = icc +#CFLAGS = -parallel -fast +#LDFLAGS = -parallel +CFLAGS = -fast +LDFLAGS = +SRC = $(wildcard *.c) +OBJ = $(patsubst %.c, %.o, $(SRC)) +PKG = dump2analysis + +$(PKG): $(OBJ) + $(CC) $(LDFLAGS) $(LIBS) $(OBJ) -o $(PKG) + +obj/%.o: src/%.cpp dump2analysis.h + $(CC) $(CFLAGS) -c $< -o $@ + +clean: + rm -f $(OBJ) $(PKG) + +install: $(PKG) + install $(PKG) ~/bin diff --git a/Makefile.ito b/Makefile.ito new file mode 100644 index 0000000..2488d04 --- /dev/null +++ b/Makefile.ito @@ -0,0 +1,18 @@ +CC = icc +CFLAGS = -parallel -fast +LDFLAGS = -parallel +SRC = $(wildcard *.c) +OBJ = $(patsubst %.c, %.o, $(SRC)) +PKG = dump2analysis + +$(PKG): $(OBJ) + $(CC) $(LDFLAGS) $(LIBS) $(OBJ) -o $(PKG) + +obj/%.o: src/%.cpp dump2analysis.h + $(CC) $(CFLAGS) -c $< -o $@ + +clean: + rm -f $(OBJ) $(PKG) + +install: $(PKG) + install $(PKG) ~/bin diff --git a/Readme.html b/Readme.html new file mode 100644 index 0000000..540c20d --- /dev/null +++ b/Readme.html @@ -0,0 +1,575 @@ + + + + + + + +dump2analysis + + + + + + + + + + + + + +
+

dump2analysis

+ + + +
+

はじめに

+
+

+lammpsのdump commandで生成したtrajectryファイルを解析できます。ただし +以下のdumpコマンドでlammpstrjを出力する必要があります。 +

+
+dump        1 all custom 1 hoge.lammpstrj id type element x y z vx vy vz
+dump_modify 1 element Ar sort id
+
+
+
+ +
+

動径分布関数の計算

+
+

+配位数や原子間距離等の局所構造を表す動径分布関数の計算を計算します。動径分布関数\(g(r)\) は平均数密度\(\rho_0\) からのずれとして定義されます。 +\[ +g(r) = \frac{\left< n(r+\Delta r) \right>}{4\pi r^2 \Delta r}\cdot \frac{1}{\rho_0} +\] +

+ + +

+「コンピュータシミュレーションによる物質化学」 p.50参照 +

+ +

+プログラムの実行は、計算modeをgr(-m gr)として行います。計算対象の原子 +ペアは、元素記号や原子タイプ、複数のidを指定して行うことができます。id +はlammpstrjの数字です。VMDで原子をピックアップすると0から始まるidが表 +示されるので間違えないようしてください。また–rcutで指定した距離内の平均結合距離を計算します。 +

+ +

+ID=0,1,2,3とID=8,9,10,11の(r)を計算する場合(IDは0からスタートすることに注意)) +

+
+dump2analysis -m gr -a 0,1,2,3 -b 8,9,10,11 -i hoge.lammpstrj -o hoge.gr
+
+ +

+PとLiのG(r)を計算する場合 +

+
+dump2analysis -m gr -x P -y Li -i hoge.lammpstrj -o hoge.gr
+
+ +

+「コンピュータシミュレーションによる物質化学」 p.47参照 +

+
+
+ +
+

MSDの計算

+
+

+原子の平均二乗変位\(MSD(t)\) の計算をします。 +\[ +MSD(t) = \left< \left[\vec{r_i(0)} - \vec{r_i(t)}\right]^2 \right> +\] +\(MSD(t)\) は自己拡散係数と以下の関係があります。 +\[ +D = \frac{1}{6t} MSD(t) +\] +よって\(MSD(t)\) が直線になったところの傾きから\(D\) を求めることができます。 +

+ +

+「コンピュータシミュレーションによる物質化学」 p.50参照 +

+ + +

+計算対象する原子は、元素名、原子タイプ、IDで選択します。–dtで1ステッ +プの時間(fs)を指定する必要があります。またMSDのスタートステップをシフ +トしながら計算させる場合は、–tauと–tau_shiftを指定します。–tau_shiftが +短いと相関が残って結果がおかしくなるので注意が必要です。 +

+ +

+LiのMSDを1ステップ2fsで計算する場合は以下のとおりです。 +

+
+dump2analysis -m msd -x Li --dt 2 -i hoge.lammpstrj -o hoge.msd
+
+
+
+ +
+

角度分布の計算

+
+

+S-P-S結合の角度分布は、以下のように計算します。–rcut_abと–rcut_bcで +結合の有無を判断する距離を指定する必要があります。結合原子を逐次、検索 +するので遅い。結合の組み換えがない場合は、自作した方が良いでしょう。 +

+
+dump2analysis -m angle -x S -y P -z S --rcut 3.0 -i hoge.lammpstrj  -o huga.angle
+
+
+
+ +
+

速度相関関数の計算

+
+

+ 次の式にしたがって指定した原子の速度関数を計算します。 + \[ + C(t) = \vec{v(0)}\cdot \vec{v(t')} + \] + また拡散係数と速度相関関数は以下の関係があります。 + \[ + D = \frac{1}{3}\int_0^\infty C(t) dt + \] +「コンピュータシミュレーションによる物質化学」 p.50参照 +

+ +

+さらに速度相関関数のフーリエ変換よりIRスペクトルを計算できます。 +\[ + I(\nu) = \int_0^\infty \exp(-2\pi it ) C(t) dt + \] +

+ +

+–dtで1ステップの時間(fs)を指定する必要があります。MSDの計算と同様、 +に–tauと–shiftで相関関数を計算するステップ数とシフトを指定して統 +計を稼ぐことができます。十分に相関関数が減衰するよう–tauの指定する +必要があります。 +

+ +

+1000ステップ分の速度相関関数を100ステップシフトさせながら計算する場 +合。 +

+
+dump2analysis -m vcorr -i hoge.lammpstrj -o hoge.vcorr -x Li --dt 1 --tau 1000 --shift 100
+
+
+ +
+

回転相関関数の計算

+
+

+ 次の式にしたがって指定した水分子の回転相関関数を計算します。 + \[ + C(t) = \left< \frac{3\cos^2\theta -1 }{2}\right> + \] + \(\cos \theta\) は水の永久双極子モーメントの向きです。 + また回転相関関数を時間積分すると^2H NMRの緩和時間と関係する回転相関時間が求まります。 + \[ + \tau_R = \frac{1}{3}\int_0^\infty C(t) dt + \] +日本化学会編「溶液の分子論的描像」 p.99参照 +「分子シミュレーション入門」 p.101参照 +

+ +

+–dtで1ステップの時間(fs)を指定する必要があります。MSDの計算と同様、 +–tauと–shiftで相関関数を計算するステップ数とシフトを指定して統計 +–を稼ぐことができます。十分に相関関数が減衰するよう–tauの指定する +–必要があります。 +

+ +

+1000ステップ分の速度相関関数を100ステップシフトさせながら計算する場 +合。 +

+
+dump2analysis -m vcorr -i hoge.lammpstrj -o hoge.vcorr -x Li --dt 1 --tau 1000 --shift 100
+
+
+
+
+ +
+

空間分布の計算

+
+

+空間をvoxcelで分割し、voxcel毎に指定した原子が存在する存在頻度、速 +度、力のいずれかでcubeファイルを作成します。cubeファイルのパラメー +タは、–cube_typeで指定します。 +

+
+--cube_type 1  (指定原子の頻度)
+--cube_type 2  (指定原子の速度ノルム)
+--cube_type 3  (指定原子の力ノルム)
+
+ +

+空間の分割数はa,b,c軸方向の分割数を–na, –nb, –ncで指定します。微 +小体積の1辺の長さは、a/na(a軸方向)になるので、以下の式を満たせば +voxcelは、1辺の長さが同じ平行6面体になります。 +\[ \frac{a}{na} = + \frac{b}{nb} = \frac{c}{nc} + \] +

+ +

+なおcubeファイルの原子位置は全ステップの平均座標になります。VMDで +isosurfaceの表示は、Drawing methodでisosurfaceを選択した後、 +isovalueとRangeを調整します。色を変えたい場合は、Coloring methodで +Volumeを選択しTrajectory->Color Scale Data Rangeを調整します。 +

+ +
+dump2analysis -m cube -x Li --cube_type 1 -i hoge.lammpstrj -o hoge.cube
+
+ +

+※VMDのbugかと思いますがisosurfaceの原点が少しずれます。na, nb, nc +が大きいとほとんど問題になりませんが、気になる場合は手動で3行目の +offsetの値(1,2,3列のデータ)を調整してください。 +

+
+
+ +
+

有限サイズでの空間分布の計算

+
+

+空間をvoxcelで分割し、指定した有限サイズの原子が占めるvoxelの密度分 +布を求めます。半径は–radiusで与えます。radiusのデフォルト値は0.68 +Å (Li+のイオン半径)です。各原子と全voxelの中心距離を求めて、指定 +した半径より小さい場合、原子が占めるvoxelとしてカウントします。(計 +算にかなり時間がかかります)。 +

+ +

+空間の分割数はa,b,c軸方向の分割数を–na, –nb, –ncで指定します。微 +小体積の1辺の長さは、a/na(a軸方向)になるので、以下の式を満たせば +voxcelは、1辺の長さが同じ平行6面体になります。 +\[ \frac{a}{na} = + \frac{b}{nb} = \frac{c}{nc} + \] +

+ +

+なおcubeファイルの原子位置は全ステップの平均座標になります。VMDで +isosurfaceの表示は、Drawing methodでisosurfaceを選択した後、 +isovalueとRangeを調整します。色を変えたい場合は、Coloring methodで +Volumeを選択しTrajectory->Color Scale Data Rangeを調整します。 +

+ +
+dump2analysis -m cube_radius --radius 0.68 -x Li -i hoge.lammpstrj -o hoge.cube
+
+ +

+※VMDのbugかと思いますがisosurfaceの原点が少しずれます。na, nb, nc +が大きいとほとんど問題になりませんが、気になる場合は手動で3行目の +offsetの値(1,2,3列のデータ)を調整してください。 +

+
+
+ +
+

jumpの計算

+
+

+空間をvoxcelで分割し、voxcel毎に指定した原子が指定したステップの間 +に移動する距離でcubeファイルを作成します。移動する距離は–tauで指 +定します。他は–nx, –ny, –nzはcubeファイルの計算と同じです。 +

+
+--tau 1  (jumpの時間ステップ)
+
+ + +
+dump2analysis -m cube_jump -x Li --tau 1 -i hoge.lammpstrj -o hoge.cube
+
+
+
+ + +
+

van Hove関数の計算

+
+

+\(N\) 粒子の jump時間\(t\) と移動距離の分布であるvan Hove関数を計算します。\(t\) は–tauで指定します。–shiftで統計を稼ぎくことができます。 +\[ + G(r,t) = \frac{1}{N}\sum_{i=1}^{N} + \left< + \delta\left(r - |r_i(t) - r_i(0)| \right) + \right> + \] +

+ +

+5fsでのvan Hove関数 \(G(r, 500fs)\) を10ステップのシフトで計算する場合。 +

+ +
+dump2analysis -m vanHove -x Li --dt 5 --tau 100 --shift 10 -i hoge.lammpstrj -o hoge.cube
+
+
+ +
+

cube2slice.py

+
+

+cubeファイルを任意の面でスライスしてコンタープロットします。 +

+
+-a スライスする面と垂直の軸を指定 a, b, cのいずれか
+-s スライスする面の幅の始まりと終わりを指定する。0から1の範囲
+
+
+
+
+
+
+

著者: 大窪 貴洋 (千葉大院工) ohkubo.takahiro@faculty.chiba-u.jp

+

Created: 2023-05-26 金 20:10

+

Validate

+
+ + diff --git a/angle.c b/angle.c new file mode 100644 index 0000000..65482fb --- /dev/null +++ b/angle.c @@ -0,0 +1,130 @@ +#include "dump2analysis.h" +/* DOCUMENT */ +/* -m angle */ +/* lammpstrjから3原子の角度分布を計算する */ +/* A原子(-a, -x, -s)とB原子(-c, -z, -u)で端の原子を指定する。 */ +/* B原子(-b, -y, -t)で中心原子を指定する。 */ +/* --rcut_abは角度を計算するA-B原子距離のカッとオフ。 default:2.3 */ +/* --rcut_bcは角度を計算するB-C原子距離のカッとオフ。 default:2.3 */ + +void ErrorAngle(){ + printf("Required arguments atoms A, atoms B, and atom C\n"); + printf("(-a, -x, -s) atom A\n"); + printf("(-b, -y, -t) atom B\n"); + printf("(-c, -z, -u) atom B\n"); + printf("------------------------------------------------------------\n"); + printf("Optional arguments for Gr analysis:\n"); + printf("--rcut_ab cut-off for A-B bonds [2.3]\n"); + printf("--rcut_bc cut-off for B-C bonds [2.3]\n"); + printf("------------------------------------------------------------\n"); + printf("Example:\n"); + printf("dump2analysis -m angle -x Si -y O -z Si -i hoge.lammpstrj -o hoge.angle\n"); + exit(0); +} + + +void OutputAngle(PARAM *p, int pairs, double *d, double ave, double std){ + FILE *fp; + int i, j, bunkatu=1800; /* 180degを1800分割, delta_angle = 0.1; */ + double delta_angle, min_angle; + int *a; + double ang; + + a = malloc(sizeof(int) * bunkatu); + delta_angle = 180.0/(double)bunkatu; + min_angle = delta_angle * 0.5; + + for (i=0; ioutfile, "w"); + fprintf(fp, "# Rcut a-b: %lf\n", RCUT_AB); + fprintf(fp, "# Rcut b-c: %lf\n", RCUT_BC); + fprintf(fp, "# Total pairs: %d\n", pairs); + fprintf(fp, "# angle: %lf +/- %lf\n", ave, std); + for (i=0; ioutfile); + +} + +void EstimateAngle(PARAM *param){ + FILE *f; + HEAD head; + ATOMS a, b, c; /* bが中心元素 */ + int i, j, k; + int s, pairs=0; + double x, y, z; + double xa, ya, za; + double xb, yb, zb; + double ab, norm_a, norm_b, angle; + double ra, rb, *d = NULL; + double ave = 0.0, std = 0.0; + + if (ArgCheckInputOutput(param) != 0) ErrorAngle(); + SetAtomsSteps(param); + if (CheckArgAtomSelect(param) != 7) ErrorAngle(); + + Allocate(&a, param->atoms); + Allocate(&b, param->atoms); + Allocate(&c, param->atoms); + f = fopen(param->infile, "r"); + + /* 距離の計算 */ + for (s=0; ssteps; s++){ + if (s%10 == 0) { + printf("Calculating Gr step: %d\r", s); + fflush(stdout); + } + /* 原子の選択 */ + GetData(f, param, &head, &a, &b, &c); + for(i=0; isteps); + xx = malloc(sizeof(double*) * param->steps); + yy = malloc(sizeof(double*) * param->steps); + zz = malloc(sizeof(double*) * param->steps); + for(i=0; isteps; i++){ + xx[i] = malloc(sizeof(double) * param->atoms); + yy[i] = malloc(sizeof(double) * param->atoms); + zz[i] = malloc(sizeof(double) * param->atoms); + } + x_merge = malloc(sizeof(double) * param->atoms); + y_merge = malloc(sizeof(double) * param->atoms); + z_merge = malloc(sizeof(double) * param->atoms); + + Allocate(&a, param->atoms); + fp = fopen(param->infile, "r"); + /* 分率座標のデータを全ステップで取得する */ + printf("Calculating average position of all atoms...\n"); + fflush(stdout); + for (i=0; isteps; i++){ + GetAllData(fp, param, &head[i], &a); + /* xx, yy, zzは[0-1]の分率座標 */ + for (j=0; jatoms; j++){ + xx[i][j] = a.x[j]; + yy[i][j] = a.y[j]; + zz[i][j] = a.z[j]; + } + } + + /* 分率座標でunwrap */ + Unwrap(param->steps, param->atoms, xx, yy, zz); + fclose(fp); + + /* 時間平均を求めるための初期化 */ + for (i=0; iatoms; i++){ + x_merge[i] = 0.0; + y_merge[i] = 0.0; + z_merge[i] = 0.0; + } + for (l=0; l<3; l++){ + for (m=0; m<3; m++){ + A[l][m] = 0.0; + } + } + /* 時間平均を求めるための足し上げ */ + for (i=0; isteps; i++){ + for (j=0; jatoms; j++){ + x_merge[j] = x_merge[j] + xx[i][j]; + y_merge[j] = y_merge[j] + yy[i][j]; + z_merge[j] = z_merge[j] + zz[i][j]; + } + for (l=0; l<3; l++){ + for (m=0; m<3; m++){ + A[l][m] = A[l][m] + head[i].A[l][m]; + } + } + } + /* 時間平均する */ + for (i=0; iatoms; i++){ + x_merge[i] = x_merge[i]/param->steps; + y_merge[i] = y_merge[i]/param->steps; + z_merge[i] = z_merge[i]/param->steps; + } + for (l=0; l<3; l++){ + for (m=0; m<3; m++){ + A[l][m] = A[l][m]/param->steps; + } + } + fp = fopen(param->outfile, "w"); + /* cubeファイルの出力 Bohr単位にする */ + fprintf(fp, "Cubfile created from dump2analysis cube\n"); + if (CUBE_TYPE == 1) fprintf(fp, "Density: density\n"); + if (CUBE_TYPE == 2) fprintf(fp, "Density: velocity\n"); + if (CUBE_TYPE == 3) fprintf(fp, "Density: force\n"); + if (CUBE_TYPE == 4) fprintf(fp, "Density: jump\n"); + /* atoms, x_origin, y_origin, z_orgin */ + fprintf(fp, "%5d ", param->atoms); + fprintf(fp, "%12.6f ", 0.0); + fprintf(fp, "%12.6f ", 0.0); + fprintf(fp, "%12.6f", 0.0); + fprintf(fp, "\n"); + + /* NX dx dy dz minus unit: Bohr unit */ + fprintf(fp, "%5d ", NX); /* a vector */ + fprintf(fp, "%12.6f ", A[0][0]/NX/0.52917721067); + fprintf(fp, "%12.6f ", A[0][1]/NX/0.52917721067); + fprintf(fp, "%12.6f\n", A[0][2]/NX/0.52917721067); + fprintf(fp, "%5d ", NY); /* b vector */ + fprintf(fp, "%12.6f ", A[1][0]/NY/0.52917721067); + fprintf(fp, "%12.6f ", A[1][1]/NY/0.52917721067); + fprintf(fp, "%12.6f\n", A[1][2]/NY/0.52917721067); + fprintf(fp, "%5d ", NZ); /* c vector */ + fprintf(fp, "%12.6f ", A[2][0]/NZ/0.52917721067); + fprintf(fp, "%12.6f ", A[2][1]/NZ/0.52917721067); + fprintf(fp, "%12.6f\n", A[2][2]/NZ/0.52917721067); + /* 原子座標の出力 */ + for(i=0; iatoms; i++){ + x_merge[i] = x_merge[i] - floor(x_merge[i]); + y_merge[i] = y_merge[i] - floor(y_merge[i]); + z_merge[i] = z_merge[i] - floor(z_merge[i]); + x = x_merge[i]*A[0][0] + y_merge[i]*A[1][0] + z_merge[i]*A[2][0]; + y = x_merge[i]*A[0][1] + y_merge[i]*A[1][1] + z_merge[i]*A[2][1]; + z = x_merge[i]*A[0][2] + y_merge[i]*A[1][2] + z_merge[i]*A[2][2]; + x = x /0.52917721067; + y = y /0.52917721067; + z = z /0.52917721067; + fprintf(fp, "%5d %12.6f ", Eleme2AtomicNumber(a.elem[i]), 0.0); + fprintf(fp, "%12.6f %12.6f %12.6f\n", x, y, z); + } + for (i=0; iatoms); + + /* ファイルオープン */ + f = fopen(param->infile, "r"); + + /* ステップ毎にデータを取得する */ + da = 1.0/(double)NX; + db = 1.0/(double)NY; + dc = 1.0/(double)NZ; + for (i=0; isteps; i++){ + GetData(f, param, &head, &a, NULL, NULL); + for (j=0; jAid[0]-1); /* 現在のステップ */ + + /* steps * atoms * (x, y, z)のメモリ取得 */ + xx = malloc(sizeof(double*) * param->steps); + yy = malloc(sizeof(double*) * param->steps); + zz = malloc(sizeof(double*) * param->steps); + fx = malloc(sizeof(double*) * param->steps); + fy = malloc(sizeof(double*) * param->steps); + fz = malloc(sizeof(double*) * param->steps); + for(i=0; isteps; i++){ + xx[i] = malloc(sizeof(double) * a.atoms); + yy[i] = malloc(sizeof(double) * a.atoms); + zz[i] = malloc(sizeof(double) * a.atoms); + fx[i] = malloc(sizeof(double) * a.atoms); + fy[i] = malloc(sizeof(double) * a.atoms); + fz[i] = malloc(sizeof(double) * a.atoms); + } + /* ヘッダ用のメモリ取得 */ + head = malloc(sizeof(HEAD) * param->steps); + + /* ファイルオープン */ + f = fopen(param->infile, "r"); + + /* 分率座標を全ステップで取得する xx, yy, zz*/ + printf("Loading data...\n"); + for (i=0; isteps; i++){ + GetData(f, param, &head[i], &a, NULL, NULL); + for (j=0; jsteps, a.atoms, fx, fy, fz); + /* fx, fy, fzから絶対座標を生成 */ + for (i=0; isteps; i++){ + for (j=0; jsteps - TAU; i++){ + printf("\rCalculating step: %d/%d", i, param->steps); + fflush(stdout); + for (j=0; jatoms); + + /* ファイルオープン */ + f = fopen(param->infile, "r"); + + /* ステップ毎にデータを取得する */ + da = 1.0/(double)NX; + db = 1.0/(double)NY; + dc = 1.0/(double)NZ; + for (i=0; isteps; i++){ + GetData(f, param, &head, &a, NULL, NULL); + for (j=0; jatoms = 0; + param->steps = 0; + strcpy(param->infile, ""); + strcpy(param->outfile, ""); + strcpy(param->mode, ""); + param->Aid = NULL; + param->Bid = NULL; + param->Cid = NULL; + strcpy(param->Aelem, ""); + strcpy(param->Belem, ""); + strcpy(param->Celem, ""); + param->Atype = -1; + param->Btype = -1; + param->Ctype = -1; +} + +void SetAtomsSteps(PARAM *param){ + char buf[512]; + int i; + FILE *f; + + f = fopen(param->infile, "r"); + printf("%s\n", param->infile); + for (i=0; i<4; i++) fgets(buf, sizeof(buf), f); + param->atoms = atoi(buf); + rewind(f); + for (i=0; fgets(buf, sizeof(buf), f) != NULL; i++); + param->steps = i/(param->atoms+9); + fclose(f); +} + +int main(int argn, char** argv){ + PARAM param; + + InitParam(¶m); + SetArgment(argn, argv, ¶m); + if (strcmp(param.mode, "msd") == 0) EstimateMSD(¶m); + if (strcmp(param.mode, "gr") == 0) EstimateGr(¶m); + if (strcmp(param.mode, "angle") == 0) EstimateAngle(¶m); + if (strcmp(param.mode, "cube") == 0) EstimateCube(¶m); + if (strcmp(param.mode, "cube_jump") == 0) EstimateCube_Jump(¶m); + if (strcmp(param.mode, "cube_radius") == 0) EstimateCube_Radius(¶m); + if (strcmp(param.mode, "vcorr") == 0) EstimateVelocityCorr(¶m); + if (strcmp(param.mode, "rcorr") == 0) EstimateRotationCorr(¶m); + if (strcmp(param.mode, "vanHove") == 0) EstimateVanHove(¶m); + +} diff --git a/dump2analysis.h b/dump2analysis.h new file mode 100644 index 0000000..72c64c1 --- /dev/null +++ b/dump2analysis.h @@ -0,0 +1,87 @@ +#include +#include +#include +#include +#include + + +typedef struct{ + int atoms; + int step; + double a, b, c; + double alpha, beta, gamma; + double x_low, x_hi, xy; + double y_low, y_hi, xz; + double z_low, z_hi, yz; + double A[3][3]; /* 並進行列 */ + double B[3][3]; /* 並進逆行列 */ +}HEAD; + +typedef struct{ + int atoms; /* 原子数 */ + char **elem; /* 元素名 */ + int *type; /* 元素type */ + int *id; /* 0から始まるid */ + double *x, *y, *z; /* 絶対座標 */ + double *vx, *vy, *vz; /* 速度 */ + double *fx, *fy, *fz; /* 速度 */ +}ATOMS; + +/* 引数解析用 */ +typedef struct{ + int atoms; /* 原子数 */ + int steps; /* トータルステップ数 */ + char infile[1024]; + char outfile[1024]; + char mode[1024]; /* grかmsd */ + int *Aid; /* 原子数, id1, id2, id3... */ + int *Bid; /* 原子数, id1, id2, id3... */ + int *Cid; /* 原子数, id1, id2, id3... */ + char Aelem[256]; /* 引数で与える中心元素名 */ + char Belem[256]; /* 引数で与えるカウンター元素名 */ + char Celem[256]; /* 引数で与えるカウンター元素名 */ + int Atype; /* 引数で与える原子タイプ */ + int Btype; /* 引数で与える原子タイプ */ + int Ctype; /* 引数で与える原子タイプ */ +}PARAM; + +void Error(); +int SetArgment(int, char**, PARAM*); +void Allocate(ATOMS*, int); +void Deallocate(ATOMS *a, int n); +void GetData(FILE *f, PARAM* para, HEAD *head, ATOMS *a, ATOMS *b, ATOMS *c); +void GetAllData(FILE *f, PARAM* p, HEAD *head, ATOMS *a); +void EstimateGr(PARAM *param); +void EstimateDistance(PARAM *param); +void EstimateAngle(PARAM *param); +int CheckArgAtomSelect(PARAM *p); +void GetDataFixID(FILE *f, PARAM* p, HEAD *head, ATOMS *a); +void EstimateMSD(PARAM *param); +void GetOneStepData(FILE *f, HEAD *head, ATOMS *a); +void SetIDfromElemTtype(PARAM *param); +void EstimateCube(PARAM *param); +int Eleme2AtomicNumber(char *elem); +void SetAtomsSteps(PARAM *param); +void ArgCheck(PARAM *arg); +int ArgCheckInputOutput(PARAM *arg); +void EstimateVelocityCorr(PARAM *param); +void EstimateCube_Jump(PARAM *param); +void EstimateCube_Radius(PARAM *param); +void OutputCube(PARAM *p, double ***rho); +int* SetIDfromMolecules(int *Aid, int n); +void EstimateRotationCorr(PARAM *param); +void EstimateVanHove(PARAM *param); +void Unwrap(int steps, int atoms, double **x, double **y, double **z); + +extern double DT; +extern int TAU; +extern int TAU_SHIFT; +extern double DR; +extern double RMAX; +extern double RMIN; +extern double RCUT; +extern double RCUT_AB; +extern double RCUT_BC; +extern double DA; +extern int NX, NY, NZ, CUBE_TYPE; +extern double RADIUS; diff --git a/error.c b/error.c new file mode 100644 index 0000000..5a8253e --- /dev/null +++ b/error.c @@ -0,0 +1,92 @@ +#include "dump2analysis.h" + +void ArgCheck(PARAM *arg){ + if (strcmp(arg->mode, "") == 0){ + printf("-m mode is required.\n"); + Error(); + } +} + +int ArgCheckInputOutput(PARAM *arg){ + int flag = 0; + + if (strcmp(arg->infile, "") == 0){ + printf("-i infile is required.\n"); + flag = flag + 1; + } + if (strcmp(arg->outfile, "") == 0){ + printf("-o outfile is required.\n"); + flag = flag + 2; + } + return flag; +} + +void Error(){ + printf("Usage: dump2analysis hoge options hoge.lammpstrj\n"); + printf("Options:\n"); + printf(" -h --help show this help message\n"); + printf(" -m --mode=str mode gr or msd...\n"); + printf("--------------------------------------------------------\n"); + printf(" -a --Aid=str Atom \"a\" ids 1,2... must be > 0\n"); + printf(" -b --Bid=str Atom \"b\" ids 1,2... must be > 0\n"); + printf(" -c --Cid=str Atom \"c\" ids 1,2... must be > 0\n"); + printf("--------------------------------------------------------\n"); + printf(" -x --Aelem=str Atom \"a\" element\n"); + printf(" -y --Belem=str Atom \"b\" element\n"); + printf(" -z --Celem=str Atom \"c\" element\n"); + printf("--------------------------------------------------------\n"); + printf(" -s --Atype=%%d Atom \"a\" type number\n"); + printf(" -t --Btype=%%d Atom \"b\" type number\n"); + printf(" -u --Ctype=%%d Atom \"c\" type number\n"); + printf("--------------------------------------------------------\n"); + printf(" -i --in=str Input file name\n"); + printf(" -o --out=str Output file name\n"); + printf("--------------------------------------------------------\n"); + printf("-m --mode=str\n"); + printf(" -m gr calculate radial distribution function\n"); + printf(" -m msd calculate mean square displacement\n"); + printf(" -m angle calculate angle distribution\n"); + printf(" -m cube density map analysis (cube file)\n"); + printf(" -m cube_radius density map analysis with finite radius (cube file)\n"); + printf(" -m cube_jump jump map analysis (cube file)\n"); + printf(" -m vcorr velocity correlation function\n"); + printf(" -m rcorr rotational correlation function\n"); + printf(" -m vanHove caclulate van Hove function\n"); + exit(1); +} + + +int CheckArgAtomSelect(PARAM *p){ + int n=0; + + /* Aid, Aelem, Atypeを2つ以上指定している */ + if ((p->Aid[0] != 0 && strcmp(p->Aelem, "") != 0 && p->Atype != -1) || + (p->Aid[0] != 0 && strcmp(p->Aelem, "") == 0 && p->Atype != -1) || + (p->Aid[0] != 0 && strcmp(p->Aelem, "") != 0 && p->Atype == -1) || + (p->Aid[0] == 0 && strcmp(p->Aelem, "") != 0 && p->Atype != -1)) + return -1; + /* Bid, Belem, Btypeを2つ以上指定している */ + if ((p->Bid[0] != 0 && strcmp(p->Belem, "") != 0 && p->Btype != -1) || + (p->Bid[0] != 0 && strcmp(p->Belem, "") == 0 && p->Btype != -1) || + (p->Bid[0] != 0 && strcmp(p->Belem, "") != 0 && p->Btype == -1) || + (p->Bid[0] == 0 && strcmp(p->Belem, "") != 0 && p->Btype != -1)) + return -1; + /* Cid, Celem, Ctypeを2つ以上指定している */ + if ((p->Cid[0] != 0 && strcmp(p->Celem, "") != 0 && p->Ctype != -1) || + (p->Cid[0] != 0 && strcmp(p->Celem, "") == 0 && p->Ctype != -1) || + (p->Cid[0] != 0 && strcmp(p->Celem, "") != 0 && p->Ctype == -1) || + (p->Cid[0] == 0 && strcmp(p->Celem, "") != 0 && p->Ctype != -1)) + return -1; + + /* Aが指定されている */ + if (p->Aid[0] != 0 || strcmp(p->Aelem, "") != 0 || p->Atype != -1) + n = n + 1; + /* Bが指定されている */ + if (p->Bid[0] != 0 || strcmp(p->Belem, "") != 0 || p->Btype != -1) + n = n + 2; + /* Cが指定されている */ + if (p->Cid[0] != 0 || strcmp(p->Celem, "") != 0 || p->Ctype != -1) + n = n + 4; + + return n; +} diff --git a/example/Li7P3S11_example.lammpstrj b/example/Li7P3S11_example.lammpstrj new file mode 100644 index 0000000..90b133d --- /dev/null +++ b/example/Li7P3S11_example.lammpstrj @@ -0,0 +1,930 @@ +ITEM: TIMESTEP +149000 +ITEM: NUMBER OF ATOMS +84 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-5.057443 16.482010 3.602843 +-1.679003 11.923184 -5.057443 +0.000000 11.315800 -1.679003 +ITEM: ATOMS id type element x y z vx vy vz fx fy fz + 1 1 Li 7.948773 1.979181 2.543775 3.635706e-03 -6.278792e-03 -1.662833e-03 -7.717817e+06 -5.278387e+06 3.883219e+06 + 2 1 Li 0.235253 10.082629 7.927619 -8.429711e-03 5.151095e-03 -2.670928e-03 -1.900265e+07 7.748435e+06 -3.549608e+06 + 3 1 Li 4.910758 2.206389 9.960599 3.899890e-03 -9.225567e-03 -4.738247e-03 9.939809e+05 -7.528867e+06 -1.649192e+06 + 4 1 Li 4.611384 2.442162 1.451808 -1.689641e-03 -3.602496e-03 2.746873e-03 5.795633e+06 -3.116615e+06 6.045812e+06 + 5 1 Li 8.052542 3.998205 9.618816 4.482335e-03 2.673934e-03 -2.421202e-03 4.747512e+06 7.856137e+06 -2.571484e+06 + 6 1 Li 10.180814 8.222176 3.244717 -4.360376e-04 -1.214240e-02 1.991126e-03 6.956559e+06 9.231814e+05 -2.734322e+06 + 7 1 Li 3.337455 5.830994 1.788098 -1.692522e-03 8.892809e-03 -3.526441e-03 -1.741990e+06 -1.090562e+06 1.655764e+06 + 8 1 Li 10.811047 4.067167 7.417639 -6.559194e-03 -1.302249e-03 4.720236e-03 -9.486647e+05 -2.832428e+06 -9.152719e+05 + 9 1 Li 1.224535 5.107511 9.887569 -5.680548e-03 5.423417e-03 -1.416143e-03 6.141086e+06 -3.040265e+06 1.161468e+05 + 10 1 Li 9.875782 10.183349 9.641676 -1.622258e-04 8.114432e-04 -1.050477e-02 -3.456617e+06 -1.261056e+07 -7.841780e+06 + 11 1 Li 7.115374 2.914836 5.625275 6.996382e-03 5.137885e-03 -1.122399e-03 3.839228e+06 1.382137e+05 -6.109137e+06 + 12 1 Li 0.959947 1.487192 8.187758 -1.492193e-03 1.812305e-03 -6.488789e-03 -1.200474e+06 3.560162e+06 -8.711157e+06 + 13 1 Li 0.186802 -0.222848 2.389619 5.271849e-03 -6.542888e-03 1.043239e-02 -2.674724e+06 2.652501e+06 1.753279e+06 + 14 1 Li -3.988214 0.770027 10.613345 4.293464e-03 -6.829562e-03 -7.501302e-03 4.767152e+06 6.852809e+05 5.490088e+06 + 15 2 P 11.330774 11.254987 5.064886 -6.772053e-03 -7.971343e-04 -6.671114e-04 2.069805e+07 2.506650e+07 1.571626e+07 + 16 2 P 1.762253 4.582581 6.087149 -2.239041e-03 -4.085566e-03 3.615313e-03 -7.817062e+06 -1.208439e+07 -2.957959e+06 + 17 2 P 5.002814 -0.288789 3.248160 -3.303619e-03 2.285908e-03 -4.844883e-05 6.919035e+06 4.475503e+06 -2.139470e+07 + 18 2 P 4.805745 4.597085 7.945143 -2.333555e-03 -4.590521e-03 1.170945e-03 -3.043812e+06 2.289064e+07 5.430135e+06 + 19 2 P 10.769334 1.743233 0.746405 -8.305101e-04 -1.346826e-03 2.843883e-04 6.876917e+06 -1.102445e+07 9.473150e+06 + 20 2 P -1.413132 2.659284 10.654765 6.244413e-03 -5.396458e-04 1.307457e-03 -1.583215e+07 6.648419e+06 -1.228715e+07 + 21 3 S 8.588510 0.159566 6.783550 -1.637189e-03 4.047143e-03 1.618935e-03 1.342060e+06 -9.441468e+05 -2.025169e+06 + 22 3 S 1.331819 3.618157 4.380950 1.498040e-04 -2.096481e-03 -3.430858e-03 2.493945e+06 -4.580081e+06 7.945717e+06 + 23 3 S 12.168588 2.114103 2.267317 -2.093969e-03 -1.312891e-03 -1.653185e-03 -1.358730e+07 -1.134229e+07 3.085450e+06 + 24 3 S -2.785964 2.512928 9.128225 4.268769e-03 2.303496e-03 1.220593e-03 -5.934948e+06 -6.251172e+06 -4.825318e+06 + 25 3 S 9.139216 2.991583 0.881090 6.723821e-04 -3.735196e-03 1.496818e-03 1.068180e+07 1.507830e+06 -4.353905e+06 + 26 3 S 0.120982 1.381114 10.324116 2.858490e-03 2.445568e-03 -4.457671e-03 8.448190e+06 -6.678383e+06 1.178171e+07 + 27 3 S 9.569369 3.294989 5.485893 2.595737e-03 2.720817e-03 -6.371785e-03 2.653534e+06 -1.155848e+06 -1.368017e+06 + 28 3 S 0.009475 0.542808 5.828392 -5.290352e-04 3.051272e-03 -1.636437e-03 -9.571281e+05 3.228081e+07 3.467589e+06 + 29 3 S 9.071332 -0.256198 3.479266 -2.502125e-03 3.161112e-03 5.921018e-04 -4.335310e+06 -6.058532e+06 7.864924e+05 + 30 3 S 0.525362 4.012694 7.689616 -3.247588e-03 -5.180153e-04 -4.028769e-03 1.437222e+07 7.289567e+06 -6.717557e+06 + 31 3 S 6.082985 0.315488 1.567650 2.066109e-03 -2.290033e-03 5.045802e-04 -3.035094e+06 -8.292807e+06 6.143146e+06 + 32 3 S 3.883659 4.367117 9.712968 -4.691332e-04 1.194306e-03 -1.915977e-03 -6.004677e+06 -3.604390e+06 6.718578e+05 + 33 3 S 6.328487 3.623316 3.453879 -4.132248e-03 1.885264e-03 1.586693e-03 -6.188867e+06 -1.082257e+07 -7.075811e+06 + 34 3 S 3.275875 0.680183 7.962493 -5.551216e-03 7.001778e-03 -2.062679e-03 -5.397141e+06 1.255319e+07 -3.067180e+06 + 35 3 S 12.135742 5.506589 0.431658 9.855744e-04 -6.240404e-04 -1.518768e-03 6.570918e+06 1.043483e+07 -2.837755e+06 + 36 3 S -2.782024 -1.315745 10.315950 2.162306e-03 -1.690208e-03 4.223248e-04 5.324879e+06 -1.077918e+07 8.266310e+06 + 37 3 S 6.653005 0.422872 10.301396 -1.005848e-03 3.918684e-03 -1.908429e-03 2.122050e+06 2.044984e+07 -2.213615e+07 + 38 3 S 2.664295 3.792922 1.023148 5.264594e-04 -4.134035e-03 3.687750e-03 -4.088405e+06 -4.917121e+06 1.556289e+07 + 39 3 S 3.517127 1.060957 3.307235 -3.961288e-04 1.546135e-03 -8.401220e-04 -1.467897e+07 -8.596292e+06 7.265110e+06 + 40 3 S 6.437192 3.444077 7.749513 -4.684467e-03 -4.401345e-03 2.903532e-03 5.664159e+06 -6.858920e+06 1.399612e+07 + 41 3 S 6.051302 0.340601 5.039706 -4.459787e-03 -2.205602e-03 1.100216e-03 -8.700373e+06 -9.283552e+06 -6.027721e+06 + 42 3 S 3.752919 3.737674 6.292302 -1.958598e-03 -1.381564e-03 2.722571e-03 -1.458861e+07 1.281341e+07 -2.881223e+06 + 43 1 Li 13.083917 4.720013 2.476035 1.507696e-02 -2.493398e-03 1.594849e-04 -2.767951e+06 -2.332967e+06 2.631654e+06 + 44 1 Li -0.418144 6.559150 7.223090 1.050975e-03 5.736114e-03 -4.960709e-03 8.693328e+06 3.814535e+05 5.086835e+05 + 45 1 Li 11.696364 10.771757 1.237013 4.261825e-03 9.411604e-04 -9.802715e-03 3.345648e+06 8.302988e+06 -8.331901e+05 + 46 1 Li 10.035676 5.536347 1.441646 -5.199148e-03 -1.410812e-02 2.332980e-03 -1.003745e+07 -5.611780e+06 2.700935e+06 + 47 1 Li -0.224454 -1.316903 10.141691 6.721492e-03 7.777641e-03 -3.612413e-03 2.968059e+06 1.870888e+06 -1.378042e+06 + 48 1 Li 8.627592 9.136208 5.513859 1.320413e-03 1.362462e-02 -1.763485e-04 1.549225e+05 -2.277818e+05 8.999838e+06 + 49 1 Li 10.898714 1.211148 4.504907 -2.758268e-03 -5.838271e-03 3.717523e-03 4.368286e+06 5.604331e+06 -2.064742e+05 + 50 1 Li 2.837805 7.431737 8.238646 -3.950002e-03 -9.819989e-03 -2.656924e-03 6.275025e+06 4.143585e+06 -7.558937e+06 + 51 1 Li 6.571449 8.400346 1.555791 1.789188e-03 -2.045324e-03 -1.150895e-03 4.468265e+05 1.293122e+06 2.526012e+06 + 52 1 Li 6.936328 7.744355 9.053966 5.661328e-03 -6.002564e-03 -7.923682e-03 -1.182485e+07 4.818622e+06 -2.778711e+06 + 53 1 Li 2.444818 1.226148 5.537768 4.716371e-03 8.022330e-03 1.802241e-03 4.152757e+06 -7.458808e+05 -3.801150e+06 + 54 1 Li 4.092243 6.771761 5.343582 4.897340e-03 3.900257e-03 -1.183781e-02 -7.269068e+05 2.768256e+06 1.098265e+07 + 55 1 Li 1.034629 9.400959 4.150716 7.966530e-03 6.516586e-03 2.708930e-03 -3.243808e+06 -1.024318e+06 -5.908699e+06 + 56 1 Li 2.663190 8.271684 0.452709 -1.903635e-03 2.963359e-03 3.564173e-03 2.449126e+06 5.808129e+06 -1.148931e+07 + 57 2 P 9.762883 5.317406 5.224486 5.067267e-03 -2.491982e-03 2.698264e-04 -1.685569e+07 -2.203690e+06 -1.290388e+07 + 58 2 P 3.640332 10.521638 6.045495 5.011203e-03 -2.553753e-03 1.656075e-03 2.383227e+07 -1.783986e+07 -1.534277e+06 + 59 2 P 6.704903 5.597373 3.209275 -1.724678e-03 -2.240290e-03 4.067219e-03 1.514020e+07 -2.057581e+07 1.068371e+05 + 60 2 P 6.543124 10.682015 8.172440 -1.942331e-03 -1.700667e-04 6.417891e-03 -8.478111e+06 -4.055022e+07 -6.607640e+06 + 61 2 P 12.604624 7.564918 0.649314 -2.898277e-04 1.833269e-03 2.590158e-03 1.750901e+07 -1.639020e+07 -1.694220e+07 + 62 2 P 0.380532 8.634672 10.568617 -3.952310e-03 1.477146e-03 -1.827129e-05 -1.243286e+07 -1.664931e+07 -2.284720e+06 + 63 3 S 10.176445 6.206212 6.981357 -8.851792e-04 3.317534e-03 2.645974e-04 -9.040344e+06 7.257742e+05 1.690818e+06 + 64 3 S 3.359722 9.675008 4.244677 2.819385e-03 -5.211573e-03 9.137539e-04 -1.393665e+07 -8.856123e+06 -6.130613e+06 + 65 3 S 14.016165 7.690775 2.143237 6.804381e-03 -1.370884e-03 1.071386e-03 4.408530e+06 -4.363731e+06 1.494971e+07 + 66 3 S -0.992094 8.175509 8.975624 1.887073e-03 1.380503e-03 -2.412830e-03 1.541253e+07 1.222067e+07 2.392984e+07 + 67 3 S 10.939092 8.584914 0.924924 2.018102e-03 -1.802613e-03 3.102015e-03 -2.461465e+07 9.342497e+06 1.214044e+07 + 68 3 S 2.069208 7.363230 10.477034 1.411143e-03 -8.281716e-04 -4.984810e-03 -1.259160e+07 1.188446e+07 -2.367069e+06 + 69 3 S 11.227996 9.283907 5.322317 3.528360e-03 -9.143466e-04 -6.384518e-03 1.616558e+06 -2.476397e+07 -3.868775e+06 + 70 3 S 1.722489 6.609230 5.901208 3.152771e-03 3.830024e-04 3.897227e-03 1.426868e+06 2.486738e+06 9.854398e+06 + 71 3 S 10.928936 5.919750 3.697525 7.711976e-03 8.304753e-03 -7.946829e-04 3.934167e+06 -4.750605e+05 -3.143984e+06 + 72 3 S 2.569137 9.925411 7.640327 -1.822310e-03 -4.017813e-03 1.790377e-03 6.958302e+06 -1.077232e+07 2.450887e+06 + 73 3 S 7.628027 6.145520 1.544061 -1.347722e-03 4.272201e-03 1.261689e-03 1.494093e+07 4.977017e+06 -1.855420e+07 + 74 3 S 5.586860 9.896571 9.799541 -5.122887e-03 -1.479480e-04 -2.417037e-03 3.978008e+06 1.048801e+07 -6.609133e+06 + 75 3 S 8.208032 9.602035 3.275045 1.231009e-03 1.131484e-03 -2.691924e-03 -4.435875e+06 2.340962e+07 -2.055780e+06 + 76 3 S 5.105942 6.626332 7.569601 -3.911121e-03 4.917309e-03 -3.386188e-03 -5.092903e+06 -1.105730e+07 -1.579911e+06 + 77 3 S 13.944659 11.664462 0.523684 3.350287e-03 6.229909e-04 1.201772e-03 2.838763e+06 9.620903e+06 9.816948e+06 + 78 3 S -0.868829 4.616289 10.889194 1.637274e-03 1.585463e-04 5.245704e-03 3.840709e+06 5.904997e+06 3.027589e+06 + 79 3 S 8.458643 6.517075 10.238413 -4.572753e-03 -4.343713e-03 -5.445297e-04 1.042403e+07 -1.607811e+07 6.998764e+06 + 80 3 S 4.673270 9.921633 1.181862 -2.110355e-03 -1.196974e-03 3.809956e-03 8.997454e+05 -1.416743e+06 -2.249708e+07 + 81 3 S 5.107239 6.763729 3.334240 5.470515e-03 -2.817061e-03 -6.973508e-04 -1.936993e+07 1.839210e+07 -2.376702e+06 + 82 3 S 8.170247 9.470605 7.850741 7.333751e-05 1.111364e-03 2.651812e-03 1.648830e+07 4.467519e+06 7.771479e+06 + 83 3 S 7.735713 6.174107 4.953929 -3.105453e-03 5.450519e-03 3.587516e-03 1.445132e+07 1.125858e+07 1.967504e+07 + 84 3 S 5.662967 9.800087 6.331511 -4.122434e-03 -3.033165e-03 -1.635491e-03 -1.198077e+07 2.056224e+07 8.149310e+06 +ITEM: TIMESTEP +149001 +ITEM: NUMBER OF ATOMS +84 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-5.057443 16.482010 3.602843 +-1.679003 11.923184 -5.057443 +0.000000 11.315800 -1.679003 +ITEM: ATOMS id type element x y z vx vy vz fx fy fz + 1 1 Li 7.954601 1.966646 2.540990 2.640161e-03 -6.870297e-03 -1.159116e-03 -8.375076e+06 -5.048389e+06 4.275140e+06 + 2 1 Li 0.217273 10.093515 7.922285 -1.056661e-02 6.050823e-03 -3.079458e-03 -1.701799e+07 7.560991e+06 -3.431906e+06 + 3 1 Li 4.917999 2.188059 9.951333 3.948010e-03 -1.000177e-02 -4.925599e-03 1.549785e+05 -6.114782e+06 -1.869625e+06 + 4 1 Li 4.608803 2.434950 1.457658 -9.693048e-04 -3.943664e-03 3.443091e-03 5.934581e+06 -2.838346e+06 5.689250e+06 + 5 1 Li 8.061589 4.004128 9.613953 5.000373e-03 3.608745e-03 -2.676932e-03 4.205616e+06 7.807585e+06 -1.868293e+06 + 6 1 Li 10.180552 8.199252 3.248034 3.492238e-04 -1.187256e-02 1.623881e-03 5.961272e+06 2.425684e+06 -3.142902e+06 + 7 1 Li 3.334223 5.847809 1.781734 -1.912076e-03 8.654049e-03 -3.273878e-03 -2.032344e+06 -2.041163e+06 2.190291e+06 + 8 1 Li 10.798565 4.064419 7.426473 -6.609123e-03 -1.571811e-03 4.535312e-03 -4.697273e+05 -1.735387e+06 -1.706245e+06 + 9 1 Li 1.214624 5.117561 9.884996 -4.885859e-03 5.024798e-03 -1.394696e-03 6.454223e+06 -3.045150e+06 1.095752e+05 + 10 1 Li 9.875013 10.183639 9.620939 -5.890373e-04 -6.614455e-04 -1.132645e-02 -3.598820e+06 -1.161717e+07 -6.667126e+06 + 11 1 Li 7.129107 2.924471 5.622466 7.379309e-03 5.136663e-03 -1.799557e-03 3.112907e+06 3.059805e+05 -5.166136e+06 + 12 1 Li 0.956994 1.491191 8.174535 -1.657339e-03 2.234932e-03 -7.505681e-03 -1.657693e+06 3.575876e+06 -8.651802e+06 + 13 1 Li 0.196373 -0.235225 2.409424 4.898509e-03 -6.126898e-03 1.059649e-02 -3.006461e+06 3.615560e+06 1.897286e+06 + 14 1 Li -3.979753 0.757211 10.599707 4.822503e-03 -6.689878e-03 -6.781288e-03 4.350028e+06 1.000372e+06 5.708834e+06 + 15 2 P 11.318521 11.254258 5.064065 -6.115233e-03 -9.087947e-05 -2.205525e-04 2.490976e+07 2.660008e+07 1.688570e+07 + 16 2 P 1.757763 4.574512 6.093869 -2.426221e-03 -4.338747e-03 3.444970e-03 -6.869151e+06 -8.214136e+06 -8.108581e+06 + 17 2 P 4.996807 -0.284275 3.247563 -3.066707e-03 2.352107e-03 -6.452142e-04 9.181911e+06 1.329359e+06 -2.255396e+07 + 18 2 P 4.801185 4.589004 7.947463 -2.391379e-03 -3.854956e-03 1.286009e-03 -2.157540e+06 2.938858e+07 3.518574e+06 + 19 2 P 10.767916 1.740405 0.747175 -5.988862e-04 -1.626099e-03 5.158559e-04 9.831217e+06 -1.008125e+07 7.686603e+06 + 20 2 P -1.401764 2.658296 10.656878 5.718359e-03 -3.542025e-04 1.013825e-03 -2.036118e+07 6.785189e+06 -8.811056e+06 + 21 3 S 8.585549 0.167211 6.786611 -1.618323e-03 3.976042e-03 1.517843e-03 -5.831733e+05 -2.777976e+06 -4.994149e+06 + 22 3 S 1.332099 3.614128 4.374643 2.269879e-04 -2.191322e-03 -3.155352e-03 3.448104e+06 -3.526639e+06 1.160628e+07 + 23 3 S 12.164261 2.111406 2.264270 -2.426325e-03 -1.608000e-03 -1.550435e-03 -1.261885e+07 -1.169527e+07 4.051384e+06 + 24 3 S -2.778007 2.517033 9.130409 4.086071e-03 2.118711e-03 1.095892e-03 -6.203429e+06 -6.866668e+06 -4.169684e+06 + 25 3 S 9.140682 2.984504 0.883764 9.250395e-04 -3.659551e-03 1.369219e-03 8.858855e+06 2.692677e+06 -4.743573e+06 + 26 3 S 0.126606 1.385600 10.315997 3.084298e-03 2.241703e-03 -4.117807e-03 9.950793e+06 -7.832688e+06 1.225460e+07 + 27 3 S 9.574347 3.300177 5.473838 2.654050e-03 2.637959e-03 -6.361734e-03 2.874608e+06 -4.013766e+06 -5.311985e+05 + 28 3 S 0.008515 0.549431 5.825428 -5.390556e-04 3.795016e-03 -1.532115e-03 -3.015684e+04 2.569213e+07 3.797851e+06 + 29 3 S 9.066572 -0.250323 3.480452 -2.610801e-03 2.981867e-03 6.165209e-04 -4.990571e+06 -6.279773e+06 1.320429e+06 + 30 3 S 0.519559 4.012029 7.681854 -2.872058e-03 -3.374408e-04 -4.152536e-03 1.289325e+07 6.258104e+06 -4.404598e+06 + 31 3 S 6.086761 0.310894 1.568717 1.964456e-03 -2.480021e-03 6.659750e-04 -3.846067e+06 -7.146070e+06 6.366765e+06 + 32 3 S 3.882637 4.369334 9.709381 -6.377573e-04 1.079886e-03 -1.852600e-03 -7.039127e+06 -4.613505e+06 3.349942e+06 + 33 3 S 6.320585 3.626672 3.456743 -4.261419e-03 1.547767e-03 1.396986e-03 -5.384209e+06 -1.410071e+07 -6.719356e+06 + 34 3 S 3.265405 0.693904 7.958632 -5.664356e-03 7.196643e-03 -2.117052e-03 -5.544608e+06 5.243388e+06 -1.941569e+06 + 35 3 S 12.137744 5.505674 0.428707 1.151503e-03 -3.345172e-04 -1.565214e-03 6.486359e+06 1.136594e+07 -1.340629e+06 + 36 3 S -2.777848 -1.319268 10.316920 2.287703e-03 -1.948186e-03 6.379071e-04 5.135568e+06 -9.590560e+06 8.339194e+06 + 37 3 S 6.651233 0.430862 10.297292 -9.522816e-04 4.406063e-03 -2.456116e-03 1.541403e+06 1.833602e+07 -2.040457e+07 + 38 3 S 2.665124 3.784890 1.030451 4.528944e-04 -4.215317e-03 4.020618e-03 -1.305512e+06 -3.010189e+06 1.135725e+07 + 39 3 S 3.516041 1.063696 3.305848 -7.944857e-04 1.324062e-03 -6.452764e-04 -1.584156e+07 -7.683896e+06 7.232769e+06 + 40 3 S 6.428424 3.435603 7.755324 -4.487323e-03 -4.568988e-03 3.237404e-03 7.397468e+06 -7.753793e+06 1.266481e+07 + 41 3 S 6.042633 0.336263 5.041636 -4.671847e-03 -2.422423e-03 9.453254e-04 -9.322533e+06 -8.164899e+06 -5.318382e+06 + 42 3 S 3.748854 3.735370 6.297373 -2.333522e-03 -1.055730e-03 2.613251e-03 -1.480173e+07 1.144428e+07 -4.308196e+06 + 43 1 Li 13.111985 4.714727 2.476521 1.460207e-02 -2.713850e-03 3.841329e-04 -3.699770e+06 -1.531626e+06 1.093052e+06 + 44 1 Li -0.415077 6.570117 7.213832 2.074656e-03 5.737199e-03 -4.888131e-03 8.290617e+06 1.559867e+05 2.406013e+05 + 45 1 Li 11.704754 10.774587 1.218392 4.622109e-03 1.917091e-03 -9.819716e-03 2.984550e+06 7.883338e+06 -3.354591e+05 + 46 1 Li 10.024437 5.509047 1.446242 -6.304384e-03 -1.470161e-02 2.642062e-03 -8.669855e+06 -5.455787e+06 2.609345e+06 + 47 1 Li -0.211297 -1.302023 10.134754 6.959428e-03 7.947062e-03 -3.767077e-03 1.569114e+06 1.628357e+06 -1.499939e+06 + 48 1 Li 8.630382 9.161955 5.514697 1.338748e-03 1.351523e-02 8.923095e-04 2.666945e+05 -3.438913e+05 8.615030e+06 + 49 1 Li 10.893922 1.200717 4.511860 -2.193075e-03 -5.127897e-03 3.666164e-03 4.705307e+06 5.586657e+06 -3.042194e+05 + 50 1 Li 2.830859 7.413740 8.232679 -3.164778e-03 -9.236535e-03 -3.581913e-03 6.321418e+06 4.592098e+06 -7.940030e+06 + 51 1 Li 6.574828 8.396604 1.553875 1.829401e-03 -1.856191e-03 -8.542263e-04 3.786158e+05 1.641027e+06 2.264769e+06 + 52 1 Li 6.945483 7.733590 9.038591 4.153147e-03 -5.402742e-03 -8.235798e-03 -1.254164e+07 4.534435e+06 -3.086291e+06 + 53 1 Li 2.454364 1.241132 5.540791 5.150516e-03 7.879231e-03 1.335939e-03 3.438017e+06 -8.886995e+05 -3.728639e+06 + 54 1 Li 4.101412 6.779574 5.322500 4.700172e-03 4.222184e-03 -1.030185e-02 -2.079030e+06 2.895113e+06 1.327910e+07 + 55 1 Li 1.049430 9.412991 4.155176 7.496858e-03 6.339270e-03 1.965563e-03 -3.782238e+06 -1.310565e+06 -6.109094e+06 + 56 1 Li 2.659966 8.277948 0.458167 -1.593179e-03 3.664369e-03 2.124329e-03 2.500136e+06 6.024006e+06 -1.194026e+07 + 57 2 P 9.771956 5.312534 5.224608 4.578553e-03 -2.425178e-03 -1.113500e-04 -1.707588e+07 6.092833e+06 -1.504250e+07 + 58 2 P 3.650348 10.516208 6.048521 5.554117e-03 -2.965282e-03 1.616747e-03 1.817425e+07 -1.349878e+07 -6.946839e+05 + 59 2 P 6.702012 5.592555 3.216941 -1.218562e-03 -2.750656e-03 4.014885e-03 2.140523e+07 -1.790774e+07 -2.310950e+06 + 60 2 P 6.539267 10.680573 8.184396 -2.134525e-03 -1.181656e-03 6.132314e-03 -6.460397e+06 -3.400695e+07 -1.181055e+07 + 61 2 P 12.604575 7.567926 0.653788 2.108077e-04 1.318972e-03 2.124033e-03 1.922471e+07 -2.071897e+07 -1.632873e+07 + 62 2 P 0.372783 8.637121 10.568562 -4.218083e-03 9.872736e-04 -7.106540e-05 -8.738377e+06 -1.881150e+07 -1.611070e+06 + 63 3 S 10.174622 6.212528 6.981941 -1.106347e-03 3.296271e-03 3.001685e-04 -8.186823e+06 -9.551242e+05 1.132120e+06 + 64 3 S 3.364590 9.664850 4.246178 2.446401e-03 -5.399485e-03 7.607620e-04 -1.331132e+07 -7.645674e+06 -5.149495e+06 + 65 3 S 14.029087 7.687914 2.145575 6.856104e-03 -1.473531e-03 1.442037e-03 2.382378e+06 -4.032628e+06 1.374807e+07 + 66 3 S -0.988134 8.178426 8.971666 2.259331e-03 1.692197e-03 -1.771400e-03 1.374991e+07 1.211026e+07 2.394418e+07 + 67 3 S 10.942273 8.581641 0.931056 1.341841e-03 -1.519872e-03 3.413133e-03 -2.607479e+07 1.144567e+07 1.286378e+07 + 68 3 S 2.071512 7.362023 10.467546 1.036144e-03 -4.988734e-04 -4.997196e-03 -1.538910e+07 1.286207e+07 -6.647386e+05 + 69 3 S 11.234626 9.281606 5.310128 3.543206e-03 -1.557259e-03 -6.436084e-03 9.910312e+05 -2.461394e+07 -2.732355e+06 + 70 3 S 1.728504 6.609883 5.908799 3.169927e-03 4.035827e-04 4.132368e-03 1.198800e+06 -7.493844e+05 9.694497e+06 + 71 3 S 10.943744 5.935332 3.695989 7.736886e-03 8.200055e-03 -8.284535e-04 1.194637e+06 -4.023387e+06 2.289891e+05 + 72 3 S 2.565798 9.917533 7.643735 -1.615622e-03 -4.257518e-03 1.808997e-03 8.028552e+06 -9.178707e+06 -2.761722e+05 + 73 3 S 7.625951 6.153740 1.546036 -9.511275e-04 4.350161e-03 8.054895e-04 1.472030e+07 2.755723e+06 -1.569266e+07 + 74 3 S 5.577280 9.896695 9.794842 -4.988398e-03 1.136394e-04 -2.540654e-03 4.129813e+06 9.388361e+06 -3.829265e+06 + 75 3 S 8.210256 9.604788 3.269918 1.104624e-03 1.739466e-03 -2.724202e-03 -4.680608e+06 2.339670e+07 -1.530537e+06 + 76 3 S 5.098516 6.635509 7.563242 -4.020535e-03 4.535056e-03 -3.398455e-03 -4.880498e+06 -1.600496e+07 -7.723225e+05 + 77 3 S 13.951072 11.665792 0.526185 3.400827e-03 8.496448e-04 1.435057e-03 2.414115e+06 7.917091e+06 8.467301e+06 + 78 3 S -0.865608 4.616609 10.899169 1.732107e-03 3.106125e-04 5.286287e-03 4.070035e+06 5.750423e+06 2.259510e+06 + 79 3 S 8.450181 6.508542 10.237537 -4.250374e-03 -4.726496e-03 -3.642657e-04 1.222807e+07 -1.491175e+07 6.512664e+06 + 80 3 S 4.669308 9.919308 1.188498 -2.063106e-03 -1.229894e-03 3.169927e-03 1.816629e+06 -1.591785e+06 -2.468031e+07 + 81 3 S 5.117018 6.758764 3.332805 4.864927e-03 -2.274983e-03 -7.707966e-04 -2.448081e+07 2.173235e+07 -3.508816e+06 + 82 3 S 8.170835 9.472766 7.855953 4.919365e-04 1.235312e-03 2.840635e-03 1.544601e+07 5.440142e+06 7.726785e+06 + 83 3 S 7.730353 6.184698 4.961271 -2.673840e-03 5.670798e-03 4.053901e-03 1.713607e+07 7.815874e+06 1.737305e+07 + 84 3 S 5.654828 9.794965 6.328621 -4.366333e-03 -2.472486e-03 -1.387286e-03 -8.339269e+06 2.089771e+07 1.007723e+07 +ITEM: TIMESTEP +149002 +ITEM: NUMBER OF ATOMS +84 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-5.057443 16.482010 3.602843 +-1.679003 11.923184 -5.057443 +0.000000 11.315800 -1.679003 +ITEM: ATOMS id type element x y z vx vy vz fx fy fz + 1 1 Li 7.958467 1.953027 2.539202 1.586336e-03 -7.432808e-03 -6.266699e-04 -8.804024e+06 -4.739067e+06 4.417803e+06 + 2 1 Li 0.195506 10.106131 7.916214 -1.243798e-02 6.919303e-03 -3.468440e-03 -1.463123e+07 7.210708e+06 -3.211809e+06 + 3 1 Li 4.925219 2.168425 9.941681 3.894475e-03 -1.061035e-02 -5.145379e-03 -7.417861e+05 -4.667888e+06 -2.120456e+06 + 4 1 Li 4.607594 2.427097 1.464773 -2.464807e-04 -4.250670e-03 4.088634e-03 5.912023e+06 -2.518208e+06 5.212566e+06 + 5 1 Li 8.071569 4.011811 9.608695 5.452218e-03 4.532944e-03 -2.849256e-03 3.618479e+06 7.700511e+06 -1.174020e+06 + 6 1 Li 10.181662 8.177004 3.250610 1.000216e-03 -1.142144e-02 1.212939e-03 4.801615e+06 4.125158e+06 -3.511436e+06 + 7 1 Li 3.330540 5.864061 1.775906 -2.166289e-03 8.314585e-03 -2.957977e-03 -2.301124e+06 -2.910067e+06 2.773595e+06 + 8 1 Li 10.786038 4.061291 7.434865 -6.605123e-03 -1.703597e-03 4.256662e-03 4.252824e+04 -5.573228e+05 -2.548906e+06 + 9 1 Li 1.206240 5.126840 9.882453 -4.065471e-03 4.633351e-03 -1.374617e-03 6.708926e+06 -3.035405e+06 1.176652e+05 + 10 1 Li 9.873388 10.181276 9.598772 -1.024113e-03 -1.989558e-03 -1.200288e-02 -3.618989e+06 -1.033435e+07 -5.332776e+06 + 11 1 Li 7.143475 2.934126 5.618484 7.674390e-03 5.162616e-03 -2.350390e-03 2.303893e+06 5.039042e+05 -4.053095e+06 + 12 1 Li 0.953679 1.496015 8.159403 -1.883732e-03 2.653153e-03 -8.504250e-03 -2.197473e+06 3.486780e+06 -8.373091e+06 + 13 1 Li 0.205212 -0.246698 2.429563 4.498341e-03 -5.612503e-03 1.078291e-02 -3.226776e+06 4.408437e+06 1.965210e+06 + 14 1 Li -3.970334 0.744673 10.587453 5.296328e-03 -6.523556e-03 -6.046984e-03 3.823129e+06 1.243562e+06 5.893926e+06 + 15 2 P 11.307632 11.254884 5.064120 -5.364812e-03 6.295747e-04 2.472175e-04 2.826838e+07 2.638239e+07 1.745900e+07 + 16 2 P 1.752940 4.566071 6.100134 -2.584105e-03 -4.485652e-03 3.142526e-03 -5.557185e+06 -4.046119e+06 -1.299025e+07 + 17 2 P 4.991301 -0.279712 3.245807 -2.778705e-03 2.335589e-03 -1.263556e-03 1.098687e+07 -1.756359e+06 -2.315760e+07 + 18 2 P 4.796556 4.582484 7.949959 -2.424451e-03 -2.972956e-03 1.350307e-03 -1.072802e+06 3.421882e+07 1.643983e+06 + 19 2 P 10.767006 1.737063 0.748331 -2.898928e-04 -1.873362e-03 6.899451e-04 1.269958e+07 -8.656189e+06 5.299925e+06 + 20 2 P -1.391501 2.657678 10.658530 5.088129e-03 -1.692486e-04 8.184330e-04 -2.410403e+07 6.706524e+06 -5.237452e+06 + 21 3 S 8.582572 0.174678 6.789405 -1.647806e-03 3.867608e-03 1.350309e-03 -2.215470e+06 -4.111212e+06 -7.240131e+06 + 22 3 S 1.332548 3.609939 4.368947 3.268861e-04 -2.263113e-03 -2.793551e-03 4.237559e+06 -2.697245e+06 1.486019e+07 + 23 3 S 12.159326 2.108147 2.261439 -2.731590e-03 -1.910130e-03 -1.422943e-03 -1.147060e+07 -1.187099e+07 5.124254e+06 + 24 3 S -2.770406 2.520779 9.132373 3.899221e-03 1.920222e-03 9.890243e-04 -6.623104e+06 -7.522433e+06 -3.594987e+06 + 25 3 S 9.142580 2.977596 0.886187 1.128067e-03 -3.559336e-03 1.236058e-03 6.928562e+06 3.680124e+06 -4.928254e+06 + 26 3 S 0.132689 1.389659 10.308528 3.346687e-03 2.015764e-03 -3.774244e-03 1.109387e+07 -8.604743e+06 1.249847e+07 + 27 3 S 9.579438 3.305136 5.461821 2.719669e-03 2.481431e-03 -6.337011e-03 3.036058e+06 -6.995211e+06 2.249566e+05 + 28 3 S 0.007573 0.557296 5.822676 -5.241810e-04 4.360744e-03 -1.421076e-03 9.755234e+05 1.872102e+07 4.132533e+06 + 29 3 S 9.061587 -0.244791 3.481697 -2.735796e-03 2.803362e-03 6.556882e-04 -5.427335e+06 -6.291796e+06 1.873769e+06 + 30 3 S 0.514430 4.011674 7.673915 -2.544235e-03 -1.867274e-04 -4.216145e-03 1.109391e+07 5.108516e+06 -1.874391e+06 + 31 3 S 6.090323 0.305968 1.570094 1.846096e-03 -2.638826e-03 8.295610e-04 -4.492548e+06 -5.806243e+06 6.322955e+06 + 32 3 S 3.881269 4.371311 9.705981 -8.330557e-04 9.423152e-04 -1.721521e-03 -8.054073e+06 -5.492123e+06 5.991491e+06 + 33 3 S 6.312450 3.629312 3.459256 -4.373584e-03 1.128338e-03 1.220631e-03 -4.626791e+06 -1.730830e+07 -6.234594e+06 + 34 3 S 3.254720 0.707815 7.954697 -5.784915e-03 7.203626e-03 -2.143196e-03 -5.586433e+06 -2.219695e+06 -7.805929e+05 + 35 3 S 12.140063 5.505329 0.425708 1.313586e-03 -2.769862e-05 -1.575402e-03 6.256231e+06 1.188866e+07 2.318704e+04 + 36 3 S -2.773444 -1.323256 10.318296 2.409165e-03 -2.176026e-03 8.535317e-04 4.903623e+06 -8.436920e+06 8.304700e+06 + 37 3 S 6.649554 0.439732 10.292202 -9.147426e-04 4.833952e-03 -2.952517e-03 9.917655e+05 1.577793e+07 -1.825652e+07 + 38 3 S 2.665884 3.776748 1.038279 4.519015e-04 -4.251027e-03 4.245889e-03 1.379560e+06 -1.163683e+06 7.194037e+06 + 39 3 S 3.514171 1.066042 3.304828 -1.217897e-03 1.127088e-03 -4.542667e-04 -1.668165e+07 -6.866406e+06 7.095122e+06 + 40 3 S 6.420069 3.426780 7.761729 -4.255896e-03 -4.759150e-03 3.536277e-03 8.684622e+06 -8.301165e+06 1.121738e+07 + 41 3 S 6.033543 0.331548 5.043291 -4.901760e-03 -2.610148e-03 8.113986e-04 -9.795771e+06 -6.970144e+06 -4.559644e+06 + 42 3 S 3.744083 3.733659 6.302207 -2.710494e-03 -7.685459e-04 2.471679e-03 -1.471545e+07 1.007104e+07 -5.573975e+06 + 43 1 Li 13.139047 4.709123 2.477255 1.403470e-02 -2.840155e-03 4.216748e-04 -4.566652e+06 -7.548233e+05 -4.419477e+05 + 44 1 Li -0.410125 6.581040 7.204673 3.030465e-03 5.719946e-03 -4.850458e-03 7.625760e+06 -1.298748e+04 1.720048e+04 + 45 1 Li 11.713803 10.779210 1.199805 4.936464e-03 2.825545e-03 -9.788596e-03 2.543959e+06 7.240417e+06 1.165450e+05 + 46 1 Li 10.011261 5.480656 1.451411 -7.234088e-03 -1.528049e-02 2.938673e-03 -7.132908e+06 -5.184506e+06 2.478480e+06 + 47 1 Li -0.197849 -1.286851 10.127511 7.026566e-03 8.097477e-03 -3.939153e-03 5.944245e+04 1.443869e+06 -1.617610e+06 + 48 1 Li 8.633224 9.187462 5.517508 1.375353e-03 1.340574e-02 1.892391e-03 4.361665e+05 -4.551405e+05 7.943359e+06 + 49 1 Li 10.890249 1.191619 4.518709 -1.595760e-03 -4.432068e-03 3.605130e-03 4.979992e+06 5.505384e+06 -4.289726e+05 + 50 1 Li 2.825405 7.396901 8.224923 -2.389793e-03 -8.609160e-03 -4.536673e-03 6.222011e+06 5.064078e+06 -8.069450e+06 + 51 1 Li 6.578281 8.393254 1.552492 1.861539e-03 -1.625381e-03 -5.890243e-04 2.877035e+05 2.025773e+06 2.045077e+06 + 52 1 Li 6.951722 7.723965 9.022607 2.589639e-03 -4.857884e-03 -8.580896e-03 -1.292914e+07 4.048696e+06 -3.216862e+06 + 53 1 Li 2.464640 1.255829 5.542938 5.499578e-03 7.725159e-03 8.862059e-04 2.702783e+06 -1.064843e+06 -3.587917e+06 + 54 1 Li 4.110070 6.787987 5.304587 4.351050e-03 4.563523e-03 -8.528065e-03 -3.324963e+06 3.047229e+06 1.519771e+07 + 55 1 Li 1.063275 9.424677 4.158211 6.968822e-03 6.132663e-03 1.207231e-03 -4.365181e+06 -1.623553e+06 -6.248471e+06 + 56 1 Li 2.657339 8.285585 0.460860 -1.284668e-03 4.385029e-03 6.525353e-04 2.468405e+06 6.131565e+06 -1.216963e+07 + 57 2 P 9.780103 5.308019 5.223959 4.096686e-03 -2.135361e-03 -5.396753e-04 -1.686014e+07 1.440789e+07 -1.650804e+07 + 58 2 P 3.661236 10.510101 6.051488 5.931859e-03 -3.250195e-03 1.599306e-03 1.148080e+07 -8.462018e+06 -5.300161e+04 + 59 2 P 6.700227 5.586829 3.224438 -5.611140e-04 -3.173734e-03 3.902119e-03 2.655442e+07 -1.414532e+07 -4.647508e+06 + 60 2 P 6.535078 10.677393 8.195670 -2.268971e-03 -1.997014e-03 5.714404e-03 -4.146646e+06 -2.639813e+07 -1.689127e+07 + 61 2 P 12.605499 7.569846 0.657387 7.384658e-04 7.040379e-04 1.689834e-03 1.967025e+07 -2.408311e+07 -1.491785e+07 + 62 2 P 0.364617 8.638591 10.568420 -4.383607e-03 4.520221e-04 -1.053064e-04 -4.851212e+06 -2.024195e+07 -9.335863e+05 + 63 3 S 10.172401 6.218765 6.982578 -1.303072e-03 3.232433e-03 3.190826e-04 -7.180763e+06 -2.769862e+06 4.134462e+05 + 64 3 S 3.368765 9.654376 4.247414 2.096477e-03 -5.558542e-03 6.363149e-04 -1.250345e+07 -6.329750e+06 -4.070638e+06 + 65 3 S 14.042056 7.684860 2.148582 6.862274e-03 -1.567930e-03 1.777466e-03 4.498074e+05 -3.665438e+06 1.230128e+07 + 66 3 S -0.983502 8.181912 8.968921 2.583408e-03 1.998013e-03 -1.140461e-03 1.171710e+07 1.176695e+07 2.350713e+07 + 67 3 S 10.944150 8.578964 0.937801 6.494812e-04 -1.193400e-03 3.740562e-03 -2.620156e+07 1.289620e+07 1.324989e+07 + 68 3 S 2.073047 7.361473 10.458083 5.963744e-04 -1.506723e-04 -4.972129e-03 -1.774714e+07 1.348795e+07 8.521828e+05 + 69 3 S 11.241255 9.278090 5.297863 3.547377e-03 -2.176540e-03 -6.464543e-03 5.461836e+05 -2.309655e+07 -1.651152e+06 + 70 3 S 1.734547 6.610490 5.916829 3.183127e-03 3.403440e-04 4.364470e-03 8.974740e+05 -3.921634e+06 9.406831e+06 + 71 3 S 10.958529 5.950628 3.694470 7.699604e-03 8.007821e-03 -7.775903e-04 -1.367961e+06 -7.790876e+06 3.353365e+06 + 72 3 S 2.562872 9.909237 7.647107 -1.387316e-03 -4.457090e-03 1.758911e-03 8.804503e+06 -7.490894e+06 -2.910925e+06 + 73 3 S 7.624616 6.162052 1.547219 -5.643646e-04 4.371975e-03 4.303489e-04 1.441362e+07 4.071485e+05 -1.261232e+07 + 74 3 S 5.567963 9.897287 9.789981 -4.857599e-03 3.413331e-04 -2.590556e-03 4.117940e+06 7.997636e+06 -8.523383e+05 + 75 3 S 8.212249 9.608695 3.264751 9.740594e-04 2.342328e-03 -2.743278e-03 -4.884338e+06 2.312300e+07 -8.608141e+05 + 76 3 S 5.090880 6.643840 7.556875 -4.123823e-03 4.041666e-03 -3.393484e-03 -4.370862e+06 -2.000867e+07 -1.942832e+04 + 77 3 S 13.957576 11.667504 0.529095 3.443242e-03 1.028486e-03 1.632863e-03 1.987140e+06 6.002045e+06 7.096491e+06 + 78 3 S -0.862199 4.617210 10.909203 1.833690e-03 4.558084e-04 5.310086e-03 4.262924e+06 5.416943e+06 1.373238e+06 + 79 3 S 8.442365 6.499302 10.236982 -3.889200e-03 -5.077543e-03 -2.047801e-04 1.381777e+07 -1.345672e+07 5.512584e+06 + 80 3 S 4.665454 9.916927 1.193870 -1.997664e-03 -1.268422e-03 2.485792e-03 2.457229e+06 -1.765519e+06 -2.633745e+07 + 81 3 S 5.125541 6.754923 3.331213 4.148265e-03 -1.660599e-03 -8.733641e-04 -2.842642e+07 2.427812e+07 -4.566583e+06 + 82 3 S 8.172192 9.475174 7.861520 8.796483e-04 1.383433e-03 3.029416e-03 1.425843e+07 6.265441e+06 7.630066e+06 + 83 3 S 7.725880 6.195604 4.969436 -2.183665e-03 5.803136e-03 4.456278e-03 1.927692e+07 4.222748e+06 1.467683e+07 + 84 3 S 5.646333 9.790912 6.326255 -4.508241e-03 -1.916692e-03 -1.097060e-03 -3.981450e+06 2.058842e+07 1.154934e+07 +ITEM: TIMESTEP +149003 +ITEM: NUMBER OF ATOMS +84 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-5.057443 16.482010 3.602843 +-1.679003 11.923184 -5.057443 +0.000000 11.315800 -1.679003 +ITEM: ATOMS id type element x y z vx vy vz fx fy fz + 1 1 Li 7.960289 1.938389 2.538436 5.006789e-04 -7.956085e-03 -9.332328e-05 -8.997317e+06 -4.308725e+06 4.336387e+06 + 2 1 Li 0.170497 10.120391 7.909454 -1.400928e-02 7.739021e-03 -3.825689e-03 -1.197729e+07 6.693443e+06 -2.873873e+06 + 3 1 Li 4.932223 2.147812 9.931580 3.732049e-03 -1.104958e-02 -5.405795e-03 -1.711603e+06 -3.177551e+06 -2.463707e+06 + 4 1 Li 4.607743 2.418675 1.473045 4.633702e-04 -4.515088e-03 4.675862e-03 5.772763e+06 -2.082303e+06 4.698879e+06 + 5 1 Li 8.082353 4.021226 9.603198 5.834025e-03 5.438098e-03 -2.941218e-03 2.985403e+06 7.475256e+06 -5.049559e+05 + 6 1 Li 10.183875 8.155803 3.252370 1.504507e-03 -1.077078e-02 7.591510e-04 3.568371e+06 5.944413e+06 -3.897414e+06 + 7 1 Li 3.326340 5.879570 1.770739 -2.451601e-03 7.887079e-03 -2.574137e-03 -2.523896e+06 -3.660608e+06 3.382706e+06 + 8 1 Li 10.773575 4.058054 7.442632 -6.544298e-03 -1.692706e-03 3.879031e-03 5.828124e+05 6.377244e+05 -3.430661e+06 + 9 1 Li 1.199424 5.135362 9.879940 -3.224897e-03 4.248092e-03 -1.353740e-03 6.912170e+06 -3.049936e+06 1.480710e+05 + 10 1 Li 9.870912 10.176564 9.575470 -1.453239e-03 -3.143239e-03 -1.252108e-02 -3.511654e+06 -8.794683e+06 -3.893363e+06 + 11 1 Li 7.158305 2.943858 5.613589 7.873392e-03 5.216814e-03 -2.759270e-03 1.414285e+06 6.829784e+05 -2.821351e+06 + 12 1 Li 0.949877 1.501643 8.142423 -2.176507e-03 3.062118e-03 -9.464774e-03 -2.733911e+06 3.404331e+06 -7.941697e+06 + 13 1 Li 0.213284 -0.257100 2.450070 4.084422e-03 -5.022479e-03 1.098425e-02 -3.338411e+06 4.994728e+06 1.966940e+06 + 14 1 Li -3.960074 0.732455 10.576607 5.702902e-03 -6.337770e-03 -5.301930e-03 3.180059e+06 1.446414e+06 6.040230e+06 + 15 2 P 11.298263 11.256845 5.065077 -4.544106e-03 1.319858e-03 7.213521e-04 3.072086e+07 2.454599e+07 1.747287e+07 + 16 2 P 1.747848 4.557469 6.105703 -2.703697e-03 -4.521861e-03 2.717833e-03 -3.897395e+06 2.359340e+05 -1.743645e+07 + 17 2 P 4.986380 -0.275254 3.242866 -2.452774e-03 2.240534e-03 -1.889058e-03 1.227465e+07 -4.635777e+06 -2.316452e+07 + 18 2 P 4.791913 4.577758 7.952540 -2.427509e-03 -1.989404e-03 1.366131e-03 2.295367e+05 3.735327e+07 -1.340442e+05 + 19 2 P 10.766750 1.733280 0.749749 9.190955e-05 -2.076788e-03 7.928365e-04 1.530097e+07 -6.783515e+06 2.447241e+06 + 20 2 P -1.382521 2.657425 10.659912 4.377138e-03 9.568852e-06 7.202244e-04 -2.688624e+07 6.401689e+06 -1.783056e+06 + 21 3 S 8.579495 0.181911 6.791826 -1.717674e-03 3.734311e-03 1.134090e-03 -3.534841e+06 -5.017853e+06 -8.862825e+06 + 22 3 S 1.333206 3.605625 4.364013 4.448966e-04 -2.319302e-03 -2.358790e-03 4.831672e+06 -2.176713e+06 1.749922e+07 + 23 3 S 12.153839 2.104313 2.258874 -3.004898e-03 -2.215415e-03 -1.267268e-03 -1.005767e+07 -1.187318e+07 6.351002e+06 + 24 3 S -2.763173 2.524137 9.134148 3.705806e-03 1.707026e-03 8.992358e-04 -7.075326e+06 -8.202075e+06 -2.981594e+06 + 25 3 S 9.144814 2.970902 0.888354 1.279585e-03 -3.441313e-03 1.103139e-03 4.906890e+06 4.367583e+06 -4.865918e+06 + 26 3 S 0.139294 1.393260 10.301710 3.635017e-03 1.777901e-03 -3.431170e-03 1.173628e+07 -8.973129e+06 1.262702e+07 + 27 3 S 9.584653 3.309723 5.449867 2.791534e-03 2.252543e-03 -6.301147e-03 3.150344e+06 -9.772714e+06 8.373097e+05 + 28 3 S 0.006695 0.566057 5.820148 -4.828892e-04 4.745026e-03 -1.303727e-03 2.028356e+06 1.169411e+07 4.427007e+06 + 29 3 S 9.056353 -0.239596 3.483028 -2.871353e-03 2.630940e-03 7.090818e-04 -5.612122e+06 -6.097737e+06 2.362782e+06 + 30 3 S 0.509878 4.011570 7.665919 -2.271880e-03 -6.816078e-05 -4.215116e-03 8.975132e+06 3.871109e+06 8.389775e+05 + 31 3 S 6.093643 0.300774 1.571778 1.715768e-03 -2.761907e-03 9.872320e-04 -4.943096e+06 -4.260876e+06 5.899664e+06 + 32 3 S 3.879506 4.373007 9.702893 -1.054170e-03 7.858985e-04 -1.525947e-03 -8.997100e+06 -6.166993e+06 8.440661e+06 + 33 3 S 6.304111 3.631083 3.461442 -4.470373e-03 6.312151e-04 1.059866e-03 -3.893599e+06 -2.023628e+07 -5.684403e+06 + 34 3 S 3.243805 0.721557 7.950742 -5.911204e-03 7.025324e-03 -2.141291e-03 -5.549860e+06 -9.447162e+06 3.599156e+05 + 35 3 S 12.142689 5.505574 0.422726 1.469540e-03 2.873009e-04 -1.552934e-03 5.962827e+06 1.208496e+07 1.270782e+06 + 36 3 S -2.768819 -1.327653 10.320075 2.526531e-03 -2.376307e-03 1.067641e-03 4.665735e+06 -7.384922e+06 8.220340e+06 + 37 3 S 6.647937 0.449356 10.286232 -8.909330e-04 5.192558e-03 -3.388582e-03 5.809579e+05 1.279989e+07 -1.572266e+07 + 38 3 S 2.666710 3.768580 1.046428 5.198940e-04 -4.244689e-03 4.368128e-03 3.911279e+06 5.250003e+05 3.235967e+06 + 39 3 S 3.511479 1.068040 3.304166 -1.658454e-03 9.527880e-04 -2.704307e-04 -1.717791e+07 -6.108067e+06 6.781555e+06 + 40 3 S 6.412180 3.417573 7.768659 -4.003229e-03 -4.961156e-03 3.798762e-03 9.430298e+06 -8.329685e+06 9.698760e+06 + 41 3 S 6.024004 0.326515 5.044712 -5.145529e-03 -2.768588e-03 6.978558e-04 -1.005166e+07 -5.780772e+06 -3.872235e+06 + 42 3 S 3.738607 3.732467 6.306747 -3.082224e-03 -5.184407e-04 2.302214e-03 -1.429846e+07 8.769809e+06 -6.675496e+06 + 43 1 Li 13.164937 4.703383 2.477887 1.338263e-02 -2.875396e-03 2.768497e-04 -5.379113e+06 1.097744e+04 -1.918251e+06 + 44 1 Li -0.403448 6.591892 7.195555 3.892944e-03 5.688186e-03 -4.842413e-03 6.762270e+06 -1.844073e+05 -1.605295e+05 + 45 1 Li 11.723412 10.785473 1.181335 5.197233e-03 3.643609e-03 -9.713360e-03 2.035593e+06 6.403904e+06 5.651825e+05 + 46 1 Li 9.996497 5.451210 1.457125 -7.972771e-03 -1.583431e-02 3.216575e-03 -5.455700e+06 -4.813370e+06 2.269137e+06 + 47 1 Li -0.184446 -1.271411 10.119931 6.913132e-03 8.238646e-03 -4.128690e-03 -1.526013e+06 1.343933e+06 -1.730148e+06 + 48 1 Li 8.636158 9.212731 5.522129 1.438695e-03 1.330000e-02 2.793228e-03 6.856232e+05 -5.239673e+05 7.012119e+06 + 49 1 Li 10.887748 1.183819 4.525433 -9.729794e-04 -3.754408e-03 3.531557e-03 5.192409e+06 5.410464e+06 -5.779833e+05 + 50 1 Li 2.821409 7.381308 8.215351 -1.643910e-03 -7.938474e-03 -5.490392e-03 5.934799e+06 5.498060e+06 -7.906792e+06 + 51 1 Li 6.581792 8.390380 1.551587 1.880609e-03 -1.351468e-03 -3.526339e-04 1.328432e+05 2.395216e+06 1.817575e+06 + 52 1 Li 6.954975 7.715354 9.005971 1.008551e-03 -4.391271e-03 -8.933582e-03 -1.298019e+07 3.365798e+06 -3.084405e+06 + 53 1 Li 2.475485 1.270217 5.544248 5.765143e-03 7.559090e-03 4.612955e-04 1.988242e+06 -1.231832e+06 -3.364678e+06 + 54 1 Li 4.117946 6.797038 5.290252 3.864230e-03 4.919999e-03 -6.569559e-03 -4.448277e+06 3.087423e+06 1.659110e+07 + 55 1 Li 1.076048 9.435961 4.159798 6.377650e-03 5.894633e-03 4.402957e-04 -4.979631e+06 -1.949479e+06 -6.322003e+06 + 56 1 Li 2.655296 8.294620 0.460754 -9.869222e-04 5.109600e-03 -8.260454e-04 2.365563e+06 6.059446e+06 -1.216075e+07 + 57 2 P 9.787352 5.304285 5.222471 3.631181e-03 -1.628323e-03 -9.976172e-04 -1.633412e+07 2.232464e+07 -1.730594e+07 + 58 2 P 3.672660 10.503580 6.054434 6.119922e-03 -3.396079e-03 1.597141e-03 3.870418e+06 -3.101873e+06 2.995708e+05 + 59 2 P 6.699805 5.580387 3.231653 2.114880e-04 -3.482038e-03 3.732739e-03 3.011595e+07 -9.342957e+06 -6.813778e+06 + 60 2 P 6.530677 10.672876 8.206016 -2.340608e-03 -2.597164e-03 5.169116e-03 -1.702561e+06 -1.825999e+07 -2.175007e+07 + 61 2 P 12.607414 7.570512 0.660193 1.258464e-03 1.576067e-05 1.307937e-03 1.876096e+07 -2.635173e+07 -1.274220e+07 + 62 2 P 0.356228 8.639014 10.568226 -4.445456e-03 -1.090626e-04 -1.201591e-04 -8.182236e+05 -2.090563e+07 -1.867658e+05 + 63 3 S 10.169833 6.224840 6.983234 -1.472705e-03 3.124482e-03 3.183775e-04 -6.078252e+06 -4.595078e+06 -3.818207e+05 + 64 3 S 3.372296 9.643642 4.248442 1.773389e-03 -5.685586e-03 5.444843e-04 -1.154369e+07 -4.807141e+06 -2.755405e+06 + 65 3 S 14.054989 7.681630 2.152186 6.825636e-03 -1.653481e-03 2.071553e-03 -1.430714e+06 -3.260859e+06 1.055844e+07 + 66 3 S -0.978300 8.185951 8.967358 2.851061e-03 2.293054e-03 -5.305080e-04 9.343300e+06 1.122140e+07 2.263079e+07 + 67 3 S 10.944728 8.576948 0.945182 -2.349681e-05 -8.398312e-04 4.075406e-03 -2.486444e+07 1.370605e+07 1.322621e+07 + 68 3 S 2.073701 7.361606 10.448712 1.024951e-04 2.094556e-04 -4.915635e-03 -1.969218e+07 1.388864e+07 2.138559e+06 + 69 3 S 11.247868 9.273440 5.285565 3.545808e-03 -2.739590e-03 -6.471559e-03 2.680511e+05 -2.034636e+07 -5.854074e+05 + 70 3 S 1.740607 6.610894 5.925290 3.190850e-03 1.977973e-04 4.590501e-03 5.284106e+05 -6.836019e+06 8.950078e+06 + 71 3 S 10.973176 5.965465 3.693124 7.606310e-03 7.724314e-03 -6.495696e-04 -3.705165e+06 -1.167960e+07 6.183534e+06 + 72 3 S 2.560390 9.900602 7.650315 -1.143957e-03 -4.615578e-03 1.644066e-03 9.356773e+06 -5.750479e+06 -5.365379e+06 + 73 3 S 7.624001 6.170345 1.547768 -1.887771e-04 4.334601e-03 1.404338e-04 1.403245e+07 -2.098016e+06 -9.351657e+06 + 74 3 S 5.558896 9.898273 9.785101 -4.735849e-03 5.279713e-04 -2.561320e-03 3.873586e+06 6.304055e+06 2.391071e+06 + 75 3 S 8.214002 9.613740 3.259571 8.398713e-04 2.935093e-03 -2.746654e-03 -5.074987e+06 2.262188e+07 -1.191649e+05 + 76 3 S 5.083050 6.651139 7.550531 -4.213559e-03 3.462198e-03 -3.373006e-03 -3.547125e+06 -2.303843e+07 6.845839e+05 + 77 3 S 13.964153 11.669503 0.532347 3.477567e-03 1.153801e-03 1.795645e-03 1.532635e+06 3.812650e+06 5.728169e+06 + 78 3 S -0.858591 4.618076 10.919260 1.940939e-03 5.886243e-04 5.314890e-03 4.384142e+06 4.815424e+06 3.910992e+05 + 79 3 S 8.435263 6.489424 10.236698 -3.494929e-03 -5.390071e-03 -7.881409e-05 1.517311e+07 -1.167513e+07 4.026044e+06 + 80 3 S 4.661734 9.914480 1.197908 -1.920840e-03 -1.311085e-03 1.768703e-03 2.865242e+06 -1.816038e+06 -2.759922e+07 + 81 3 S 5.132626 6.752327 3.329413 3.355138e-03 -9.986750e-04 -1.001646e-03 -3.085978e+07 2.567557e+07 -5.427945e+06 + 82 3 S 8.174254 9.477874 7.867440 1.234011e-03 1.550574e-03 3.217625e-03 1.295323e+07 6.822136e+06 7.495624e+06 + 83 3 S 7.722389 6.206655 4.978291 -1.648493e-03 5.845527e-03 4.787053e-03 2.088911e+07 5.374464e+05 1.168289e+07 + 84 3 S 5.637691 9.787900 6.324480 -4.531408e-03 -1.381471e-03 -7.755844e-04 1.023130e+06 1.965590e+07 1.263445e+07 +ITEM: TIMESTEP +149004 +ITEM: NUMBER OF ATOMS +84 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-5.057443 16.482010 3.602843 +-1.679003 11.923184 -5.057443 +0.000000 11.315800 -1.679003 +ITEM: ATOMS id type element x y z vx vy vz fx fy fz + 1 1 Li 7.960034 1.922821 2.538670 -5.916960e-04 -8.426638e-03 4.148078e-04 -8.976109e+06 -3.754489e+06 4.029989e+06 + 2 1 Li 0.142844 10.136177 7.902075 -1.525949e-02 8.491689e-03 -4.135128e-03 -9.168034e+06 6.008281e+06 -2.373603e+06 + 3 1 Li 4.938800 2.126547 9.920945 3.450060e-03 -1.131798e-02 -5.713477e-03 -2.785606e+06 -1.678285e+06 -2.815744e+06 + 4 1 Li 4.609214 2.409778 1.482361 1.148404e-03 -4.726620e-03 5.199893e-03 5.529200e+06 -1.579531e+06 4.116651e+06 + 5 1 Li 8.093801 4.032323 9.597613 6.143310e-03 6.314865e-03 -2.958924e-03 2.338443e+06 7.179917e+06 9.730964e+04 + 6 1 Li 10.186911 8.136044 3.253235 1.857299e-03 -9.905571e-03 2.618315e-04 2.303109e+06 7.882386e+06 -4.263976e+06 + 7 1 Li 3.321570 5.894180 1.766363 -2.761517e-03 7.384357e-03 -2.120539e-03 -2.676790e+06 -4.310032e+06 3.987100e+06 + 8 1 Li 10.761287 4.054981 7.449586 -6.424649e-03 -1.538822e-03 3.399360e-03 1.130801e+06 1.829206e+06 -4.317108e+06 + 9 1 Li 1.194209 5.143136 9.877461 -2.369974e-03 3.867179e-03 -1.329803e-03 7.043091e+06 -3.057733e+06 1.930760e+05 + 10 1 Li 9.867614 10.169861 9.551346 -1.863079e-03 -4.103977e-03 -1.286956e-02 -3.296250e+06 -7.155249e+06 -2.339234e+06 + 11 1 Li 7.173407 2.953716 5.608062 7.969969e-03 5.298063e-03 -3.018028e-03 4.862121e+05 8.596068e+05 -1.550464e+06 + 12 1 Li 0.945464 1.508059 8.123685 -2.539799e-03 3.456823e-03 -1.036657e-02 -3.334640e+06 3.217292e+06 -7.283947e+06 + 13 1 Li 0.220576 -0.266314 2.470967 3.669326e-03 -4.380629e-03 1.119118e-02 -3.338728e+06 5.380164e+06 1.872300e+06 + 14 1 Li -3.949112 0.720592 10.567184 6.032352e-03 -6.138383e-03 -4.549209e-03 2.470857e+06 1.589183e+06 6.150228e+06 + 15 2 P 11.290522 11.260040 5.066931 -3.676971e-03 1.940763e-03 1.187567e-03 3.221952e+07 2.132704e+07 1.692213e+07 + 16 2 P 1.742571 4.548919 6.110355 -2.777239e-03 -4.447163e-03 2.183705e-03 -1.983425e+06 4.458570e+06 -2.134350e+07 + 17 2 P 4.982101 -0.271046 3.238739 -2.103410e-03 2.074895e-03 -2.506780e-03 1.297477e+07 -7.144290e+06 -2.257097e+07 + 18 2 P 4.787318 4.574976 7.955115 -2.395620e-03 -9.479816e-04 1.337085e-03 1.688036e+06 3.884459e+07 -1.760006e+06 + 19 2 P 10.767277 1.729150 0.751285 5.376198e-04 -2.225658e-03 8.146042e-04 1.747354e+07 -4.524814e+06 -7.048088e+05 + 20 2 P -1.374949 2.657518 10.661203 3.612236e-03 1.761068e-04 7.134711e-04 -2.856869e+07 5.841677e+06 1.408846e+06 + 21 3 S 8.576249 0.188874 6.793798 -1.820175e-03 3.586838e-03 8.848032e-04 -4.574206e+06 -5.526624e+06 -9.898830e+06 + 22 3 S 1.334104 3.601206 4.359965 5.756479e-04 -2.365546e-03 -1.865748e-03 5.197332e+06 -1.762464e+06 1.958671e+07 + 23 3 S 12.147865 2.099903 2.256632 -3.241129e-03 -2.519970e-03 -1.080061e-03 -8.463244e+06 -1.170179e+07 7.662551e+06 + 24 3 S -2.756320 2.527080 9.135768 3.503851e-03 1.479227e-03 8.260672e-04 -7.619717e+06 -8.821286e+06 -2.423649e+06 + 25 3 S 9.147287 2.964448 0.890272 1.379462e-03 -3.312802e-03 9.752177e-04 2.926800e+06 4.787202e+06 -4.668131e+06 + 26 3 S 0.146455 1.396389 10.295539 3.936399e-03 1.539885e-03 -3.091014e-03 1.185398e+07 -8.815791e+06 1.263417e+07 + 27 3 S 9.590001 3.313804 5.437993 2.869106e-03 1.959629e-03 -6.257869e-03 3.257493e+06 -1.210449e+07 1.314106e+06 + 28 3 S 0.005928 0.575367 5.817851 -4.145645e-04 4.951924e-03 -1.181529e-03 3.081785e+06 4.916075e+06 4.634744e+06 + 29 3 S 9.050855 -0.234721 3.484471 -3.011395e-03 2.468295e-03 7.757322e-04 -5.563657e+06 -5.801893e+06 2.836492e+06 + 30 3 S 0.505790 4.011655 7.657992 -2.061050e-03 1.777670e-05 -4.145878e-03 6.658308e+06 2.656988e+06 3.662724e+06 + 31 3 S 6.096705 0.295386 1.573749 1.578443e-03 -2.846426e-03 1.130737e-03 -5.194930e+06 -2.672210e+06 5.199273e+06 + 32 3 S 3.877300 4.374390 9.700236 -1.299438e-03 6.160400e-04 -1.271191e-03 -9.855194e+06 -6.614709e+06 1.066472e+07 + 33 3 S 6.295597 3.631845 3.463334 -4.551949e-03 6.589348e-05 9.155762e-04 -3.123977e+06 -2.266190e+07 -5.103420e+06 + 34 3 S 3.232647 0.734782 7.946817 -6.039987e-03 6.673155e-03 -2.112462e-03 -5.319969e+06 -1.606939e+07 1.444591e+06 + 35 3 S 12.145609 5.506417 0.419821 1.617455e-03 6.017636e-04 -1.501188e-03 5.558591e+06 1.189478e+07 2.384039e+06 + 36 3 S -2.763981 -1.332410 10.322253 2.639267e-03 -2.553067e-03 1.279188e-03 4.370197e+06 -6.496142e+06 8.069792e+06 + 37 3 S 6.646359 0.459592 10.279504 -8.766863e-04 5.473986e-03 -3.757583e-03 3.420244e+05 9.558156e+06 -1.297152e+07 + 38 3 S 2.667728 3.760463 1.054709 6.512619e-04 -4.199798e-03 4.394681e-03 6.175960e+06 2.120276e+06 -4.202604e+05 + 39 3 S 3.507941 1.069732 3.303845 -2.106702e-03 7.957461e-04 -9.715710e-05 -1.722956e+07 -5.669262e+06 6.354387e+06 + 40 3 S 6.404784 3.407973 7.776044 -3.743869e-03 -5.161965e-03 4.025228e-03 9.579364e+06 -7.848787e+06 8.222711e+06 + 41 3 S 6.013995 0.321218 5.045934 -5.397233e-03 -2.900245e-03 6.029537e-04 -1.003226e+07 -4.739546e+06 -3.223278e+06 + 42 3 S 3.732444 3.731727 6.310944 -3.441295e-03 -3.018308e-04 2.110519e-03 -1.358226e+07 7.619549e+06 -7.492767e+06 + 43 1 Li 13.189504 4.697682 2.478080 1.265558e-02 -2.823837e-03 -3.916315e-05 -6.071021e+06 7.247225e+05 -3.274475e+06 + 44 1 Li -0.395243 6.602648 7.186426 4.641260e-03 5.644429e-03 -4.857525e-03 5.717434e+06 -3.132117e+05 -2.780640e+05 + 45 1 Li 11.733471 10.793183 1.163066 5.397312e-03 4.351633e-03 -9.597189e-03 1.464411e+06 5.402318e+06 9.670911e+05 + 46 1 Li 9.980523 5.420765 1.463337 -8.512019e-03 -1.634879e-02 3.471587e-03 -3.741066e+06 -4.282197e+06 2.057629e+06 + 47 1 Li -0.171437 -1.255708 10.111983 6.613367e-03 8.380091e-03 -4.335101e-03 -3.138651e+06 1.308860e+06 -1.831465e+06 + 48 1 Li 8.639243 9.237775 5.528343 1.536882e-03 1.320225e-02 3.569007e-03 9.876956e+05 -5.648278e+05 5.876937e+06 + 49 1 Li 10.886459 1.177280 4.532003 -3.320207e-04 -3.096912e-03 3.440349e-03 5.326827e+06 5.272462e+06 -7.856709e+05 + 50 1 Li 2.818796 7.367037 8.204000 -9.459437e-04 -7.224367e-03 -6.409608e-03 5.497817e+06 5.952628e+06 -7.449804e+06 + 51 1 Li 6.585328 8.388064 1.551105 1.880945e-03 -1.034072e-03 -1.425609e-04 -5.336877e+04 2.779333e+06 1.629042e+06 + 52 1 Li 6.955247 7.707584 8.988699 -5.559252e-04 -4.020285e-03 -9.265170e-03 -1.274977e+07 2.573699e+06 -2.727937e+06 + 53 1 Li 2.486742 1.284274 5.544778 5.951159e-03 7.380346e-03 6.802639e-05 1.302507e+06 -1.415822e+06 -3.095283e+06 + 54 1 Li 4.124795 6.806743 5.279782 3.260314e-03 5.287938e-03 -4.489658e-03 -5.346560e+06 3.165846e+06 1.740944e+07 + 55 1 Li 1.087625 9.446782 4.159929 5.719372e-03 5.623354e-03 -3.309746e-04 -5.612427e+06 -2.287421e+06 -6.364643e+06 + 56 1 Li 2.653809 8.305040 0.457861 -7.093462e-04 5.820636e-03 -2.286150e-03 2.168069e+06 5.852904e+06 -1.192199e+07 + 57 2 P 9.793747 5.301733 5.220107 3.187686e-03 -9.200810e-04 -1.467807e-03 -1.562976e+07 2.943993e+07 -1.742879e+07 + 58 2 P 3.684241 10.496919 6.057384 6.096776e-03 -3.399477e-03 1.602542e-03 -4.491241e+06 2.251731e+06 3.766742e+05 + 59 2 P 6.700926 5.573473 3.238485 1.053568e-03 -3.651023e-03 3.512726e-03 3.181441e+07 -3.693740e+06 -8.702607e+06 + 60 2 P 6.526191 10.667443 8.215203 -2.348218e-03 -2.976882e-03 4.504353e-03 7.308709e+05 -1.011443e+07 -2.620254e+07 + 61 2 P 12.610270 7.569812 0.662323 1.735299e-03 -7.165368e-04 9.966341e-04 1.651067e+07 -2.747021e+07 -9.914083e+06 + 62 2 P 0.347813 8.638356 10.568017 -4.401133e-03 -6.763166e-04 -1.139811e-04 3.293568e+06 -2.080841e+07 6.188935e+05 + 63 3 S 10.166969 6.230667 6.983868 -1.612939e-03 2.973411e-03 2.969118e-04 -4.860304e+06 -6.332078e+06 -1.192888e+06 + 64 3 S 3.375240 9.632713 4.249331 1.479981e-03 -5.778182e-03 4.889466e-04 -1.046198e+07 -3.269839e+06 -1.373518e+06 + 65 3 S 14.067806 7.678246 2.156302 6.749030e-03 -1.729144e-03 2.319141e-03 -3.160214e+06 -2.796285e+06 8.657919e+06 + 66 3 S -0.972642 8.190521 8.966926 3.054359e-03 2.571699e-03 4.758498e-05 6.645115e+06 1.039689e+07 2.126192e+07 + 67 3 S 10.944080 8.575630 0.953203 -6.415243e-04 -4.766573e-04 4.408216e-03 -2.216878e+07 1.377573e+07 1.283574e+07 + 68 3 S 2.073384 7.362440 10.439486 -4.344060e-04 5.736242e-04 -4.833359e-03 -2.114039e+07 1.385894e+07 3.230453e+06 + 69 3 S 11.254461 9.267792 5.273274 3.542462e-03 -3.217934e-03 -6.457884e-03 1.196192e+05 -1.655151e+07 4.528255e+05 + 70 3 S 1.746670 6.610952 5.934164 3.191262e-03 -1.582832e-05 4.806287e-03 8.125420e+04 -9.379922e+06 8.301059e+06 + 71 3 S 10.987582 5.979668 3.692086 7.464217e-03 7.349244e-03 -4.537680e-04 -5.726974e+06 -1.545626e+07 8.594531e+06 + 72 3 S 2.558378 9.891708 7.653243 -8.904724e-04 -4.733311e-03 1.468675e-03 9.723341e+06 -4.045646e+06 -7.679683e+06 + 73 3 S 7.624082 6.178503 1.547847 1.763933e-04 4.237512e-03 -6.467596e-05 1.371959e+07 -4.501776e+06 -6.233449e+06 + 74 3 S 5.550057 9.899566 9.780358 -4.626839e-03 6.673154e-04 -2.449918e-03 3.563790e+06 4.396526e+06 5.617853e+06 + 75 3 S 8.215510 9.619897 3.254411 7.017890e-04 3.510741e-03 -2.732876e-03 -5.279376e+06 2.171179e+07 6.692566e+05 + 76 3 S 5.075059 6.657265 7.544237 -4.282963e-03 2.819339e-03 -3.337780e-03 -2.498046e+06 -2.524719e+07 1.384128e+06 + 77 3 S 13.970786 11.671682 0.535872 3.503613e-03 1.219809e-03 1.924135e-03 1.079467e+06 1.421684e+06 4.375418e+06 + 78 3 S -0.854775 4.619176 10.929302 2.052990e-03 7.049483e-04 5.299205e-03 4.493170e+06 4.143062e+06 -6.209907e+05 + 79 3 S 8.428934 6.478988 10.236610 -3.072994e-03 -5.657274e-03 2.598124e-06 1.629771e+07 -9.634855e+06 2.156575e+06 + 80 3 S 4.658163 9.911963 1.200560 -1.838710e-03 -1.357058e-03 1.029508e-03 3.036002e+06 -1.919340e+06 -2.832501e+07 + 81 3 S 5.138168 6.751037 3.327361 2.524632e-03 -3.168732e-04 -1.150236e-03 -3.172486e+07 2.602153e+07 -6.058905e+06 + 82 3 S 8.176957 9.480894 7.873712 1.552937e-03 1.730314e-03 3.403734e-03 1.153905e+07 7.134725e+06 7.248383e+06 + 83 3 S 7.719949 6.217677 4.987694 -1.079954e-03 5.798163e-03 5.040502e-03 2.207115e+07 -3.078574e+06 8.472684e+06 + 84 3 S 5.629143 9.785872 6.323344 -4.419047e-03 -8.817707e-04 -4.323117e-04 6.699106e+06 1.811803e+07 1.334392e+07 +ITEM: TIMESTEP +149005 +ITEM: NUMBER OF ATOMS +84 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-5.057443 16.482010 3.602843 +-1.679003 11.923184 -5.057443 +0.000000 11.315800 -1.679003 +ITEM: ATOMS id type element x y z vx vy vz fx fy fz + 1 1 Li 7.957715 1.906439 2.539830 -1.667354e-03 -8.829289e-03 8.741812e-04 -8.745826e+06 -3.062736e+06 3.542265e+06 + 2 1 Li 0.113167 10.153336 7.894183 -1.617962e-02 9.157470e-03 -4.377801e-03 -6.322195e+06 5.142413e+06 -1.714179e+06 + 3 1 Li 4.944717 2.104960 9.909689 3.034996e-03 -1.141334e-02 -6.069941e-03 -3.969856e+06 -1.451835e+05 -3.179879e+06 + 4 1 Li 4.611948 2.400517 1.492594 1.799118e-03 -4.876501e-03 5.654184e-03 5.209348e+06 -9.937569e+05 3.478734e+06 + 5 1 Li 8.105777 4.045042 9.592070 6.378936e-03 7.154401e-03 -2.910653e-03 1.678092e+06 6.782451e+06 6.310347e+05 + 6 1 Li 10.190485 8.118151 3.253127 2.055424e-03 -8.816652e-03 -2.764806e-04 1.000932e+06 9.822312e+06 -4.592210e+06 + 7 1 Li 3.316189 5.907761 1.762910 -3.087219e-03 6.819539e-03 -1.599423e-03 -2.746787e+06 -4.823551e+06 4.544386e+06 + 8 1 Li 10.749289 4.052344 7.455534 -6.245707e-03 -1.246121e-03 2.818151e-03 1.671514e+06 2.954468e+06 -5.174972e+06 + 9 1 Li 1.190614 5.150170 9.875023 -1.507113e-03 3.488094e-03 -1.301343e-03 7.109323e+06 -3.096901e+06 2.457664e+05 + 10 1 Li 9.863549 10.161538 9.526735 -2.240628e-03 -4.865486e-03 -1.303804e-02 -2.961102e+06 -5.474132e+06 -7.225507e+05 + 11 1 Li 7.188586 2.963751 5.602193 7.960881e-03 5.404370e-03 -3.124551e-03 -4.574679e+05 1.008561e+06 -2.713804e+05 + 12 1 Li 0.940300 1.515225 8.103326 -2.976784e-03 3.832000e-03 -1.118338e-02 -3.915697e+06 3.036463e+06 -6.394955e+06 + 13 1 Li 0.227101 -0.274262 2.492254 3.265207e-03 -3.711217e-03 1.139260e-02 -3.232544e+06 5.542592e+06 1.693233e+06 + 14 1 Li -3.937601 0.709104 10.559197 6.277183e-03 -5.930074e-03 -3.791490e-03 1.694844e+06 1.703270e+06 6.222633e+06 + 15 2 P 11.284469 11.264304 5.069653 -2.787780e-03 2.460424e-03 1.631602e-03 3.273889e+07 1.704603e+07 1.581793e+07 + 16 2 P 1.737203 4.540631 6.113900 -2.799187e-03 -4.265082e-03 1.556246e-03 9.325844e+04 8.472827e+06 -2.453348e+07 + 17 2 P 4.978490 -0.267212 3.233457 -1.746205e-03 1.850017e-03 -3.101071e-03 1.305799e+07 -9.168588e+06 -2.133906e+07 + 18 2 P 4.782842 4.574205 7.957605 -2.325336e-03 1.097672e-04 1.268734e-03 3.235930e+06 3.876892e+07 -3.127419e+06 + 19 2 P 10.768697 1.724788 0.752776 1.034279e-03 -2.310954e-03 7.490599e-04 1.906606e+07 -1.964719e+06 -4.027114e+06 + 20 2 P -1.368860 2.657927 10.662570 2.822156e-03 3.242084e-04 7.889803e-04 -2.911492e+07 5.056697e+06 4.207557e+06 + 21 3 S 8.572779 0.195553 6.795272 -1.947348e-03 3.434933e-03 6.175500e-04 -5.284498e+06 -5.656274e+06 -1.033462e+07 + 22 3 S 1.335260 3.596698 4.356898 7.130983e-04 -2.405323e-03 -1.330339e-03 5.315134e+06 -1.506442e+06 2.093865e+07 + 23 3 S 12.141481 2.094921 2.254774 -3.434893e-03 -2.819930e-03 -8.581406e-04 -6.607833e+06 -1.137030e+07 9.102518e+06 + 24 3 S -2.749868 2.529582 9.137262 3.291312e-03 1.237966e-03 7.684295e-04 -8.182790e+06 -9.374141e+06 -1.875045e+06 + 25 3 S 9.149900 2.958248 0.891955 1.429620e-03 -3.182008e-03 8.557189e-04 1.031195e+06 4.818604e+06 -4.319659e+06 + 26 3 S 0.154185 1.399060 10.290006 4.236475e-03 1.313725e-03 -2.754878e-03 1.137286e+07 -8.225667e+06 1.261092e+07 + 27 3 S 9.595492 3.317270 5.426209 2.952305e-03 1.618213e-03 -6.210503e-03 3.365288e+06 -1.365768e+07 1.643361e+06 + 28 3 S 0.005319 0.584896 5.815791 -3.197206e-04 4.991807e-03 -1.056840e-03 4.087808e+06 -1.368595e+06 4.726210e+06 + 29 3 S 9.045091 -0.230146 3.486050 -3.149466e-03 2.317572e-03 8.539610e-04 -5.247259e+06 -5.406780e+06 3.192555e+06 + 30 3 S 0.502044 4.011867 7.650265 -1.915346e-03 7.246961e-05 -4.007329e-03 4.211963e+06 1.505079e+06 6.445088e+06 + 31 3 S 6.099502 0.289877 1.575974 1.439365e-03 -2.891147e-03 1.251371e-03 -5.219511e+06 -1.023148e+06 4.092232e+06 + 32 3 S 3.874609 4.375440 9.698114 -1.565516e-03 4.391299e-04 -9.656240e-04 -1.051373e+07 -6.775930e+06 1.244186e+07 + 33 3 S 6.286934 3.631478 3.464961 -4.617192e-03 -5.528055e-04 7.877333e-04 -2.307229e+06 -2.438285e+07 -4.525244e+06 + 34 3 S 3.221242 0.747177 7.942970 -6.166873e-03 6.163443e-03 -2.058575e-03 -4.952225e+06 -2.200335e+07 2.435361e+06 + 35 3 S 12.148804 5.507847 0.417043 1.755715e-03 9.065699e-04 -1.423695e-03 5.123172e+06 1.134841e+07 3.354074e+06 + 36 3 S -2.758941 -1.337484 10.324825 2.746779e-03 -2.710537e-03 1.487140e-03 4.078274e+06 -5.743098e+06 7.877052e+06 + 37 3 S 6.644805 0.470286 10.272150 -8.660129e-04 5.672106e-03 -4.055267e-03 3.793688e+05 6.075290e+06 -1.005670e+07 + 38 3 S 2.669051 3.752467 1.062950 8.386298e-04 -4.120070e-03 4.335019e-03 8.139322e+06 3.509557e+06 -3.662189e+06 + 39 3 S 3.503555 1.071143 3.303841 -2.552199e-03 6.481289e-04 6.207957e-05 -1.686818e+07 -5.475346e+06 5.746129e+06 + 40 3 S 6.397877 3.397996 7.783815 -3.492080e-03 -5.347246e-03 4.216967e-03 9.184040e+06 -6.774461e+06 6.774853e+06 + 41 3 S 6.003508 0.315703 5.046995 -5.649525e-03 -3.009619e-03 5.242121e-04 -9.711056e+06 -3.877855e+06 -2.703337e+06 + 42 3 S 3.725625 3.731379 6.314764 -3.780013e-03 -1.139169e-04 1.902727e-03 -1.253280e+07 6.641070e+06 -8.092183e+06 + 43 1 Li 0.334396 4.543137 2.431925 1.186593e-02 -2.689951e-03 -5.099812e-04 -6.646465e+06 1.416009e+06 -4.476667e+06 + 44 1 Li -0.385748 6.613294 7.177250 5.256682e-03 5.593188e-03 -4.886629e-03 4.518579e+06 -4.044477e+05 -3.093659e+05 + 45 1 Li 11.743857 10.802112 1.145069 5.530288e-03 4.932925e-03 -9.443777e-03 8.455366e+05 4.265295e+06 1.344276e+06 + 46 1 Li 9.963720 5.389411 1.470004 -8.852285e-03 -1.680257e-02 3.701205e-03 -2.051686e+06 -3.553578e+06 1.800151e+06 + 47 1 Li -0.159176 -1.239729 10.103638 6.126455e-03 8.529263e-03 -4.557750e-03 -4.728849e+06 1.333809e+06 -1.930604e+06 + 48 1 Li 8.642550 9.262614 5.535890 1.676404e-03 1.311570e-02 4.199591e-03 1.343286e+06 -5.655683e+05 4.584842e+06 + 49 1 Li 10.886408 1.171960 4.538381 3.177412e-04 -2.461435e-03 3.325517e-03 5.362790e+06 5.120446e+06 -1.027934e+06 + 50 1 Li 2.817458 7.354175 8.190970 -3.130200e-04 -6.465250e-03 -7.260635e-03 4.901333e+06 6.383343e+06 -6.704091e+06 + 51 1 Li 6.588851 8.386390 1.551002 1.858630e-03 -6.752149e-04 4.671145e-05 -2.719094e+05 3.105252e+06 1.483877e+06 + 52 1 Li 6.952599 7.700461 8.970853 -2.073567e-03 -3.755071e-03 -9.551559e-03 -1.224793e+07 1.703457e+06 -2.193857e+06 + 53 1 Li 2.498265 1.297975 5.544593 6.063103e-03 7.185976e-03 -2.881230e-04 6.735691e+05 -1.619390e+06 -2.766719e+06 + 54 1 Li 4.130423 6.817128 5.273342 2.566431e-03 5.669101e-03 -2.359448e-03 -6.003700e+06 3.227112e+06 1.756003e+07 + 55 1 Li 1.097877 9.457079 4.158600 4.991757e-03 5.315107e-03 -1.103698e-03 -6.238352e+06 -2.661624e+06 -6.364095e+06 + 56 1 Li 2.652828 8.316803 0.452245 -4.610641e-04 6.501590e-03 -3.704211e-03 1.903764e+06 5.487686e+06 -1.147486e+07 + 57 2 P 9.799336 5.300723 5.216863 2.768808e-03 -3.700629e-05 -1.933594e-03 -1.482655e+07 3.533983e+07 -1.693672e+07 + 58 2 P 3.695566 10.490393 6.060348 5.845703e-03 -3.264209e-03 1.607398e-03 -1.334124e+07 7.344049e+06 1.397010e+05 + 59 2 P 6.703675 5.566373 3.244847 1.914448e-03 -3.662096e-03 3.249183e-03 3.153540e+07 2.512757e+06 -1.030804e+07 + 60 2 P 6.521742 10.661515 8.223017 -2.294346e-03 -3.142263e-03 3.731873e-03 2.991694e+06 -2.336800e+06 -3.009701e+07 + 61 2 P 12.613950 7.567692 0.663927 2.136442e-03 -1.463204e-03 7.710451e-04 1.313431e+07 -2.745520e+07 -6.561963e+06 + 62 2 P 0.339576 8.636625 10.567833 -4.249017e-03 -1.230687e-03 -8.475766e-05 7.440917e+06 -1.998641e+07 1.516063e+06 + 63 3 S 10.163868 6.236169 6.984440 -1.722199e-03 2.782164e-03 2.546030e-04 -3.615958e+06 -7.905056e+06 -1.993612e+06 + 64 3 S 3.377655 9.621653 4.250149 1.218208e-03 -5.835125e-03 4.723938e-04 -9.294418e+06 -1.657021e+06 1.639895e+05 + 65 3 S 14.080436 7.674727 2.160838 6.635706e-03 -1.793345e-03 2.516452e-03 -4.761843e+06 -2.264738e+06 6.588068e+06 + 66 3 S -0.966658 8.195584 8.967555 3.186097e-03 2.828167e-03 5.827762e-04 3.690317e+06 9.373376e+06 1.944607e+07 + 67 3 S 10.942342 8.575006 0.961850 -1.171910e-03 -1.205369e-04 4.729359e-03 -1.823638e+07 1.325885e+07 1.204212e+07 + 68 3 S 2.072026 7.363972 10.430450 -1.003065e-03 9.338962e-04 -4.730601e-03 -2.215079e+07 1.359938e+07 4.085916e+06 + 69 3 S 11.261035 9.261333 5.261031 3.540049e-03 -3.589184e-03 -6.423373e-03 6.176987e+04 -1.201693e+07 1.505882e+06 + 70 3 S 1.752718 6.610537 5.943427 3.182391e-03 -2.901239e-04 5.006990e-03 -4.267946e+05 -1.148075e+07 7.458335e+06 + 71 3 S 11.001663 5.993066 3.691475 7.280405e-03 6.885748e-03 -1.999494e-04 -7.482002e+06 -1.903368e+07 1.066050e+07 + 72 3 S 2.556850 9.882632 7.655779 -6.308192e-04 -4.811652e-03 1.237901e-03 9.931688e+06 -2.400935e+06 -9.718225e+06 + 73 3 S 7.624840 6.186412 1.547612 5.332510e-04 4.082711e-03 -1.880156e-04 1.343817e+07 -6.832926e+06 -3.155410e+06 + 74 3 S 5.541419 9.901071 9.775905 -4.531534e-03 7.545697e-04 -2.257714e-03 3.207914e+06 2.309413e+06 8.744955e+06 + 75 3 S 8.216764 9.627125 3.249303 5.590317e-04 4.060378e-03 -2.701148e-03 -5.505023e+06 2.045115e+07 1.461667e+06 + 76 3 S 5.066949 6.662120 7.538021 -4.325723e-03 2.133812e-03 -3.288041e-03 -1.195937e+06 -2.659655e+07 2.054293e+06 + 77 3 S 13.977459 11.673924 0.539607 3.521140e-03 1.221329e-03 2.018941e-03 6.147303e+05 -1.178668e+06 3.033787e+06 + 78 3 S -0.850743 4.620478 10.939291 2.168658e-03 8.017138e-04 5.262004e-03 4.514969e+06 3.289249e+06 -1.661576e+06 + 79 3 S 8.423424 6.468088 10.236624 -2.628669e-03 -5.872507e-03 3.058556e-05 1.717653e+07 -7.318124e+06 -2.635456e+04 + 80 3 S 4.654746 9.909368 1.201796 -1.756619e-03 -1.406004e-03 2.787259e-04 3.017706e+06 -1.942807e+06 -2.866649e+07 + 81 3 S 5.142136 6.751067 3.325026 1.697118e-03 3.567566e-04 -1.311173e-03 -3.094896e+07 2.517665e+07 -6.298803e+06 + 82 3 S 8.180232 9.484253 7.880330 1.833767e-03 1.915607e-03 3.585343e-03 9.979307e+06 7.135248e+06 6.913981e+06 + 83 3 S 7.718610 6.228505 4.997491 -4.879969e-04 5.663405e-03 5.213035e-03 2.283601e+07 -6.570295e+06 5.170118e+06 + 84 3 S 5.620959 9.784742 6.322878 -4.155252e-03 -4.311122e-04 -7.486354e-05 1.290337e+07 1.606559e+07 1.379555e+07 +ITEM: TIMESTEP +149006 +ITEM: NUMBER OF ATOMS +84 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-5.057443 16.482010 3.602843 +-1.679003 11.923184 -5.057443 +0.000000 11.315800 -1.679003 +ITEM: ATOMS id type element x y z vx vy vz fx fy fz + 1 1 Li 7.953389 1.889386 2.541804 -2.707116e-03 -9.147970e-03 1.266473e-03 -8.375200e+06 -2.241619e+06 2.919090e+06 + 2 1 Li 0.082093 10.171675 7.885919 -1.677091e-02 9.712262e-03 -4.533958e-03 -3.518661e+06 4.049511e+06 -8.854573e+05 + 3 1 Li 4.949713 2.083384 9.897721 2.473943e-03 -1.133289e-02 -6.476553e-03 -5.241478e+06 1.390911e+06 -3.552359e+06 + 4 1 Li 4.615874 2.391019 1.503606 2.407154e-03 -4.957580e-03 6.033970e-03 4.808398e+06 -3.737930e+05 2.809446e+06 + 5 1 Li 8.118139 4.059300 9.586688 6.541633e-03 7.945157e-03 -2.806715e-03 1.042763e+06 6.278553e+06 1.059354e+06 + 6 1 Li 10.194304 8.102552 3.251976 2.100713e-03 -7.506374e-03 -8.511702e-04 -2.414103e+05 1.167818e+07 -4.866297e+06 + 7 1 Li 3.310177 5.920209 1.760501 -3.419116e-03 6.205009e-03 -1.016005e-03 -2.735728e+06 -5.242125e+06 5.044898e+06 + 8 1 Li 10.737694 4.050398 7.460287 -6.009441e-03 -8.247435e-04 2.139204e-03 2.173620e+06 3.970715e+06 -5.977900e+06 + 9 1 Li 1.188646 5.156464 9.872635 -6.433691e-04 3.107813e-03 -1.267786e-03 7.093547e+06 -3.136940e+06 2.975545e+05 + 10 1 Li 9.858796 10.151975 9.501987 -2.570800e-03 -5.427144e-03 -1.301715e-02 -2.487354e+06 -3.801629e+06 9.769920e+05 + 11 1 Li 7.203642 2.974006 5.596272 7.846153e-03 5.533467e-03 -3.082544e-03 -1.375945e+06 1.152587e+06 9.410602e+05 + 12 1 Li 0.934248 1.523104 8.081533 -3.486621e-03 4.183431e-03 -1.189175e-02 -4.493991e+06 2.772618e+06 -5.338066e+06 + 13 1 Li 0.232890 -0.280920 2.513910 2.883556e-03 -3.036880e-03 1.157627e-02 -3.025398e+06 5.528515e+06 1.406929e+06 + 14 1 Li -3.925708 0.698006 10.552649 6.432524e-03 -5.716503e-03 -3.031382e-03 9.043069e+05 1.770653e+06 6.259299e+06 + 15 2 P 11.280119 11.269416 5.073184 -1.901337e-03 2.856443e-03 2.039379e-03 3.226852e+07 1.210978e+07 1.417546e+07 + 16 2 P 1.731848 4.532803 6.116181 -2.766857e-03 -3.982789e-03 8.555396e-04 2.195189e+06 1.212559e+07 -2.687207e+07 + 17 2 P 4.975546 -0.263853 3.227079 -1.397242e-03 1.580679e-03 -3.655579e-03 1.251356e+07 -1.055250e+07 -1.947362e+07 + 18 2 P 4.778560 4.575435 7.959941 -2.215630e-03 1.144640e-03 1.168713e-03 4.748806e+06 3.722617e+07 -4.178390e+06 + 19 2 P 10.771094 1.720323 0.754054 1.565497e-03 -2.325980e-03 5.934178e-04 1.997298e+07 7.904565e+05 -7.378307e+06 + 20 2 P -1.364272 2.658609 10.664158 2.036036e-03 4.484121e-04 9.353932e-04 -2.852468e+07 4.073737e+06 6.567165e+06 + 21 3 S 8.569047 0.201949 6.796230 -2.091463e-03 3.289107e-03 3.467614e-04 -5.731716e+06 -5.320629e+06 -1.023002e+07 + 22 3 S 1.336680 3.592109 4.354875 8.512378e-04 -2.442471e-03 -7.698359e-04 5.208060e+06 -1.393176e+06 2.162608e+07 + 23 3 S 12.134773 2.089378 2.253368 -3.580263e-03 -3.110749e-03 -5.984157e-04 -4.551082e+06 -1.082533e+07 1.061320e+07 + 24 3 S -2.743836 2.531618 9.138660 3.066317e-03 9.846084e-04 7.246405e-04 -8.816476e+06 -9.845835e+06 -1.429475e+06 + 25 3 S 9.152563 2.952299 0.893421 1.433618e-03 -3.057131e-03 7.468319e-04 -6.818893e+05 4.573783e+06 -3.930545e+06 + 26 3 S 0.162467 1.401305 10.285103 4.520122e-03 1.111115e-03 -2.422946e-03 1.032236e+07 -7.134632e+06 1.253427e+07 + 27 3 S 9.601135 3.320048 5.414518 3.040934e-03 1.249207e-03 -6.161838e-03 3.464888e+06 -1.434126e+07 1.860215e+06 + 28 3 S 0.004913 0.594340 5.813967 -2.001106e-04 4.879888e-03 -9.323501e-04 4.994125e+06 -6.980543e+06 4.703614e+06 + 29 3 S 9.039072 -0.225845 3.487786 -3.279079e-03 2.181213e-03 9.423011e-04 -4.704610e+06 -4.885676e+06 3.549471e+06 + 30 3 S 0.498513 4.012149 7.642869 -1.835702e-03 9.789039e-05 -3.801172e-03 1.782346e+06 4.297941e+05 9.099245e+06 + 31 3 S 6.102035 0.284325 1.578400 1.303731e-03 -2.894318e-03 1.340846e-03 -5.045471e+06 6.906514e+05 2.748983e+06 + 32 3 S 3.871397 4.376150 9.696614 -1.847180e-03 2.605079e-04 -6.205957e-04 -1.094629e+07 -6.788239e+06 1.375488e+07 + 33 3 S 6.278155 3.629901 3.466355 -4.663713e-03 -1.205566e-03 6.759261e-04 -1.374675e+06 -2.525414e+07 -3.949127e+06 + 34 3 S 3.209596 0.758460 7.939243 -6.287185e-03 5.517186e-03 -1.982763e-03 -4.387727e+06 -2.692685e+07 3.262440e+06 + 35 3 S 12.152256 5.509836 0.414437 1.882858e-03 1.191310e-03 -1.324424e-03 4.597026e+06 1.032493e+07 4.147032e+06 + 36 3 S -2.753706 -1.342844 10.327783 2.848190e-03 -2.851458e-03 1.690592e-03 3.717145e+06 -5.054612e+06 7.635319e+06 + 37 3 S 6.643274 0.481273 10.264308 -8.514565e-04 5.783805e-03 -4.279804e-03 6.997868e+05 2.594907e+06 -7.139915e+06 + 38 3 S 2.670777 3.744656 1.070997 1.073598e-03 -4.009682e-03 4.199518e-03 9.747946e+06 4.751575e+06 -6.500815e+06 + 39 3 S 3.498335 1.072286 3.304124 -2.983763e-03 5.023868e-04 2.043154e-04 -1.601785e+07 -5.582849e+06 5.068067e+06 + 40 3 S 6.391433 3.387687 7.791910 -3.261128e-03 -5.503447e-03 4.375553e-03 8.262090e+06 -5.267969e+06 5.413196e+06 + 41 3 S 5.992552 0.310009 5.047919 -5.893758e-03 -3.100956e-03 4.593179e-04 -9.032459e+06 -3.160083e+06 -2.213198e+06 + 42 3 S 3.718195 3.731373 6.318180 -4.089946e-03 4.916094e-05 1.684981e-03 -1.114619e+07 5.751935e+06 -8.399813e+06 + 43 1 Li 0.355957 4.537997 2.430351 1.102817e-02 -2.483638e-03 -1.116194e-03 -7.058182e+06 1.960481e+06 -5.501993e+06 + 44 1 Li -0.375231 6.623823 7.168012 5.722900e-03 5.538697e-03 -4.918997e-03 3.189294e+06 -4.540764e+05 -2.565821e+05 + 45 1 Li 11.754433 10.812007 1.127410 5.590379e-03 5.376129e-03 -9.256945e-03 1.811215e+05 3.061641e+06 1.665640e+06 + 46 1 Li 9.946462 5.357282 1.477072 -8.997787e-03 -1.717950e-02 3.903273e-03 -4.032964e+05 -2.763564e+06 1.550221e+06 + 47 1 Li -0.148015 -1.223449 10.094865 5.457076e-03 8.691811e-03 -4.795659e-03 -6.243878e+06 1.399101e+06 -2.015312e+06 + 48 1 Li 8.646162 9.287276 5.544477 1.861723e-03 1.304252e-02 4.672368e-03 1.717546e+06 -5.491333e+05 3.223764e+06 + 49 1 Li 10.887598 1.167817 4.544517 9.655926e-04 -1.848167e-03 3.180965e-03 5.299968e+06 4.954297e+06 -1.327971e+06 + 50 1 Li 2.817258 7.342803 8.176422 2.386196e-04 -5.659856e-03 -8.009544e-03 4.174071e+06 6.825465e+06 -5.669144e+06 + 51 1 Li 6.592316 8.385430 1.551245 1.809010e-03 -2.778737e-04 2.206126e-04 -5.318643e+05 3.428439e+06 1.378061e+06 + 52 1 Li 6.947149 7.693774 8.952540 -3.516912e-03 -3.598339e-03 -9.770728e-03 -1.151701e+07 8.501852e+05 -1.477909e+06 + 53 1 Li 2.509921 1.311289 5.543770 6.107957e-03 6.973495e-03 -6.026864e-04 1.059659e+05 -1.828005e+06 -2.411552e+06 + 54 1 Li 4.134688 6.828217 5.270952 1.813634e-03 6.057148e-03 -2.573292e-04 -6.366217e+06 3.196974e+06 1.701495e+07 + 55 1 Li 1.106674 9.466777 4.155812 4.195843e-03 4.967759e-03 -1.874511e-03 -6.824482e+06 -3.017762e+06 -6.327379e+06 + 56 1 Li 2.652290 8.329836 0.444007 -2.510938e-04 7.136031e-03 -5.058127e-03 1.548286e+06 4.996664e+06 -1.082959e+07 + 57 2 P 9.804174 5.301554 5.212765 2.374819e-03 9.845625e-04 -2.379817e-03 -1.402031e+07 3.967267e+07 -1.588882e+07 + 58 2 P 3.706194 10.484261 6.063320 5.357341e-03 -2.999557e-03 1.603713e-03 -2.233986e+07 1.198924e+07 -3.613158e+05 + 59 2 P 6.708041 5.559400 3.250665 2.743182e-03 -3.506449e-03 2.949488e-03 2.937782e+07 8.803756e+06 -1.159968e+07 + 60 2 P 6.517447 10.655486 8.229270 -2.185545e-03 -3.107781e-03 2.868392e-03 4.927414e+06 4.771751e+06 -3.319488e+07 + 61 2 P 12.618283 7.564156 0.665180 2.436326e-03 -2.195740e-03 6.420491e-04 8.952300e+06 -2.638018e+07 -2.887601e+06 + 62 2 P 0.331722 8.633860 10.567721 -3.988855e-03 -1.753964e-03 -3.020747e-05 1.153290e+07 -1.847595e+07 2.486819e+06 + 63 3 S 10.160586 6.241272 6.984911 -1.799664e-03 2.554544e-03 1.927541e-04 -2.327080e+06 -9.309633e+06 -2.699684e+06 + 64 3 S 3.379604 9.610530 4.250976 9.888759e-04 -5.853944e-03 4.975446e-04 -8.100229e+06 4.236644e+04 1.762408e+06 + 65 3 S 14.092812 7.671099 2.165695 6.488577e-03 -1.845162e-03 2.660264e-03 -6.212894e+06 -1.730764e+06 4.423565e+06 + 66 3 S -0.960491 8.201097 8.969151 3.239853e-03 3.057639e-03 1.064055e-03 4.970216e+05 8.159317e+06 1.715731e+07 + 67 3 S 10.939710 8.575047 0.971090 -1.587114e-03 2.137670e-04 5.029219e-03 -1.336342e+07 1.214979e+07 1.090105e+07 + 68 3 S 2.069578 7.366190 10.421637 -1.592484e-03 1.283250e-03 -4.612553e-03 -2.268554e+07 1.298637e+07 4.738389e+06 + 69 3 S 11.267597 9.254282 5.248875 3.540410e-03 -3.837195e-03 -6.366321e-03 7.718433e+04 -6.949826e+06 2.628387e+06 + 70 3 S 1.758732 6.609548 5.953045 3.162421e-03 -6.138629e-04 5.187002e-03 -9.908943e+05 -1.313716e+07 6.383212e+06 + 71 3 S 11.015346 6.005495 3.691391 7.061595e-03 6.339145e-03 1.014983e-04 -8.921284e+06 -2.229888e+07 1.224750e+07 + 72 3 S 2.555814 9.873448 7.657826 -3.684043e-04 -4.851259e-03 9.574249e-04 9.995978e+06 -7.617496e+05 -1.156290e+07 + 73 3 S 7.626260 6.193965 1.547217 8.847958e-04 3.871902e-03 -2.344133e-04 1.330143e+07 -9.062722e+06 -3.780246e+05 + 74 3 S 5.532955 9.902684 9.771894 -4.448028e-03 7.892988e-04 -1.991304e-03 2.997096e+06 3.547007e+05 1.143468e+07 + 75 3 S 8.217754 9.635364 3.244281 4.103415e-04 4.575164e-03 -2.651179e-03 -5.780038e+06 1.880866e+07 2.251470e+06 + 76 3 S 5.058777 6.665641 7.531907 -4.335959e-03 1.422758e-03 -3.223750e-03 2.813000e+05 -2.738710e+07 2.729101e+06 + 77 3 S 13.984153 11.676102 0.543487 3.530620e-03 1.155836e-03 2.080739e-03 2.168853e+05 -3.760824e+06 1.727633e+06 + 78 3 S -0.846491 4.621941 10.949183 2.285829e-03 8.747547e-04 5.202401e-03 4.460151e+06 2.288435e+06 -2.703250e+06 + 79 3 S 8.418769 6.456828 10.236631 -2.167404e-03 -6.031058e-03 -3.197967e-07 1.780374e+07 -4.919622e+06 -2.321485e+06 + 80 3 S 4.651478 9.906691 1.201605 -1.679364e-03 -1.456338e-03 -4.735398e-04 2.799608e+06 -1.927661e+06 -2.850846e+07 + 81 3 S 5.144574 6.752370 3.322393 9.103052e-04 9.941709e-04 -1.474323e-03 -2.880780e+07 2.328821e+07 -6.144422e+06 + 82 3 S 8.184002 9.487954 7.887283 2.073790e-03 2.100517e-03 3.759373e-03 8.324215e+06 6.981109e+06 6.428012e+06 + 83 3 S 7.718404 6.238977 5.007525 1.187437e-04 5.443906e-03 5.302658e-03 2.327009e+07 -9.935901e+06 1.807494e+06 + 84 3 S 5.613439 9.784401 6.323101 -3.728531e-03 -3.863275e-05 2.904357e-04 1.940174e+07 1.375574e+07 1.397038e+07 +ITEM: TIMESTEP +149007 +ITEM: NUMBER OF ATOMS +84 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-5.057443 16.482010 3.602843 +-1.679003 11.923184 -5.057443 +0.000000 11.315800 -1.679003 +ITEM: ATOMS id type element x y z vx vy vz fx fy fz + 1 1 Li 7.947141 1.871838 2.544451 -3.696471e-03 -9.365618e-03 1.579813e-03 -7.879038e+06 -1.274142e+06 2.225850e+06 + 2 1 Li 0.050234 10.190949 7.877463 -1.704379e-02 1.013185e-02 -4.584798e-03 -8.517596e+05 2.783795e+06 8.114219e+04 + 3 1 Li 4.953505 2.062158 9.884947 1.755946e-03 -1.107542e-02 -6.935764e-03 -6.586002e+06 2.923695e+06 -3.955680e+06 + 4 1 Li 4.620901 2.381422 1.515255 2.965631e-03 -4.964025e-03 6.337525e-03 4.360713e+06 3.026076e+05 2.141185e+06 + 5 1 Li 8.130751 4.074992 9.581558 6.633386e-03 8.671373e-03 -2.659139e-03 4.205280e+05 5.610790e+06 1.387744e+06 + 6 1 Li 10.198091 8.089659 3.249725 2.003421e-03 -5.991282e-03 -1.456836e-03 -1.373816e+06 1.329548e+07 -5.090009e+06 + 7 1 Li 3.303531 5.931440 1.759246 -3.746119e-03 5.552051e-03 -3.794808e-04 -2.618990e+06 -5.541453e+06 5.432089e+06 + 8 1 Li 10.726607 4.049375 7.463670 -5.719905e-03 -2.917244e-04 1.370904e-03 2.630907e+06 4.802530e+06 -6.674500e+06 + 9 1 Li 1.188298 5.162016 9.870307 2.138924e-04 2.719360e-03 -1.229889e-03 7.011496e+06 -3.274233e+06 3.346687e+05 + 10 1 Li 9.853465 10.141545 9.477470 -2.837221e-03 -5.792687e-03 -1.279829e-02 -1.876719e+06 -2.172649e+06 2.714396e+06 + 11 1 Li 7.218380 2.984523 5.590572 7.627716e-03 5.680681e-03 -2.901349e-03 -2.272062e+06 1.230151e+06 2.061114e+06 + 12 1 Li 0.927170 1.531640 8.058530 -4.064515e-03 4.507045e-03 -1.247394e-02 -4.987142e+06 2.520984e+06 -4.154593e+06 + 13 1 Li 0.237998 -0.286298 2.535890 2.534839e-03 -2.377725e-03 1.173035e-02 -2.730544e+06 5.334718e+06 1.046385e+06 + 14 1 Li -3.913604 0.687305 10.547544 6.497164e-03 -5.500695e-03 -2.272124e-03 1.137447e+05 1.819031e+06 6.250462e+06 + 15 2 P 11.277437 11.275127 5.077442 -1.042526e-03 3.116299e-03 2.397047e-03 3.082719e+07 6.873333e+06 1.201320e+07 + 16 2 P 1.726610 4.525617 6.117081 -2.681052e-03 -3.610726e-03 1.057760e-04 4.189666e+06 1.530877e+07 -2.818749e+07 + 17 2 P 4.973238 -0.261037 3.219697 -1.072455e-03 1.284700e-03 -4.153738e-03 1.136913e+07 -1.122179e+07 -1.697648e+07 + 18 2 P 4.774544 4.578585 7.962072 -2.068590e-03 2.120105e-03 1.046860e-03 6.113431e+06 3.433651e+07 -4.802194e+06 + 19 2 P 10.774516 1.715893 0.754949 2.112475e-03 -2.266877e-03 3.479423e-04 2.012632e+07 3.620924e+06 -1.065879e+07 + 20 2 P -1.361148 2.659513 10.666089 1.281802e-03 5.441828e-04 1.140101e-03 -2.689927e+07 2.941580e+06 8.429521e+06 + 21 3 S 8.565028 0.208084 6.796678 -2.245171e-03 3.160319e-03 8.569685e-05 -5.879949e+06 -4.571275e+06 -9.617624e+06 + 22 3 S 1.338361 3.587439 4.353927 9.841116e-04 -2.480880e-03 -2.022659e-04 4.860559e+06 -1.446302e+06 2.152466e+07 + 23 3 S 12.127838 2.083296 2.252489 -3.671310e-03 -3.387503e-03 -2.983871e-04 -2.250786e+06 -1.010265e+07 1.220366e+07 + 24 3 S -2.738249 2.533168 9.139984 2.827106e-03 7.207455e-04 6.921072e-04 -9.458824e+06 -1.023526e+07 -1.065857e+06 + 25 3 S 9.155192 2.946583 0.894693 1.396736e-03 -2.946460e-03 6.495366e-04 -2.167223e+06 3.934036e+06 -3.486320e+06 + 26 3 S 0.171255 1.403182 10.280821 4.772745e-03 9.420916e-04 -2.094943e-03 8.726410e+06 -5.743951e+06 1.246678e+07 + 27 3 S 9.606941 3.322108 5.402919 3.134751e-03 8.780693e-04 -6.114415e-03 3.565377e+06 -1.389931e+07 1.942310e+06 + 28 3 S 0.004753 0.603427 5.812375 -5.867756e-05 4.634169e-03 -8.107221e-04 5.759073e+06 -1.184879e+07 4.568189e+06 + 29 3 S 9.032820 -0.221788 3.489697 -3.393933e-03 2.061836e-03 1.039422e-03 -3.916201e+06 -4.255294e+06 3.799675e+06 + 30 3 S 0.495074 4.012446 7.635928 -1.819762e-03 9.716850e-05 -3.532850e-03 -5.123365e+05 -4.880044e+05 1.141210e+07 + 31 3 S 6.104318 0.278812 1.580962 1.176547e-03 -2.854053e-03 1.391150e-03 -4.660464e+06 2.462742e+06 1.029527e+06 + 32 3 S 3.867642 4.376521 9.695797 -2.137576e-03 8.459763e-05 -2.499483e-04 -1.105926e+07 -6.586394e+06 1.442836e+07 + 33 3 S 6.269296 3.627067 3.467545 -4.687515e-03 -1.868420e-03 5.794652e-04 -2.829428e+05 -2.507278e+07 -3.402029e+06 + 34 3 S 3.197723 0.768397 7.935673 -6.396603e-03 4.756947e-03 -1.888718e-03 -3.722864e+06 -3.101787e+07 3.947665e+06 + 35 3 S 12.155940 5.512335 0.412042 1.997313e-03 1.444609e-03 -1.207361e-03 4.038708e+06 8.882832e+06 4.790756e+06 + 36 3 S -2.748291 -1.348460 10.331117 2.942511e-03 -2.977648e-03 1.888950e-03 3.357571e+06 -4.441432e+06 7.381910e+06 + 37 3 S 6.641778 0.492387 10.256115 -8.249522e-04 5.808608e-03 -4.431045e-03 1.341762e+06 -8.979719e+05 -4.212965e+06 + 38 3 S 2.672988 3.737082 1.078717 1.346840e-03 -3.873308e-03 3.999212e-03 1.097950e+07 5.740360e+06 -8.855358e+06 + 39 3 S 3.492321 1.073155 3.304659 -3.389795e-03 3.512583e-04 3.266560e-04 -1.473719e+07 -5.916702e+06 4.221005e+06 + 40 3 S 6.385400 3.377113 7.800268 -3.062742e-03 -5.618196e-03 4.502842e-03 6.917018e+06 -3.272751e+06 4.117031e+06 + 41 3 S 5.981149 0.304166 5.048734 -6.120080e-03 -3.178655e-03 4.057889e-04 -7.973510e+06 -2.643409e+06 -1.868884e+06 + 42 3 S 3.710216 3.731663 6.321180 -4.362931e-03 1.911021e-04 1.463460e-03 -9.463641e+06 5.031488e+06 -8.486580e+06 + 43 1 Li 0.375890 4.533340 2.427522 1.015661e-02 -2.222392e-03 -1.836294e-03 -7.354784e+06 2.354057e+06 -6.334866e+06 + 44 1 Li -0.363988 6.634235 7.158716 6.027103e-03 5.483387e-03 -4.943037e-03 1.774014e+06 -4.944266e+05 -1.044039e+05 + 45 1 Li 11.765056 10.822599 1.110144 5.572765e-03 5.675825e-03 -9.041121e-03 -5.100962e+05 1.830015e+06 1.949124e+06 + 46 1 Li 9.929113 5.324528 1.484490 -8.955604e-03 -1.746827e-02 4.077356e-03 1.160410e+06 -1.865934e+06 1.285810e+06 + 47 1 Li -0.138288 -1.206835 10.085640 4.615697e-03 8.873016e-03 -5.047388e-03 -7.633906e+06 1.520649e+06 -2.091694e+06 + 48 1 Li 8.650168 9.311790 5.553800 2.095584e-03 1.298637e-02 4.982273e-03 2.116150e+06 -4.657010e+05 1.840687e+06 + 49 1 Li 10.890014 1.164806 4.550348 1.599714e-03 -1.253071e-03 3.002172e-03 5.123514e+06 4.846962e+06 -1.635196e+06 + 50 1 Li 2.818027 7.333009 8.160585 6.948604e-04 -4.807736e-03 -8.622769e-03 3.328497e+06 7.230205e+06 -4.361098e+06 + 51 1 Li 6.595668 8.385259 1.551808 1.727478e-03 1.547762e-04 3.822407e-04 -8.219139e+05 3.689950e+06 1.278896e+06 + 52 1 Li 6.939061 7.687316 8.933904 -4.862390e-03 -3.545506e-03 -9.902664e-03 -1.058912e+07 4.383508e+04 -6.236853e+05 + 53 1 Li 2.521590 1.324181 5.542392 6.094308e-03 6.741750e-03 -8.715044e-04 -3.732951e+05 -2.032643e+06 -2.005766e+06 + 54 1 Li 4.137512 6.840016 5.272477 1.034338e-03 6.444822e-03 1.736142e-03 -6.464641e+06 3.137245e+06 1.577594e+07 + 55 1 Li 1.113890 9.475806 4.151574 3.335266e-03 4.581836e-03 -2.640811e-03 -7.360086e+06 -3.364859e+06 -6.263886e+06 + 56 1 Li 2.652112 8.344033 0.433292 -8.617406e-05 7.705293e-03 -6.330998e-03 1.166054e+06 4.316691e+06 -1.007152e+07 + 57 2 P 9.808308 5.304447 5.207865 2.004410e-03 2.100082e-03 -2.793104e-03 -1.324159e+07 4.217612e+07 -1.437179e+07 + 58 2 P 3.715676 10.478762 6.066278 4.632860e-03 -2.619175e-03 1.584565e-03 -3.100604e+07 1.602520e+07 -1.094352e+06 + 59 2 P 6.713917 5.552875 3.255882 3.493068e-03 -3.187676e-03 2.620900e-03 2.557726e+07 1.470493e+07 -1.261091e+07 + 60 2 P 6.513403 10.649721 8.233814 -2.032318e-03 -2.893930e-03 1.935947e-03 6.388029e+06 1.102321e+07 -3.533647e+07 + 61 2 P 12.623060 7.559256 0.666276 2.618885e-03 -2.887904e-03 6.152916e-04 4.370452e+06 -2.435564e+07 9.043692e+05 + 62 2 P 0.324454 8.630135 10.567729 -3.622151e-03 -2.228965e-03 5.162186e-05 1.550850e+07 -1.633387e+07 3.520609e+06 + 63 3 S 10.157185 6.245911 6.985245 -1.845424e-03 2.295361e-03 1.140759e-04 -1.091539e+06 -1.046681e+07 -3.284905e+06 + 64 3 S 3.381151 9.599417 4.251892 7.913961e-04 -5.832190e-03 5.656249e-04 -6.936664e+06 1.800113e+06 3.394829e+06 + 65 3 S 14.104875 7.667388 2.170771 6.310331e-03 -1.884168e-03 2.748668e-03 -7.540809e+06 -1.173285e+06 2.207262e+06 + 66 3 S -0.954295 8.207005 8.971601 3.210253e-03 3.256525e-03 1.480829e-03 -2.851595e+06 6.853630e+06 1.447563e+07 + 67 3 S 10.936424 8.575696 0.980874 -1.867532e-03 5.151295e-04 5.298758e-03 -7.891229e+06 1.074154e+07 9.416576e+06 + 68 3 S 2.066013 7.369062 10.413070 -2.191036e-03 1.615368e-03 -4.483856e-03 -2.274303e+07 1.220748e+07 5.189634e+06 + 69 3 S 11.274156 9.246886 5.236853 3.544888e-03 -3.953294e-03 -6.283927e-03 1.486435e+05 -1.746670e+06 3.838208e+06 + 70 3 S 1.764689 6.607902 5.962972 3.129706e-03 -9.750888e-04 5.339644e-03 -1.597192e+06 -1.429040e+07 5.047114e+06 + 71 3 S 11.028569 6.016807 3.691910 6.814054e-03 5.717742e-03 4.395523e-04 -1.011623e+07 -2.512293e+07 1.343595e+07 + 72 3 S 2.555272 9.864231 7.659296 -1.066808e-04 -4.852521e-03 6.341938e-04 9.902539e+06 8.229656e+05 -1.302855e+07 + 73 3 S 7.628335 6.201057 1.546799 1.234792e-03 3.607018e-03 -2.105613e-04 1.326388e+07 -1.118960e+07 2.198500e+06 + 74 3 S 5.524644 9.904306 9.768452 -4.371722e-03 7.756529e-04 -1.662046e-03 2.944617e+06 -1.417452e+06 1.364827e+07 + 75 3 S 8.218467 9.644539 3.239380 2.537868e-04 5.045106e-03 -2.583685e-03 -6.128846e+06 1.675090e+07 2.962770e+06 + 76 3 S 5.050608 6.667795 7.525924 -4.308354e-03 7.007962e-04 -3.144593e-03 1.956654e+06 -2.751598e+07 3.389813e+06 + 77 3 S 13.990853 11.678091 0.547451 3.533252e-03 1.023549e-03 2.110272e-03 -1.310758e+05 -6.328680e+06 4.488801e+05 + 78 3 S -0.842019 4.623516 10.958937 2.401836e-03 9.202070e-04 5.120504e-03 4.280535e+06 1.136663e+06 -3.687853e+06 + 79 3 S 8.414998 6.445321 10.236519 -1.695012e-03 -6.130050e-03 -9.165385e-05 1.816033e+07 -2.406722e+06 -4.618863e+06 + 80 3 S 4.648344 9.903932 1.199996 -1.611173e-03 -1.505698e-03 -1.216714e-03 2.435946e+06 -1.775750e+06 -2.794503e+07 + 81 3 S 5.145593 6.754851 3.319466 1.950875e-04 1.571082e-03 -1.628092e-03 -2.556559e+07 2.051472e+07 -5.491687e+06 + 82 3 S 8.188189 9.491995 7.894553 2.270494e-03 2.279852e-03 3.922190e-03 6.554651e+06 6.577352e+06 5.821720e+06 + 83 3 S 7.719347 6.248936 5.017640 7.328065e-04 5.143300e-03 5.309363e-03 2.338467e+07 -1.308170e+07 -1.470112e+06 + 84 3 S 5.606893 9.784730 6.324019 -3.134516e-03 2.910144e-04 6.579608e-04 2.585534e+07 1.129269e+07 1.394602e+07 +ITEM: TIMESTEP +149008 +ITEM: NUMBER OF ATOMS +84 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-5.057443 16.482010 3.602843 +-1.679003 11.923184 -5.057443 +0.000000 11.315800 -1.679003 +ITEM: ATOMS id type element x y z vx vy vz fx fy fz + 1 1 Li 7.939082 1.854002 2.547614 -4.622844e-03 -9.465645e-03 1.806888e-03 -7.284146e+06 -1.964737e+05 1.478171e+06 + 2 1 Li 0.018173 10.210873 7.869027 -1.701330e-02 1.039042e-02 -4.510745e-03 1.670101e+06 1.279208e+06 1.222061e+06 + 3 1 Li 4.955794 2.041620 9.871269 8.732754e-04 -1.064452e-02 -7.446155e-03 -7.960703e+06 4.367309e+06 -4.308221e+06 + 4 1 Li 4.626933 2.371875 1.527398 3.470021e-03 -4.890636e-03 6.563060e-03 3.877562e+06 9.964452e+05 1.449426e+06 + 5 1 Li 8.143480 4.091980 9.576752 6.656971e-03 9.316580e-03 -2.480242e-03 -1.559244e+05 4.837043e+06 1.603173e+06 + 6 1 Li 10.201595 8.079836 3.246322 1.778424e-03 -4.300708e-03 -2.081883e-03 -2.363385e+06 1.461371e+07 -5.160454e+06 + 7 1 Li 3.296272 5.941395 1.759232 -4.055570e-03 4.870979e-03 2.970883e-04 -2.399678e+06 -5.760106e+06 5.699655e+06 + 8 1 Li 10.716126 4.049465 7.465527 -5.382722e-03 3.304237e-04 5.268384e-04 3.019436e+06 5.432967e+06 -7.229850e+06 + 9 1 Li 1.189550 5.166799 9.868046 1.056585e-03 2.316319e-03 -1.189297e-03 6.840518e+06 -3.403261e+06 3.555532e+05 + 10 1 Li 9.847699 10.130608 9.453564 -3.023587e-03 -5.971364e-03 -1.237364e-02 -1.134653e+06 -6.571092e+05 4.505977e+06 + 11 1 Li 7.232607 2.995329 5.585345 7.310245e-03 5.842355e-03 -2.593549e-03 -3.089751e+06 1.323018e+06 3.054211e+06 + 12 1 Li 0.918950 1.540781 8.034570 -4.701936e-03 4.799032e-03 -1.291008e-02 -5.418673e+06 2.196365e+06 -2.784747e+06 + 13 1 Li 0.242497 -0.290446 2.558128 2.227833e-03 -1.751381e-03 1.184346e-02 -2.364182e+06 5.007865e+06 5.958558e+05 + 14 1 Li -3.901459 0.677004 10.543873 6.472266e-03 -5.284968e-03 -1.517132e-03 -6.439039e+05 1.829990e+06 6.205632e+06 + 15 2 P 11.276345 11.281172 5.082316 -2.356165e-04 3.235630e-03 2.691057e-03 2.846395e+07 1.621991e+06 9.359915e+06 + 16 2 P 1.721589 4.519229 6.116534 -2.546115e-03 -3.161716e-03 -6.647873e-04 5.933803e+06 1.793693e+07 -2.836080e+07 + 17 2 P 4.971503 -0.258797 3.211433 -7.866649e-04 9.816170e-04 -4.579137e-03 9.688212e+06 -1.112283e+07 -1.389179e+07 + 18 2 P 4.770859 4.583508 7.963965 -1.889701e-03 3.002639e-03 9.150394e-04 7.183924e+06 3.024112e+07 -4.956681e+06 + 19 2 P 10.778973 1.711643 0.755294 2.655327e-03 -2.133125e-03 1.561915e-05 1.953004e+07 6.381968e+06 -1.375565e+07 + 20 2 P -1.359402 2.660579 10.668460 5.844265e-04 6.084361e-04 1.389545e-03 -2.437460e+07 1.727285e+06 9.779771e+06 + 21 3 S 8.560711 0.214002 6.796648 -2.401338e-03 3.058060e-03 -1.535875e-04 -5.789808e+06 -3.465747e+06 -8.564381e+06 + 22 3 S 1.340287 3.582682 4.354047 1.105361e-03 -2.522814e-03 3.533416e-04 4.264567e+06 -1.526654e+06 2.069433e+07 + 23 3 S 12.120784 2.076702 2.252213 -3.702712e-03 -3.645605e-03 4.349760e-05 1.810966e+05 -9.211589e+06 1.379122e+07 + 24 3 S -2.733135 2.534213 9.141255 2.573351e-03 4.494324e-04 6.684591e-04 -1.005782e+07 -1.043458e+07 -7.894421e+05 + 25 3 S 9.157717 2.941063 0.895794 1.325239e-03 -2.857905e-03 5.634456e-04 -3.383634e+06 3.043912e+06 -3.108239e+06 + 26 3 S 0.180480 1.404763 10.277154 4.981044e-03 8.152890e-04 -1.770062e-03 6.685739e+06 -3.967180e+06 1.238932e+07 + 27 3 S 9.612918 3.323472 5.391408 3.233491e-03 5.337809e-04 -6.070509e-03 3.666408e+06 -1.232598e+07 1.915855e+06 + 28 3 S 0.004872 0.611922 5.811005 1.005716e-04 4.272141e-03 -6.950284e-04 6.342327e+06 -1.604857e+07 4.288743e+06 + 29 3 S 9.026370 -0.217942 3.491796 -3.487907e-03 1.960434e-03 1.143403e-03 -2.930839e+06 -3.622947e+06 4.009590e+06 + 30 3 S 0.491610 4.012715 7.629551 -1.861911e-03 7.537513e-05 -3.211133e-03 -2.534531e+06 -1.176048e+06 1.332784e+07 + 31 3 S 6.106372 0.273421 1.583578 1.062696e-03 -2.770109e-03 1.394348e-03 -4.087608e+06 4.158557e+06 -9.066841e+05 + 32 3 S 3.863336 4.376562 9.695698 -2.428930e-03 -8.372329e-05 1.312836e-04 -1.088806e+07 -6.205744e+06 1.455023e+07 + 33 3 S 6.260406 3.622985 3.468560 -4.683122e-03 -2.512865e-03 4.967755e-04 1.018406e+06 -2.371653e+07 -2.928126e+06 + 34 3 S 3.185644 0.776792 7.932289 -6.491623e-03 3.904056e-03 -1.779912e-03 -2.946789e+06 -3.417377e+07 4.478820e+06 + 35 3 S 12.159833 5.515274 0.409885 2.097237e-03 1.655586e-03 -1.075903e-03 3.379931e+06 7.017583e+06 5.297958e+06 + 36 3 S -2.742708 -1.354304 10.334817 3.028955e-03 -3.090744e-03 2.081851e-03 2.956360e+06 -3.893879e+06 7.108458e+06 + 37 3 S 6.640346 0.503463 10.247709 -7.790612e-04 5.747694e-03 -4.510045e-03 2.215053e+06 -4.227757e+06 -1.406848e+06 + 38 3 S 2.675747 3.729790 1.086000 1.649038e-03 -3.714733e-03 3.744984e-03 1.185973e+07 6.636440e+06 -1.079831e+07 + 39 3 S 3.485569 1.073736 3.305406 -3.759291e-03 1.868499e-04 4.258742e-04 -1.303747e+07 -6.601666e+06 3.286816e+06 + 40 3 S 6.379707 3.366365 7.808831 -2.906153e-03 -5.679781e-03 4.600964e-03 5.238124e+06 -9.229698e+05 2.949975e+06 + 41 3 S 5.969345 0.298194 5.049457 -6.318129e-03 -3.248645e-03 3.605344e-04 -6.545210e+06 -2.400699e+06 -1.603079e+06 + 42 3 S 3.701766 3.732213 6.323763 -4.591337e-03 3.162846e-04 1.244273e-03 -7.510908e+06 4.460294e+06 -8.287281e+06 + 43 1 Li 0.394147 4.529253 2.423246 9.267008e-03 -1.922472e-03 -2.643951e-03 -7.460713e+06 2.618716e+06 -6.911430e+06 + 44 1 Li -0.352335 6.644534 7.149390 6.160371e-03 5.429746e-03 -4.946852e-03 3.047795e+05 -4.891432e+05 1.333721e+05 + 45 1 Li 11.775573 10.833613 1.093321 5.474190e-03 5.831201e-03 -8.801605e-03 -1.214357e+06 6.189495e+05 2.156737e+06 + 46 1 Li 9.912019 5.291325 1.492203 -8.737021e-03 -1.765338e-02 4.224339e-03 2.600358e+06 -8.535456e+05 1.055321e+06 + 47 1 Li -0.130305 -1.189842 10.075939 3.619222e-03 9.075765e-03 -5.311037e-03 -8.836919e+06 1.648788e+06 -2.149929e+06 + 48 1 Li 8.654661 9.336198 5.563546 2.379029e-03 1.295122e-02 5.129917e-03 2.505824e+06 -3.527529e+05 4.939287e+05 + 49 1 Li 10.893617 1.162901 4.555808 2.207901e-03 -6.724120e-04 2.783684e-03 4.846869e+06 4.723734e+06 -2.013140e+06 + 50 1 Li 2.819574 7.324879 8.143747 1.045129e-03 -3.909112e-03 -9.070409e-03 2.417451e+06 7.634808e+06 -2.838688e+06 + 51 1 Li 6.598842 8.385936 1.552671 1.611594e-03 6.163236e-04 5.351134e-04 -1.115685e+06 3.896343e+06 1.227619e+06 + 52 1 Li 6.928542 7.680892 8.915125 -6.091365e-03 -3.584451e-03 -9.932286e-03 -9.527769e+06 -6.188873e+05 3.205860e+05 + 53 1 Li 2.533171 1.336617 5.540550 6.031729e-03 6.489225e-03 -1.090820e-03 -7.687878e+05 -2.244525e+06 -1.583975e+06 + 54 1 Li 4.138875 6.852523 5.277635 2.584137e-04 6.827666e-03 3.542991e-03 -6.312656e+06 3.038274e+06 1.390015e+07 + 55 1 Li 1.119408 9.484095 4.145897 2.416017e-03 4.157376e-03 -3.401247e-03 -7.816801e+06 -3.699434e+06 -6.190715e+06 + 56 1 Li 2.652204 8.359250 0.420264 2.698780e-05 8.195487e-03 -7.510358e-03 6.959534e+05 3.600251e+06 -9.202485e+06 + 57 2 P 9.811785 5.309531 5.202238 1.655335e-03 3.259974e-03 -3.161829e-03 -1.253682e+07 4.275674e+07 -1.245109e+07 + 58 2 P 3.723578 10.474105 6.069192 3.686558e-03 -2.141075e-03 1.544367e-03 -3.881539e+07 1.927336e+07 -1.986624e+06 + 59 2 P 6.721116 5.547098 3.260452 4.124540e-03 -2.721459e-03 2.270202e-03 2.046488e+07 1.976968e+07 -1.333832e+07 + 60 2 P 6.509687 10.644535 8.236543 -1.848503e-03 -2.525992e-03 9.612270e-04 7.267662e+06 1.621608e+07 -3.634336e+07 + 61 2 P 12.628049 7.553094 0.667411 2.678286e-03 -3.515994e-03 6.907462e-04 -2.309867e+05 -2.148964e+07 4.583261e+06 + 62 2 P 0.317970 8.625556 10.567912 -3.152657e-03 -2.640496e-03 1.616465e-04 1.924168e+07 -1.367611e+07 4.548667e+06 + 63 3 S 10.153722 6.250032 6.985413 -1.860345e-03 2.011235e-03 2.208487e-05 1.167753e+05 -1.131132e+07 -3.712434e+06 + 64 3 S 3.382356 9.588390 4.252978 6.242642e-04 -5.768600e-03 6.766651e-04 -5.825224e+06 3.529974e+06 4.991928e+06 + 65 3 S 14.116568 7.663620 2.175959 6.102715e-03 -1.909789e-03 2.781196e-03 -8.769735e+06 -6.112392e+05 2.700798e+04 + 66 3 S -0.948232 8.213252 8.974775 3.093150e-03 3.421566e-03 1.823233e-03 -6.319800e+06 5.402916e+06 1.140385e+07 + 67 3 S 10.932753 8.576880 0.991135 -2.001948e-03 7.762947e-04 5.530019e-03 -2.155498e+06 9.050699e+06 7.694873e+06 + 68 3 S 2.061325 7.372554 10.404765 -2.786375e-03 1.923174e-03 -4.348166e-03 -2.228925e+07 1.103359e+07 5.500748e+06 + 69 3 S 11.280726 9.239398 5.225017 3.554203e-03 -3.936770e-03 -6.173271e-03 2.556486e+05 3.342935e+06 5.105274e+06 + 70 3 S 1.770562 6.605541 5.973151 3.082768e-03 -1.360413e-03 5.457875e-03 -2.236224e+06 -1.489450e+07 3.475566e+06 + 71 3 S 11.041285 6.026870 3.693091 6.542833e-03 5.034851e-03 8.029527e-04 -1.106843e+07 -2.723770e+07 1.412955e+07 + 72 3 S 2.555220 9.855052 7.660118 1.510822e-04 -4.816788e-03 2.752004e-04 9.685305e+06 2.307266e+06 -1.429441e+07 + 73 3 S 7.631063 6.207586 1.546485 1.586671e-03 3.292493e-03 -1.241776e-04 1.335809e+07 -1.301037e+07 4.382170e+06 + 74 3 S 5.516478 9.905851 9.765687 -4.294981e-03 7.200381e-04 -1.286475e-03 3.258644e+06 -2.874060e+06 1.502185e+07 + 75 3 S 8.218886 9.654555 3.234629 8.708954e-05 5.457391e-03 -2.500263e-03 -6.554893e+06 1.413175e+07 3.595117e+06 + 76 3 S 5.042519 6.668576 7.520098 -4.238019e-03 -1.724859e-05 -3.050064e-03 3.755491e+06 -2.708410e+07 4.059779e+06 + 77 3 S 13.997547 11.679766 0.551436 3.530267e-03 8.259204e-04 2.108337e-03 -3.981313e+05 -8.771496e+06 -7.771392e+05 + 78 3 S -0.837332 4.625148 10.968511 2.513989e-03 9.355344e-04 5.017285e-03 4.032628e+06 -5.185035e+04 -4.591009e+06 + 79 3 S 8.412124 6.433681 10.236174 -1.217689e-03 -6.167631e-03 -2.401675e-04 1.824064e+07 7.815513e+04 -6.655059e+06 + 80 3 S 4.645325 9.901095 1.196997 -1.555540e-03 -1.552874e-03 -1.939766e-03 1.927325e+06 -1.678714e+06 -2.687090e+07 + 81 3 S 5.145354 6.758372 3.316276 -4.254101e-04 2.070248e-03 -1.760643e-03 -2.157985e+07 1.726406e+07 -4.436540e+06 + 82 3 S 8.192707 9.496360 7.902117 2.421124e-03 2.447797e-03 4.069235e-03 4.691411e+06 5.983787e+06 5.011250e+06 + 83 3 S 7.721445 6.258236 5.027678 1.347531e-03 4.767730e-03 5.234625e-03 2.324502e+07 -1.588710e+07 -4.662847e+06 + 84 3 S 5.601637 9.785601 6.325630 -2.378925e-03 5.567797e-04 1.021800e-03 3.180847e+07 8.867710e+06 1.363352e+07 +ITEM: TIMESTEP +149009 +ITEM: NUMBER OF ATOMS +84 +ITEM: BOX BOUNDS xy xz yz pp pp pp +-5.057443 16.482010 3.602843 +-1.679003 11.923184 -5.057443 +0.000000 11.315800 -1.679003 +ITEM: ATOMS id type element x y z vx vy vz fx fy fz + 1 1 Li 7.929344 1.836115 2.551125 -5.475942e-03 -9.433767e-03 1.944102e-03 -6.611865e+06 9.810743e+05 7.271993e+05 + 2 1 Li -0.013537 10.231109 7.860862 -1.669948e-02 1.046287e-02 -4.294317e-03 3.957174e+06 -3.746144e+05 2.460353e+06 + 3 1 Li 4.956267 2.022093 9.856598 -1.778332e-04 -1.004844e-02 -8.001208e-03 -9.342690e+06 5.724274e+06 -4.611862e+06 + 4 1 Li 4.633864 2.362535 1.539885 3.917451e-03 -4.733921e-03 6.709205e-03 3.381773e+06 1.714391e+06 7.723661e+05 + 5 1 Li 8.156201 4.110097 9.572315 6.617177e-03 9.865218e-03 -2.282844e-03 -6.812235e+05 3.925274e+06 1.709792e+06 + 6 1 Li 10.204594 8.073385 3.241751 1.444106e-03 -2.476781e-03 -2.706862e-03 -3.181634e+06 1.548697e+07 -5.055857e+06 + 7 1 Li 3.288445 5.950027 1.760521 -4.333982e-03 4.169945e-03 9.974165e-04 -2.065401e+06 -5.897311e+06 5.804389e+06 + 8 1 Li 10.706334 4.050816 7.465730 -5.004172e-03 1.015705e-03 -3.747588e-04 3.351118e+06 5.823064e+06 -7.605510e+06 + 9 1 Li 1.192363 5.170787 9.865854 1.875378e-03 1.896083e-03 -1.147298e-03 6.589736e+06 -3.568315e+06 3.674641e+05 + 10 1 Li 9.841668 10.119500 9.430666 -3.113955e-03 -5.976921e-03 -1.173584e-02 -2.671861e+05 7.306780e+05 6.319103e+06 + 11 1 Li 7.246148 3.006453 5.580818 6.901535e-03 6.017241e-03 -2.174317e-03 -3.829794e+06 1.391614e+06 3.909038e+06 + 12 1 Li 0.909481 1.550456 8.009951 -5.387151e-03 5.054780e-03 -1.317884e-02 -5.716296e+06 1.875779e+06 -1.277944e+06 + 13 1 Li 0.246471 -0.293441 2.580537 1.969667e-03 -1.171871e-03 1.190438e-02 -1.940349e+06 4.565868e+06 8.038920e+04 + 14 1 Li -3.889438 0.667100 10.541626 6.361254e-03 -5.071006e-03 -7.694088e-04 -1.359037e+06 1.832100e+06 6.127116e+06 + 15 2 P 11.276716 11.287289 5.087673 4.964627e-04 3.216691e-03 2.908749e-03 2.526338e+07 -3.411507e+06 6.276780e+06 + 16 2 P 1.716873 4.513770 6.114533 -2.369826e-03 -2.650341e-03 -1.424314e-03 7.310526e+06 1.996329e+07 -2.727147e+07 + 17 2 P 4.970256 -0.257126 3.202440 -5.528657e-04 6.915853e-04 -4.916385e-03 7.556466e+06 -1.027168e+07 -1.028333e+07 + 18 2 P 4.767555 4.589995 7.965613 -1.687926e-03 3.761832e-03 7.866086e-04 7.848974e+06 2.507715e+07 -4.575949e+06 + 19 2 P 10.784440 1.707714 0.754930 3.174249e-03 -1.928114e-03 -3.978299e-04 1.820899e+07 8.919623e+06 -1.657688e+07 + 20 2 P -1.358903 2.661744 10.671341 -3.504832e-05 6.399795e-04 1.669784e-03 -2.113537e+07 5.110856e+05 1.060763e+07 + 21 3 S 8.556098 0.219760 6.796192 -2.552901e-03 2.990697e-03 -3.594657e-04 -5.414740e+06 -2.035836e+06 -7.048499e+06 + 22 3 S 1.342429 3.577832 4.355194 1.208722e-03 -2.569026e-03 8.773867e-04 3.443586e+06 -1.662989e+06 1.905353e+07 + 23 3 S 12.113729 2.069635 2.252620 -3.671074e-03 -3.881183e-03 4.266521e-04 2.692547e+06 -8.214602e+06 1.529982e+07 + 24 3 S -2.728521 2.534745 9.142486 2.305258e-03 1.746821e-04 6.508736e-04 -1.062666e+07 -1.048589e+07 -6.304933e+05 + 25 3 S 9.160078 2.935691 0.896743 1.226101e-03 -2.798872e-03 4.865712e-04 -4.313237e+06 1.799839e+06 -2.800435e+06 + 26 3 S 0.190046 1.406139 10.274097 5.133742e-03 7.369705e-04 -1.447567e-03 4.276428e+06 -2.081755e+06 1.232395e+07 + 27 3 S 9.619079 3.324222 5.379975 3.335860e-03 2.448135e-04 -6.031404e-03 3.697436e+06 -9.682530e+06 1.822641e+06 + 28 3 S 0.005299 0.619622 5.809842 2.723216e-04 3.809727e-03 -5.884836e-04 6.687257e+06 -1.960963e+07 3.889598e+06 + 29 3 S 9.019765 -0.214272 3.494097 -3.555262e-03 1.876577e-03 1.251769e-03 -1.740895e+06 -2.992715e+06 4.074521e+06 + 30 3 S 0.488018 4.012919 7.623830 -1.953541e-03 3.932885e-05 -2.847658e-03 -4.189038e+06 -1.571049e+06 1.468108e+07 + 31 3 S 6.108228 0.268233 1.586154 9.667223e-04 -2.643843e-03 1.342979e-03 -3.334285e+06 5.781924e+06 -3.172685e+06 + 32 3 S 3.858483 4.376293 9.696321 -2.712521e-03 -2.391215e-04 5.077733e-04 -1.033854e+07 -5.583484e+06 1.402189e+07 + 33 3 S 6.251543 3.617717 3.469423 -4.643848e-03 -3.108513e-03 4.260687e-04 2.558558e+06 -2.119425e+07 -2.503665e+06 + 34 3 S 3.173387 0.783492 7.929115 -6.569890e-03 2.978428e-03 -1.659110e-03 -2.173359e+06 -3.661157e+07 4.920307e+06 + 35 3 S 12.163902 5.518561 0.407990 2.180033e-03 1.813197e-03 -9.337407e-04 2.640883e+06 4.739142e+06 5.633903e+06 + 36 3 S -2.736973 -1.360354 10.338874 3.106896e-03 -3.190907e-03 2.268642e-03 2.578142e+06 -3.320071e+06 6.811731e+06 + 37 3 S 6.639021 0.514341 10.239222 -7.076159e-04 5.604550e-03 -4.519673e-03 3.309841e+06 -7.372868e+06 1.249343e+06 + 38 3 S 2.679099 3.722820 1.092755 1.971079e-03 -3.537118e-03 3.446865e-03 1.238637e+07 7.322194e+06 -1.231545e+07 + 39 3 S 3.478160 1.073993 3.306316 -4.082589e-03 1.296688e-06 4.985563e-04 -1.103461e+07 -7.512974e+06 2.177503e+06 + 40 3 S 6.374267 3.355556 7.817550 -2.796700e-03 -5.678664e-03 4.672200e-03 3.440045e+06 1.729606e+06 1.875611e+06 + 41 3 S 5.957200 0.292099 5.050102 -6.477431e-03 -3.317101e-03 3.210568e-04 -4.749590e+06 -2.385981e+06 -1.440241e+06 + 42 3 S 3.692934 3.732994 6.325939 -4.767507e-03 4.293350e-04 1.033454e-03 -5.283172e+06 4.083937e+06 -7.878863e+06 + 43 1 Li 0.410715 4.525798 2.417387 8.377426e-03 -1.599770e-03 -3.509025e-03 -7.416498e+06 2.738734e+06 -7.236553e+06 + 44 1 Li -0.340601 6.654731 7.140083 6.116512e-03 5.381491e-03 -4.918585e-03 -1.195956e+06 -4.529625e+05 4.672381e+05 + 45 1 Li 11.785826 10.844781 1.076976 5.293166e-03 5.845494e-03 -8.545471e-03 -1.912066e+06 -5.448892e+05 2.295143e+06 + 46 1 Li 9.895500 5.257879 1.500164 -8.356280e-03 -1.772026e-02 4.347278e-03 3.899038e+06 2.392571e+05 8.495380e+05 + 47 1 Li -0.124337 -1.172423 10.065741 2.491630e-03 9.299537e-03 -5.583961e-03 -9.798689e+06 1.780822e+06 -2.190814e+06 + 48 1 Li 8.659733 9.360546 5.573415 2.710508e-03 1.293906e-02 5.121640e-03 2.878142e+06 -2.022736e+05 -7.717376e+05 + 49 1 Li 10.898345 1.162075 4.560815 2.778558e-03 -1.048597e-04 2.517907e-03 4.472827e+06 4.624140e+06 -2.432442e+06 + 50 1 Li 2.821695 7.318497 8.126246 1.282906e-03 -2.964913e-03 -9.327293e-03 1.461711e+06 7.993604e+06 -1.133831e+06 + 51 1 Li 6.601776 8.387511 1.553822 1.460526e-03 1.099026e-03 6.834332e-04 -1.412051e+06 4.021588e+06 1.195782e+06 + 52 1 Li 6.915825 7.674339 8.896404 -7.188636e-03 -3.695487e-03 -9.850105e-03 -8.341272e+06 -1.108447e+06 1.303533e+06 + 53 1 Li 2.544583 1.348555 5.538341 5.930068e-03 6.214084e-03 -1.257800e-03 -1.067998e+06 -2.456445e+06 -1.130570e+06 + 54 1 Li 4.138810 6.865728 5.285998 -4.874551e-04 7.201233e-03 5.092553e-03 -5.954843e+06 2.915126e+06 1.147260e+07 + 55 1 Li 1.123126 9.491574 4.138793 1.447063e-03 3.694860e-03 -4.155462e-03 -8.177588e+06 -4.017767e+06 -6.113842e+06 + 56 1 Li 2.652458 8.375331 0.405113 8.641895e-05 8.596096e-03 -8.586000e-03 2.798936e+05 2.759550e+06 -8.272327e+06 + 57 2 P 9.814643 5.316840 5.195978 1.324925e-03 4.413411e-03 -3.476261e-03 -1.190221e+07 4.145278e+07 -1.022509e+07 + 58 2 P 3.729505 10.470458 6.072018 2.547978e-03 -1.587406e-03 1.479337e-03 -4.516081e+07 2.160464e+07 -2.973442e+06 + 59 2 P 6.729384 5.542330 3.264344 4.607090e-03 -2.133940e-03 1.903541e-03 1.442241e+07 2.366366e+07 -1.383613e+07 + 60 2 P 6.506342 10.640195 8.237409 -1.650505e-03 -2.032667e-03 -2.536687e-05 7.482773e+06 2.028393e+07 -3.614503e+07 + 61 2 P 12.633021 7.545815 0.668776 2.618746e-03 -4.058659e-03 8.623076e-04 -4.467830e+06 -1.788381e+07 7.919743e+06 + 62 2 P 0.312462 8.620254 10.568321 -2.587361e-03 -2.975880e-03 2.989633e-04 2.261388e+07 -1.060002e+07 5.505123e+06 + 63 3 S 10.150254 6.253596 6.985393 -1.846140e-03 1.709950e-03 -7.932146e-05 1.198551e+06 -1.182238e+07 -3.991008e+06 + 64 3 S 3.383276 9.577528 4.254315 4.848540e-04 -5.663084e-03 8.298901e-04 -4.839333e+06 5.214762e+06 6.558963e+06 + 65 3 S 14.127838 7.659821 2.181156 5.866736e-03 -1.921404e-03 2.758890e-03 -9.923754e+06 -2.830860e+04 -2.074904e+06 + 66 3 S -0.942471 8.219774 8.978521 2.886210e-03 3.550418e-03 2.082841e-03 -9.789180e+06 3.946881e+06 8.075972e+06 + 67 3 S 10.928977 8.578513 1.001792 -1.987197e-03 9.936189e-04 5.716086e-03 3.533982e+06 7.352301e+06 5.732071e+06 + 68 3 S 2.055533 7.376608 10.396730 -3.364882e-03 2.199001e-03 -4.208417e-03 -2.128653e+07 9.666823e+06 5.662292e+06 + 69 3 S 11.287318 9.232066 5.213421 3.568820e-03 -3.793242e-03 -6.031724e-03 4.041116e+05 8.058771e+06 6.426462e+06 + 70 3 S 1.776323 6.602435 5.983511 3.020567e-03 -1.755244e-03 5.534802e-03 -2.878217e+06 -1.491512e+07 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0.0291756 4.08866 1.72504 0.655148 +1453 1 O 6.68734 8.72721 1.66018 0.00102014 0.0100527 -0.00140701 1.96081 -2.90709 -5.28808 +1454 2 H 6.82808 7.95323 2.27717 0.00387862 -0.000435695 -0.0148146 -1.0219 3.06115 2.8597 +1455 2 H 7.48197 9.3327 1.69851 0.0098968 -0.000668596 -0.00964382 -3.18978 3.08735 0.654414 +1456 1 O 16.6548 13.8893 20.477 -0.00356652 -0.00489764 0.00106359 -10.0763 0.640628 -6.99266 +1457 2 H 16.5718 13.0322 19.969 0.0037282 -0.00912411 0.00658369 5.04869 -3.76762 5.5184 +1458 2 H 15.7931 14.0839 20.9451 -0.00649039 -0.00744346 -0.00276837 -0.843738 -4.15897 0.801765 +1459 1 O 20.7884 14.0456 16.6487 0.00145413 -0.00438653 -0.00194524 -2.66267 12.43 8.0171 +1460 2 H 20.3167 13.9999 17.5291 -0.00551448 -0.00488126 -0.00543242 4.93555 -7.95298 2.62705 +1461 2 H 21.7197 14.3819 16.7867 0.000261644 -0.00339844 0.00539819 0.184112 0.336431 -1.63971 +1462 1 O 13.9513 8.69963 1.66486 -0.0017366 0.000475609 -0.00421623 -4.68013 5.37969 -14.7167 +1463 2 H 14.1882 9.38129 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-0.00907991 -0.00665167 -0.39525 -0.735714 -0.109827 +1485 2 H 10.7306 8.79561 23.4523 0.00232919 -0.000376782 -0.0057273 0.516679 -0.513644 0.126959 +1486 1 O 20.9493 22.0399 21.7376 0.00341225 0.00145789 0.00259409 -10.0906 -6.70237 -10.5066 +1487 2 H 20.3354 21.4205 22.2264 0.00406791 -0.00594603 -0.00550918 3.77759 -5.10576 -1.62163 +1488 2 H 20.5437 22.285 20.8572 0.00662098 0.00639591 0.00222399 -1.80311 -2.93516 -0.747731 +1489 1 O 4.13771 21.5822 18.9447 0.0040278 -0.00208694 -0.000598478 -2.72926 -8.60205 4.25188 +1490 2 H 4.30175 20.7276 18.4524 -0.0300039 -0.0123858 0.00546251 -0.972237 3.39223 -0.493963 +1491 2 H 4.2357 21.4249 19.9272 -0.00499876 0.000435889 0.000941719 0.126155 -0.402897 0.0572668 +1492 1 O 1.90857 24.7342 0.345072 0.00194563 -0.0022358 0.00605106 -3.90864 -0.195373 -1.61921 +1493 2 H 2.44523 0.0858788 1.14439 0.0150502 0.0107068 -0.00685206 3.08582 1.51621 -4.36059 +1494 2 H 1.02842 0.290394 0.359397 0.00406444 0.00206821 0.0100186 -2.86527 -5.23687 6.05839 +1495 1 O 12.2621 16.57 15.6767 -0.00491402 0.00531791 -0.000681502 1.10249 -5.91386 -1.735 +1496 2 H 12.1473 16.9254 14.7493 0.00365081 0.00806976 -0.000933941 0.402846 3.79181 1.63857 +1497 2 H 12.7447 17.2448 16.2348 0.0176429 -0.0089374 -0.00248996 -6.43289 -2.45862 4.96631 +1498 1 O 3.7779 16.7859 18.6669 -0.000366694 -3.902e-05 0.00598862 5.27124 14.1687 -14.2289 +1499 2 H 3.30527 17.6409 18.8795 0.00780948 0.00553957 0.00283214 0.927644 -0.144074 3.44802 +1500 2 H 4.60323 16.9838 18.1385 -0.00866113 -0.0115259 -0.0116825 -3.37486 2.34276 -3.83332 +1501 1 O 10.8473 4.44816 16.0718 -0.00121388 0.00328622 0.00134847 4.64557 -0.357182 -12.5971 +1502 2 H 10.3224 3.79852 16.6214 0.0109809 -0.00264028 0.00642924 -2.33607 8.48888 5.84717 +1503 2 H 10.22 5.03407 15.5591 -0.012672 -0.000787925 0.0102561 3.08464 7.4102 5.33849 +1504 1 O 9.60982 18.5989 19.1918 -0.00241507 -0.000785143 0.00378791 -2.64062 -2.25097 5.28198 +1505 2 H 10.4608 18.0746 19.212 0.0077643 0.0146766 -0.0125484 -0.231165 2.55282 1.14842 +1506 2 H 8.83238 17.9712 19.1584 0.00941099 -0.0146759 -0.0172955 1.18547 1.17004 -0.238765 +1507 1 O 18.0684 8.51659 0.115078 -0.00464583 -0.00238267 0.000745258 2.68052 1.57745 -5.00006 +1508 2 H 17.2002 8.02107 0.125041 -0.0251087 0.0328232 -0.00383083 6.16239 -2.20867 2.66058 +1509 2 H 18.1818 8.97251 24.1503 0.0123648 0.00422441 0.00606518 -5.79546 3.18129 1.48215 +1510 1 O 20.0402 14.1773 24.0078 0.00384853 -0.00435709 -0.00448149 -0.755684 -4.63115 -8.66358 +1511 2 H 20.6496 13.4992 24.4181 -0.00708023 -0.0182203 -0.0105551 -0.724634 4.0599 5.63564 +1512 2 H 20.5455 14.7141 23.3325 0.00840054 -0.0177745 -0.0121007 1.97669 2.38634 3.99879 +1513 1 O 23.2912 23.8428 15.3394 -0.00410218 0.00609113 -0.00532117 -2.27319 -2.07856 4.28213 +1514 2 H 23.869 24.6536 15.249 -0.0203618 0.020273 0.0156469 -4.95652 0.685244 0.779758 +1515 2 H 23.0091 23.7391 16.2929 0.00251079 -0.0274463 -0.00675928 -0.344012 1.15357 -2.58992 +1516 1 O 12.0168 21.2419 20.8902 -0.00749588 0.00108501 0.00389806 5.91023 -1.64873 -4.14514 +1517 2 H 12.6492 20.4721 20.8061 -0.0307149 -0.0176494 -0.00223551 1.89588 4.29237 -2.64701 +1518 2 H 12.0507 21.7934 20.057 0.022747 0.0170559 0.0154613 3.42163 1.00037 4.34511 +1519 1 O 24.0657 0.393616 3.54949 0.00702774 0.00639857 -0.00727496 6.44072 -1.88622 6.02194 +1520 2 H 23.4956 1.04069 3.04369 -0.0162688 -0.00256721 0.00709294 -1.48716 -4.1045 1.33423 +1521 2 H 23.95 24.3952 3.16644 0.00979119 0.00385302 -0.00260985 0.070736 -2.10464 5.41745 +1522 1 O 11.2272 16.8095 0.521518 -0.00168452 -0.00591759 -0.00013618 3.38881 -0.26759 0.0428402 +1523 2 H 10.6205 17.3361 1.1166 0.016858 -0.00992656 0.0226904 0.724669 -4.152 0.643377 +1524 2 H 12.0672 17.3271 0.360057 0.00600811 -0.0175167 0.00122816 -1.57251 1.42676 -1.84772 +1525 1 O 1.91396 22.8313 18.2901 -0.00341475 0.00857513 0.00229718 -11.8214 1.47574 0.309989 +1526 2 H 1.9102 23.7064 18.7736 0.00219893 0.00372102 0.0116042 0.741632 0.0410664 -0.544775 +1527 2 H 2.72494 22.309 18.5528 -0.0170907 -0.00808218 0.0123359 -0.0863396 1.12607 -5.08623 +1528 1 O 19.5976 16.1291 1.09405 0.00547416 -0.00842104 0.00294343 2.03245 3.93793 -11.5712 +1529 2 H 19.9327 15.5123 1.80601 0.00752368 -0.0107051 0.000334679 0.433487 7.72105 5.55687 +1530 2 H 19.5157 15.6295 0.231917 0.0259497 -1.45806e-05 -0.00416197 0.975531 -7.20939 5.01189 +1531 1 O 19.93 0.932714 22.0089 0.00448143 0.00430748 0.00235264 -9.62036 3.10901 -0.281868 +1532 2 H 20.5444 0.254899 22.4122 -0.00873896 -0.014128 -0.00786129 2.26073 4.58426 -0.670174 +1533 2 H 20.1571 1.05536 21.043 -0.00670118 -0.000962513 -0.00118988 -1.08221 5.00322 0.877379 +1534 1 O 17.8799 16.9327 20.5885 -0.000152313 0.00450927 -0.00452492 1.0653 -2.70798 7.51866 +1535 2 H 18.1316 16.3897 21.3894 -0.00861302 -0.000919384 -0.00526076 -0.687358 -1.79402 -0.673704 +1536 2 H 17.7921 16.3329 19.7935 -0.0270976 0.00462248 -0.00190061 -3.50938 3.51604 0.289464 +ITEM: TIMESTEP +50069 +ITEM: NUMBER OF ATOMS +1536 +ITEM: BOX BOUNDS pp pp pp +-0.0386868 24.8731 +-0.0386868 24.8731 +-0.0386868 24.8731 +ITEM: ATOMS id type element x y z vx vy vz fx fy fz +1 1 O 17.2842 23.1075 20.989 0.00267508 -0.00135759 0.00369859 7.15821 4.08774 -1.66438 +2 2 H 18.1731 23.4183 20.6529 0.0081235 0.00226469 0.020752 0.632748 -2.28927 0.372907 +3 2 H 17.3809 22.7722 21.9259 -0.011435 -0.013646 0.00102101 -1.69661 6.33216 1.3818 +4 1 O 2.21388 19.1749 19.4141 0.000173125 0.00132608 -0.00261122 -4.55494 -11.0274 0.674811 +5 2 H 2.0471 19.4498 18.4675 -0.00156554 0.00880288 -0.000378828 7.46927 4.71343 0.404307 +6 2 H 2.0368 19.9486 20.0219 0.00565029 -0.00193772 0.00351731 3.88389 -1.62601 2.15203 +7 1 O 4.19783 3.00408 0.960142 -0.000108687 -0.00528297 0.00334155 2.49664 5.3258 0.732248 +8 2 H 3.76946 2.46759 1.68691 0.000884125 0.0134596 0.0181369 0.994662 -4.60518 -4.989 +9 2 H 3.4896 3.4525 0.415309 -0.000848995 -0.0135674 -0.00294663 -0.583252 -1.17824 0.218693 +10 1 O 6.77715 23.0522 24.8203 -0.000527236 -8.72976e-06 -0.0069261 1.97228 17.3335 -0.364164 +11 2 H 7.13375 22.2791 0.432615 -0.0181816 -0.00938949 -0.00837707 -6.72396 -6.22032 -8.00225 +12 2 H 7.48419 23.3873 24.1979 0.0165208 0.0028538 0.0135624 -1.43669 -7.16589 -3.47066 +13 1 O 7.51881 2.58363 4.35479 -0.0052072 0.000880023 -0.000606345 5.38961 -8.7381 -0.647706 +14 2 H 8.44402 2.29157 4.11352 0.00377564 0.00455964 0.0283704 -2.39729 -1.30953 -0.345795 +15 2 H 7.19121 2.04535 5.13097 -0.0246275 0.0045147 -0.00597507 0.812043 -0.00563183 -0.746885 +16 1 O 17.6853 15.0404 22.831 0.00744855 2.24677e-05 -0.00446338 1.56268 -2.33938 -6.02977 +17 2 H 18.5093 14.6171 23.2071 0.0153084 0.0043512 -0.0161639 -0.57641 1.80658 1.93427 +18 2 H 17.3858 14.5289 22.0259 -0.00251457 -0.00287062 0.000783584 2.23457 -2.82856 0.918931 +19 1 O 14.1719 22.5752 22.9837 -0.00547807 -0.00299935 -0.00626876 7.96447 -6.7682 -1.03942 +20 2 H 14.6262 21.8278 23.468 2.38721e-05 -0.0113425 -0.0238288 -0.811514 -1.07206 -1.83336 +21 2 H 14.0227 22.3127 22.0307 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1.14192 20.6026 -0.0137795 -0.0401653 -0.00593863 2.47967 -3.51825 3.37062 +33 2 H 7.96649 1.35334 21.8314 0.0085868 -0.0053871 0.00776605 -0.354799 2.62296 -3.8152 +34 1 O 7.89201 8.83142 6.19815 -0.00548236 0.00233445 -0.00150074 -0.27437 -9.18782 -0.494228 +35 2 H 8.52629 9.5348 5.87803 -0.00179149 -0.000333307 -0.000781277 3.04629 -1.99465 3.05146 +36 2 H 7.38069 9.17686 6.98476 0.00104441 0.00161818 0.0033642 -1.95087 -0.287793 -1.60356 +37 1 O 7.57687 8.99334 23.9732 0.00627321 -0.0053612 0.00619539 -0.576383 -0.0835871 -5.39586 +38 2 H 7.20181 8.70134 24.8528 0.00779638 -0.0123639 0.00480274 -3.53868 6.54897 0.205798 +39 2 H 8.57221 8.90067 23.9881 0.00791171 0.01029 0.0094535 -0.582662 1.62056 5.20911 +40 1 O 17.2292 0.424273 15.5027 -0.00284377 -0.00223648 0.00228832 -6.62156 -1.13635 -0.202213 +41 2 H 17.5098 0.154218 14.5819 -0.00577824 -0.0252908 0.00789598 0.39792 0.470385 1.55748 +42 2 H 18.0166 0.380529 16.1173 -0.00248701 0.00509261 0.0027315 -0.282575 3.37937 -0.130824 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-0.0113128 3.73769 -0.114179 3.85763 +1525 1 O 1.77486 23.0139 18.3413 -0.00406295 0.00510744 8.54398e-06 6.22407 -3.26214 -12.6929 +1526 2 H 2.00366 23.9561 18.5867 8.37051e-05 0.00765337 -0.0142852 1.42261 -1.77044 1.85101 +1527 2 H 2.60502 22.4561 18.3502 -0.00658107 0.00181099 0.00782575 -1.68807 -2.76764 6.48752 +1528 1 O 19.7433 15.9396 1.08845 0.0048719 -0.0012104 -0.00463183 -3.47107 11.0077 -5.52692 +1529 2 H 20.1021 15.8463 2.01739 0.00237752 -0.0130175 -0.00504969 0.832157 -5.11477 -1.7604 +1530 2 H 19.7776 15.0528 0.62722 -0.0252373 -0.0023083 -0.00436293 -2.82124 5.80796 -5.53767 +1531 1 O 19.981 1.14196 21.9953 0.00278111 0.00665543 -0.00306522 2.24788 -3.37352 -11.2674 +1532 2 H 20.6655 0.47397 22.2879 -0.00161239 0.00683906 0.00703548 -2.31976 -1.3788 1.25245 +1533 2 H 19.9371 1.15848 20.9962 -0.00827657 -0.0195297 -0.00283239 -0.232505 -2.23778 1.26025 +1534 1 O 17.8071 16.9633 20.4948 -0.00340375 -0.002424 0.000298281 2.94031 -7.73395 7.50857 +1535 2 H 18.0421 16.2955 21.2013 0.00159279 0.00195419 0.00253847 -2.16694 0.441821 1.91097 +1536 2 H 17.3916 16.4927 19.7162 0.00631853 -0.00903 -0.000686459 -1.57505 -0.423507 1.85383 diff --git a/getopt.c b/getopt.c new file mode 100644 index 0000000..1cf9a46 --- /dev/null +++ b/getopt.c @@ -0,0 +1,118 @@ +#include "dump2analysis.h" + +int* GetIDS(char* str){ + int i, len; + int p = 0; + char *tok=NULL; + int *d; + + for (i=0; str[i] != '\0'; i++) if (str[i] == ',') p++; + if (i == 0) { + d = malloc(sizeof(int) * 1); + d[0] = 0; + } + else{ + d = malloc(sizeof(int) * (p+2)); + tok = strtok(str, ","); + d[0] = p + 2; + d[1] = atoi(tok); + for (i=2; imode, optarg); break; + + case 'a': strcpy(Aid, optarg); break; + case 'b': strcpy(Bid, optarg); break; + case 'c': strcpy(Cid, optarg); break; + + case 's': arg->Atype = atoi(optarg); break; + case 't': arg->Btype = atoi(optarg); break; + case 'u': arg->Ctype = atoi(optarg); break; + + case 'x': strcpy(arg->Aelem, optarg); break; + case 'y': strcpy(arg->Belem, optarg); break; + case 'z': strcpy(arg->Celem, optarg); break; + + case 'o': strcpy(arg->outfile, optarg); break; + case 'i': strcpy(arg->infile, optarg); break; + case '?': + Error(); + } + } + arg->Aid = GetIDS(Aid); + arg->Bid = GetIDS(Bid); + arg->Cid = GetIDS(Cid); + ArgCheck(arg); + return 1; +} diff --git a/gr.c b/gr.c new file mode 100644 index 0000000..2a79f10 --- /dev/null +++ b/gr.c @@ -0,0 +1,164 @@ +#include "dump2analysis.h" +/* DOCUMENT */ +/* -m gr */ +/* lammpstrjから2原子間の動径分布関数を計算する */ +/* またカットオフ距離内の平均結合距離を求める */ +/* A原子(-a, -x, -s)とB原子(-c, -z, -u)を指定する。 */ +/* --rmaxは動径分布関数を計算する最大距離 default:10.005 */ +/* --rminは動径分布関数を計算する最小距離 default:0.01 */ +/* --drは動径分布関数を計算する刻み距離 default:0.01 */ +/* --rcutは結合距離を計算するカットオフ default:2.3 */ + +void ErrorGr(){ + printf("Required arguments atoms A and atoms B\n"); + printf("(-a, -x, -s) atom A\n"); + printf("(-b, -y, -t) atom B\n"); + printf("------------------------------------------------------------\n"); + printf("Optional arguments for Gr analysis:\n"); + printf("--dr distance step for g(r) [0.01]\n"); + printf("--rmax maximum distance for g(r) [10.005]\n"); + printf("--rmin minimum distance for g(r) [0.005]\n"); + printf("--rcut cut-off for alculation of mean distance [2.3]\n"); + printf("------------------------------------------------------------\n"); + printf("Example:\n"); + printf("dump2analysis -m gr -x Si -y O -i hoge.lammpstrj -o hoge.gr\n"); + exit(0); +} + +void OutputGr(PARAM *p, double *gr, double *cn, ATOMS *a, ATOMS *b, + double ave, double std, int pairs){ + int i, RDATA; + double rp, rcn=0; + FILE *fp; + + RDATA = floor((RMAX-RMIN)/DR); + fp = fopen(p->outfile, "w"); + fprintf(fp, "# Total step: %d\n", p->steps); + /* fprintf(fp, "# atom-A:"); */ + /* for(i=0; iatoms; i++) */ + /* fprintf(fp, " %s(%d)", a->elem[i], a->id[i]); */ + /* fprintf(fp, "\n"); */ + /* fprintf(fp, "# atom-B:"); */ + /* for(i=0; iatoms; i++) */ + /* fprintf(fp, " %s(%d)", b->elem[i], b->id[i]); */ + /* fprintf(fp, "\n"); */ + fprintf(fp, "# (Rmin, Rmax, dr)=(%g, %g, %g)\n", RMIN, RMAX, DR); + fprintf(fp, "# RDATA=%d\n", RDATA); + fprintf(fp, "\n"); + fprintf(fp, "# Total pairs: %d\n", pairs); + fprintf(fp, "# Rcut : %lf\n", RCUT); + fprintf(fp, "# distance: %lf +/- %lf\n", ave, std); + + fprintf(fp, "# %10s %12s %12s\n", "r", "g(r)", "cn(r)"); + fprintf(fp, "%12g %12g %12g\n", 0.0, 0.0, 0.0); + for(i=0; isteps); + fprintf(fp, "%12g ", rcn/(double)p->steps); + fprintf(fp, "\n"); + } + fclose(fp); +} + +void EstimateGr(PARAM *param){ + FILE *f; + HEAD head; + int i, j, k, l, p, s, RDATA; + double *gr, *cn, *cr; + double volume, bunbo, sflag = 0.0; + double xa, ya, za, xb, yb, zb, xp, yp, zp, r; + double ave = 0.0, std = 0.0, *d = NULL; + int rp, pairs=0; + ATOMS a, b; + + if (ArgCheckInputOutput(param) != 0) ErrorGr(); + SetAtomsSteps(param); + if (CheckArgAtomSelect(param) != 3) ErrorGr(); + + + Allocate(&a, param->atoms); + Allocate(&b, param->atoms); + f = fopen(param->infile, "r"); + RDATA = floor((RMAX-RMIN)/DR); + gr = malloc(sizeof(double)*RDATA); + cn = malloc(sizeof(double)*RDATA); + cr = malloc(sizeof(double)*RDATA); + + /* grの計算 */ + for (i=0; isteps; s++){ + if (s%10 == 0) { + printf("Calculating Gr step: %d\r", s); + fflush(stdout); + } + /* 初期化 */ + for (i=0; iatoms); + Deallocate(&b, param->atoms); + /* 平均値の計算 */ + for (i=0; ielem[i]); + /* free(a->elem); */ + free(a->id); + free(a->type); + free(a->x); + free(a->y); + free(a->z); + free(a->vx); + free(a->vy); + free(a->vz); + free(a->fx); + free(a->fy); + free(a->fz); +} + +void Allocate(ATOMS *a, int n){ + int i; + + a->atoms = n; + a->elem = malloc(sizeof(char*) * n); + for (i=0; ielem[i] = malloc(sizeof(char) * 8); + a->id = malloc(sizeof(int) * n); + a->type = malloc(sizeof(int) * n); + a->x = malloc(sizeof(double) * n); + a->y = malloc(sizeof(double) * n); + a->z = malloc(sizeof(double) * n); + a->vx = malloc(sizeof(double) * n); + a->vy = malloc(sizeof(double) * n); + a->vz = malloc(sizeof(double) * n); + a->fx = malloc(sizeof(double) * n); + a->fy = malloc(sizeof(double) * n); + a->fz = malloc(sizeof(double) * n); + for (i=0; iid[i] = 0; + a->type[i] = 0; + a->x[i] = 0.0; + a->y[i] = 0.0; + a->z[i] = 0.0; + a->vx[i] = 0.0; + a->vy[i] = 0.0; + a->vz[i] = 0.0; + a->fx[i] = 0.0; + a->fy[i] = 0.0; + a->fz[i] = 0.0; + strcpy(a->elem[i], ""); + } + +} diff --git a/msd.c b/msd.c new file mode 100644 index 0000000..4259245 --- /dev/null +++ b/msd.c @@ -0,0 +1,176 @@ +#include "dump2analysis.h" +/* DOCUMENT */ +/* -m msd */ +/* lammpstrjから指定した原子の平均二乗変位(MSD)を時間シフトしながら計算する */ +/* 原子タイプで指定しても最初のステップのidで原子を選択する */ +/* --shfitと--tauを小さくすればMSDの統計が稼げる。ただしシフトが小さすぎるMSDが変化する。 */ +/* --shiftでMSDが変わらないようパラメータを調整する。 */ +/* 教科書Pを参照 */ +/* A原子(-a, -x, -s)を指定する。 */ +/* --shiftはMSDを計算する時にシフトさせるステップ default:1 */ +/* --tauはMSDを計算する時間ステップ範囲。-1でMDの全ステップでMSDを計算する default:-1 */ +/* --dtはMDの時間ステップでの時間(fs単位) default:1.0 */ + +void ErrorMSD(){ + printf("Required arguments atoms A\n"); + printf("(-a, -x, -s) atom A\n"); + printf("------------------------------------------------------------\n"); + printf("Optional arguments for MSD analysis:\n"); + printf("--shift time shift for MSD [1]\n"); + printf("--tau time period for MSD (-1: all steps [-1]\n"); + printf("--dt time period for one step (fs) [1.0]\n"); + printf("------------------------------------------------------------\n"); + printf("Example:\n"); + printf("dump2analysis -m msd -x Li --dt 1.2 --tau 2500 --shift 100 -i hoge.lammpstrj -o hoge.msd\n"); + exit(0); +} + +void OutputMSD(PARAM *p, double **msd, ATOMS *a, int step){ + int i; + double t; + FILE *f; + + f = fopen(p->outfile, "w"); + fprintf(f, "# Atomic list: "); + for (i=0; iatoms; i++) fprintf(f, "%s(%d) ", a->elem[i], a->id[i]); + fprintf(f, "\n"); + fprintf(f, "# TAU: %d\n", TAU); + fprintf(f, "# TAU_SHIFT: %d\n", TAU_SHIFT); + fprintf(f, "# total TAU step: %d\n", step); + fprintf(f, "# atoms: %d\n", a->atoms); + fprintf(f, "# %12s ", "time/fs"); + fprintf(f, "%14s ", "msd/Ang.2"); + fprintf(f, "%14s ", "a/Ang.2"); + fprintf(f, "%14s ", "b/Ang.2"); + fprintf(f, "%14s ", "c/Ang.2"); + fprintf(f, "\n"); + for (i=0; iAid[0]-1); + head = malloc(sizeof(HEAD) * param->steps); + f = fopen(param->infile, "r"); + + /* -1の場合は全ステップでMSDを計算する */ + if (TAU == -1) { + TAU = param->steps; + TAU_SHIFT = param->steps; + } + + /* steps * atoms * (x, y, z)のメモリ取得 */ + xx = malloc(sizeof(double*) * param->steps); + yy = malloc(sizeof(double*) * param->steps); + zz = malloc(sizeof(double*) * param->steps); + for(i=0; isteps; i++){ + xx[i] = malloc(sizeof(double) * a.atoms); + yy[i] = malloc(sizeof(double) * a.atoms); + zz[i] = malloc(sizeof(double) * a.atoms); + } + + /* 分率座標のデータを全ステップで取得する */ + printf("Loading data...\n"); + fflush(stdout); + for (i=0; isteps; i++){ + GetData(f, param, &head[i], &a, NULL, NULL); + /* xx, yy, zzは分率座標 */ + for (j=0; jsteps, a.atoms, xx, yy, zz); + + /* msdの計算 r, a, b, c*/ + /* メモリ確保と初期化 */ + msd = malloc(sizeof(double*) * 4); + for(i=0; i<4; i++) msd[i] = malloc(sizeof(double) * TAU); + for (k=0; k<4; k++) + for (i=0; isteps; p=p+TAU_SHIFT){ + printf("MSD step range: from %d to %d\n", p, p+TAU); + fflush(stdout); + for (i=0; isteps; i++){ + free(xx[i]); + free(yy[i]); + free(zz[i]); + } + free(xx); + free(yy); + free(zz); + for(i=0; i<4; i++) free(msd[i]); + free(msd); +} diff --git a/read_lammpstrj.c b/read_lammpstrj.c new file mode 100644 index 0000000..b6f4e4b --- /dev/null +++ b/read_lammpstrj.c @@ -0,0 +1,326 @@ +#include "dump2analysis.h" + +int GetHeader(FILE *fp, HEAD *head){ + int chk; + char buf[1024]; + double xlo = 0.0, xhi = 0.0, lx; + double ylo = 0.0, yhi = 0.0, ly; + double lz; + + /* ITEM: TIMESTEP */ + if (fgets(buf, sizeof(buf), fp)==NULL) return -1; + if (fgets(buf, sizeof(buf), fp)==NULL) return -1; + sscanf(buf, "%d", &head->step); + /* ITEM: NUMBER OF ATOMS */ + fgets(buf, sizeof(buf), fp); + fgets(buf, sizeof(buf), fp); + sscanf(buf, "%d", &head->atoms); + /* ITEM: BOX BOUNDS xy xz yz pp pp pp */ + fgets(buf, sizeof(buf), fp); + fgets(buf, sizeof(buf), fp); + chk = sscanf(buf, "%lf %lf %lf",&head->x_low, &head->x_hi, &head->xy); + if (chk == 2) { + head->A[0][0] = head->x_hi - head->x_low; + head->A[0][1] = 0.0; + head->A[0][2] = 0.0; + head->a = head->x_hi - head->x_low; + } + fgets(buf, sizeof(buf), fp); + chk = sscanf(buf, "%lf %lf %lf",&head->y_low, &head->y_hi, &head->xz); + if (chk == 2) { + head->A[1][0] = 0.0; + head->A[1][1] = head->y_hi - head->y_low ; + head->A[1][2] = 0.0; + head->b = head->y_hi - head->y_low; + } + fgets(buf, sizeof(buf), fp); + chk = sscanf(buf, "%lf %lf %lf", &head->z_low, &head->z_hi, &head->yz); + if (chk == 2) { + head->A[2][0] = 0.0; + head->A[2][1] = 0.0; + head->A[2][2] = head->z_hi - head->z_low ; + head->c = head->z_hi - head->z_low; + } + /* ITEM: ATOMS id element x y z vx vy vz fx fy fz */ + fgets(buf, sizeof(buf), fp); + if (chk == 3){ /* triclinic */ + /* x */ + if (xlo > head->xy) xlo = head->xy; + if (xlo > head->xz) xlo = head->xz; + if (xlo > (head->xy+head->xz)) xlo = head->xy+head->xz; + if (xhi < head->xy) xhi = head->xy; + if (xhi < head->xz) xhi = head->xz; + if (xhi < (head->xy+head->xz)) xhi = head->xy+head->xz; + xlo = head->x_low - xlo; + xhi = head->x_hi - xhi; + lx = xhi - xlo; + head->a = lx; + /* y */ + if (ylo > head->yz) ylo = head->yz; + if (yhi < head->yz) yhi = head->yz; + ylo = head->y_low - ylo; + yhi = head->y_hi - yhi; + ly = yhi - ylo; + head->b = sqrt(ly*ly + head->xy*head->xy); + /* z */ + lz = head->z_hi - head->z_low; + head->c = sqrt(lz*lz + head->xz*head->xz + head->yz*head->yz ); + /* angle */ + head->alpha = acos((head->yz*ly+head->xy*head->xz)/ + (head->b*head->c)); + head->beta = acos(head->xz/head->c); + head->gamma = acos(head->xy/head->b); + head->A[0][0] = head->a; + head->A[0][1] = 0; + head->A[0][2] = 0; + head->A[1][0] = head->b*cos(head->gamma); + head->A[1][1] = head->b*sin(head->gamma); + head->A[1][2] = 0; + head->A[2][0] = head->c*cos(head->beta); + head->A[2][1] = head->c*( + cos(head->alpha)-cos(head->beta)*cos(head->gamma) + )/sin(head->gamma); + head->A[2][2] = head->c*sqrt( + 1+2*cos(head->alpha)*cos(head->beta)*cos(head->gamma) + - cos(head->alpha)*cos(head->alpha) + - cos(head->beta)*cos(head->beta) + - cos(head->gamma)*cos(head->gamma) + ) /sin(head->gamma); + } + else{ /* 直行系 */ + head->alpha = M_PI*0.5; + head->beta = M_PI*0.5; + head->gamma = M_PI*0.5; + } + /* 逆行列の計算 */ + double det_A; + det_A = head->A[0][0]*head->A[1][1]*head->A[2][2]; + head->B[0][0] = (head->A[1][1]*head->A[2][2] - head->A[1][2]*head->A[2][1])/det_A; + head->B[1][0] = (head->A[1][2]*head->A[2][0] - head->A[1][0]*head->A[2][2])/det_A; + head->B[2][0] = (head->A[1][0]*head->A[2][1] - head->A[1][1]*head->A[2][0])/det_A; + head->B[0][1] = 0.0; + head->B[1][1] = (head->A[0][0]*head->A[2][2] - head->A[0][2]*head->A[2][0])/det_A; + head->B[2][1] = (head->A[0][1]*head->A[2][0] - head->A[0][0]*head->A[2][1])/det_A; + head->B[0][2] = 0.0; + head->B[1][2] = 0.0; + head->B[2][2] = (head->A[0][0]*head->A[1][1] - head->A[0][1]*head->A[1][0])/det_A; + return 1; +} + +void SetData(HEAD *head, ATOMS *a, ATOMS *b){ + double x, y, z; + + x = b->x[0]; + y = b->y[0]; + z = b->z[0]; + + strcpy(a->elem[a->atoms], b->elem[0]); + a->id[a->atoms] = b->id[0]; + a->type[a->atoms] = b->type[0]; + /* 絶対座標を分率座標へ */ + a->x[a->atoms] = x*head->B[0][0] + y*head->B[1][0] + z*head->B[2][0]; + a->y[a->atoms] = x*head->B[0][1] + y*head->B[1][1] + z*head->B[2][1]; + a->z[a->atoms] = x*head->B[0][2] + y*head->B[1][2] + z*head->B[2][2]; + a->x[a->atoms] = a->x[a->atoms] - floor(a->x[a->atoms]); + a->y[a->atoms] = a->y[a->atoms] - floor(a->y[a->atoms]); + a->z[a->atoms] = a->z[a->atoms] - floor(a->z[a->atoms]); + a->vx[a->atoms] = b->vx[0]; + a->vy[a->atoms] = b->vy[0]; + a->vz[a->atoms] = b->vz[0]; + a->fx[a->atoms] = b->fx[0]; + a->fy[a->atoms] = b->fy[0]; + a->fz[a->atoms] = b->fz[0]; + a->atoms++; +} + +void GetAllData(FILE *f, PARAM* p, HEAD *head, ATOMS *a){ + int i; + char buf[1024]; + ATOMS l; + Allocate(&l, 1); + + GetHeader(f, head); + a->atoms = 0; + for(i=0; iatoms; i++){ + fgets(buf, sizeof(buf), f); + sscanf(buf, "%d %d %s %lf %lf %lf %lf %lf %lf %lf %lf %lf", + &l.id[0], &l.type[0], l.elem[0], + &l.x[0], &l.y[0], &l.z[0], + &l.vx[0], &l.vy[0], &l.vz[0], + &l.fx[0], &l.fy[0], &l.fz[0] + ); + SetData(head, a, &l); + } + head->atoms = p->atoms; +} + +void GetData(FILE *f, PARAM* p, HEAD *head, ATOMS *a, ATOMS *b, ATOMS *c){ + int i, j; + char buf[1024]; + ATOMS l; + Allocate(&l, 1); + + if (a != NULL) a->atoms = 0; + if (b != NULL) b->atoms = 0; + if (c != NULL) c->atoms = 0; + GetHeader(f, head); + for(i=0; iatoms; i++){ + fgets(buf, sizeof(buf), f); + sscanf(buf, "%d %d %s %lf %lf %lf %lf %lf %lf %lf %lf %lf", + &l.id[0], &l.type[0], l.elem[0], + &l.x[0], &l.y[0], &l.z[0], + &l.vx[0], &l.vy[0], &l.vz[0], + &l.fx[0], &l.fy[0], &l.fz[0] + ); + /* idで選択 */ + for (j=1; jAid[0]; j++) + if (l.id[0] == p->Aid[j]) SetData(head, a, &l); + /* 元素名で選択 */ + if (strcmp(p->Aelem, l.elem[0]) == 0) SetData(head, a, &l); + /* 元素タイプ番号で選択 */ + if (p->Atype == l.type[0]) SetData(head, a, &l); + + if (b == NULL) continue; + /* idで選択 */ + for (j=1; jBid[0]; j++) + if (l.id[0] == p->Bid[j]) SetData(head, b, &l); + /* 元素名で選択 */ + if (strcmp(p->Belem, l.elem[0]) == 0) SetData(head, b, &l); + /* 元素タイプ番号で選択 */ + if (p->Btype == l.type[0]) SetData(head, b, &l); + + if (c == NULL) continue; + /* idで選択 */ + for (j=1; jCid[0]; j++) + if (l.id[0] == p->Cid[j]) SetData(head, c, &l); + /* 元素名で選択 */ + if (strcmp(p->Celem, l.elem[0]) == 0) SetData(head, c, &l); + /* 元素タイプ番号で選択 */ + if (p->Ctype == l.type[0]) SetData(head, c, &l); + } +} + +void GetOneStepData(FILE *f, HEAD *head, ATOMS *a){ + int i; + double x, y, z; + char buf[1024]; + + GetHeader(f, head); + for(i=0; iatoms; i++){ + fgets(buf, sizeof(buf), f); + sscanf(buf, "%d %d %s %lf %lf %lf %lf %lf %lf %lf %lf %lf", + &a->id[i], &a->type[i], a->elem[i], + &x, &y, &z, + &a->vx[i], &a->vy[i], &a->vz[i], + &a->fx[i], &a->fy[i], &a->fz[i]); + /* 絶対座標を分率座標へ 2017-12-27に修正 */ + a->x[i] = x*head->B[0][0] + y*head->B[1][0] + z*head->B[2][0]; + a->y[i] = x*head->B[0][1] + y*head->B[1][1] + z*head->B[2][1]; + a->z[i] = x*head->B[0][2] + y*head->B[1][2] + z*head->B[2][2]; + a->x[i] = a->x[i] - floor(a->x[i]); + a->y[i] = a->y[i] - floor(a->y[i]); + a->z[i] = a->z[i] - floor(a->z[i]); + } +} + +void SetIDfromElemTtype(PARAM *param){ + int i, j; + ATOMS a; + FILE *f; + HEAD head; + + /* 構造体のメモリ確保 */ + Allocate(&a, param->atoms); + /* ファイルオープン */ + f = fopen(param->infile, "r"); + GetOneStepData(f, &head, &a); + /* 元素名で指定した場合はidに変換 */ + if (strcmp(param->Aelem, "") != 0){ + j = 0; + for (i=0; iAelem) == 0){ + param->Aid = realloc(param->Aid, sizeof(int) * (j + 2)); + param->Aid[j+1] = a.id[i]; + j++; + } + } + param->Atype = -1; + strcpy(param->Aelem, ""); + param->Aid[0] = j+1; + } + + /* 元素タイプで指定した場合はidに変換 */ + if (param->Atype != -1){ + j = 0; + for (i=0; iAtype == a.type[i]){ + param->Aid = realloc(param->Aid, sizeof(int) * (j + 2)); + param->Aid[j+1] = a.id[i]; + j++; + } + } + param->Atype = -1; + strcpy(param->Aelem, ""); + param->Aid[0] = j+1; + } + fclose(f); +} + +int* SetIDfromMolecules(int *Aid, int n){ + int i, j; + int *tmp; + int atoms; + + /* 指定原子から連番で原子の数(n)だけ選択原子を増やす */ + atoms = (Aid[0]-1) * n; + tmp = malloc(sizeof(int) * atoms + 1); + tmp[0] = atoms + 1; + for (i=1; ioutfile, "w"); + fprintf(f, "# %22s ", "time/s"); + fprintf(f, "%24s ", "C(t)"); + fprintf(f, "%24s ", "sum(C(t)*dt)/s"); + fprintf(f, "\n"); + for (i=0; ioutfile); + fclose(f); + +} + +void EstimateRotationCorr(PARAM *param){ + int i, j, p, step_counter=0; + int matoms; + FILE *f; + ATOMS a; + HEAD head; + double **vx, **vy, **vz; /* 水分子のベクトル */ + double vvx, vvy, vvz; + double xa, ya, za; + double *rcor; + double vv, ab, norm_a, norm_b, cos2_theta; + + if (ArgCheckInputOutput(param) != 0) ErrorRotationCorr(); + SetAtomsSteps(param); + if (CheckArgAtomSelect(param) != 1) ErrorRotationCorr(); + + /* 選択元素がステップで変わるとおかしくなるので元素選択は全てid */ + SetIDfromElemTtype(param); + param->Aid = SetIDfromMolecules(param->Aid, 3); + Allocate(&a, param->Aid[0] - 1); + + /* -1の場合は全ステップで計算する */ + if (TAU == -1) { + TAU = param->steps; + TAU_SHIFT = param->steps; + } + + /* 全ステップの水のベクトルを取得 */ + matoms = a.atoms/3; + f = fopen(param->infile, "r"); + vx = malloc(sizeof(double*) * param->steps); + vy = malloc(sizeof(double*) * param->steps); + vz = malloc(sizeof(double*) * param->steps); + for (i=0; isteps; i++){ + vx[i] = malloc(sizeof(double)*matoms); + vy[i] = malloc(sizeof(double)*matoms); + vz[i] = malloc(sizeof(double)*matoms); + } + for (i=0; isteps; i++){ + for (j=0; jsteps; i++){ + GetData(f, param, &head, &a, NULL, NULL); + for (j=0; jsteps; p=p+TAU_SHIFT){ + printf("Rotation correlation step ranging from %d to %d\n", p, p+TAU); + for (i=0; ioutfile, "w"); + fclose(fp); + +} + +void EstimateTemplate(PARAM *param){ + FILE *f; + HEAD head; + ATOMS a, b, c; /* bが中心元素 */ + int i, j, k; + int s; + + if (ArgCheckInputOutput(param) != 0) ErrorTemplate(); + SetAtomsSteps(param); + if (CheckArgAtomSelect(param) != 7) ErrorTemplate(); + + Allocate(&a, param->atoms); + Allocate(&b, param->atoms); + Allocate(&c, param->atoms); + f = fopen(param->infile, "r"); + + /* 距離の計算 */ + for (s=0; ssteps; s++){ + if (s%10 == 0) printf("Calculating angle step: %d...\n", s); + /* 原子の選択 */ + GetData(f, param, &head, &a, &b, &c); + for(i=0; ioutfile, "w"); + fclose(f); + +} + +void EstimateTemplateMSD(PARAM *param){ + int i, j, p, step_counter=0; + FILE *f; + HEAD head; + ATOMS a; + + if (ArgCheckInputOutput(param) != 0) ErrorTemplateMSD(); + SetAtomsSteps(param); + if (CheckArgAtomSelect(param) != 1) ErrorTemplateMSD(); + + /* 選択元素が変わるとおかしくなるので元素選択は全てid */ + SetIDfromElemTtype(param); + Allocate(&a, param->Aid[0]-1); + f = fopen(param->infile, "r"); + + /* -1の場合は全ステップでMSDを計算する */ + if (TAU == -1) { + TAU = param->steps; + TAU_SHIFT = param->steps; + } + + /* 分率座標のデータを全ステップで取得する */ + printf("Loading data...\n"); + for (i=0; isteps; i++){ + GetData(f, param, &head, &a, NULL, NULL); + } + + /* msdの計算 r, a, b, c*/ + for (p=0; p+TAU <= param->steps; p=p+TAU_SHIFT){ + printf("TemplateMSD step range: from %d to %d\n", p, p+TAU); + for (i=0; ioutfile, "w"); + fprintf(f, "# step: %d\n", TAU); + fprintf(f, "# time/fs: %lf\n", TAU*DT); + for (i=0; iAid[0]-1); + f = fopen(param->infile, "r"); + + /* メモリー確保 */ + x = malloc(sizeof(double*) * param->steps); + y = malloc(sizeof(double*) * param->steps); + z = malloc(sizeof(double*) * param->steps); + for (i=0; isteps; i++){ + x[i] = malloc(sizeof(double)*a.atoms); + y[i] = malloc(sizeof(double)*a.atoms); + z[i] = malloc(sizeof(double)*a.atoms); + } + head = malloc(sizeof(HEAD) * param->steps); + + /* -1の場合は全ステップのtでvan Hove関数を計算する */ + if (TAU == -1) TAU = param->steps; + if (TAU_SHIFT == -1) TAU_SHIFT = param->steps; + + /* 分率座標のデータを全ステップで取得する */ + printf("Loading data...\n"); + for (i=0; isteps; i++){ + GetData(f, param, &head[i], &a, NULL, NULL); + for (j=0; jsteps, a.atoms, x, y, z); + + + /* 絶対座標に変換 */ + for (i=0; isteps; i++){ + for (j=0; jsteps; p=p+TAU_SHIFT){ + printf("VanHove step range: from %d to %d\r", p, p+TAU); + fflush(stdout); + for (j=0; joutfile, "w"); + fprintf(f, "# %22s ", "time/s"); + fprintf(f, "%24s ", "v(t)v(0) m2/s2"); + fprintf(f, "%24s ", "sum(v(t)v(0))*dt/3 m2/s"); + fprintf(f, "\n"); + for (i=0; ioutfile); + fclose(f); + +} + +void EstimateVelocityCorr(PARAM *param){ + int i, j, p, step_counter=0; + FILE *f; + ATOMS a; + HEAD head; + double **vx, **vy, **vz; + double **vcor; + double vvx, vvy, vvz; + + if (ArgCheckInputOutput(param) != 0) ErrorVelocityCorr(); + SetAtomsSteps(param); + if (CheckArgAtomSelect(param) != 1) ErrorVelocityCorr(); + + /* 選択元素がステップで変わるとおかしくなるので元素選択は全てid */ + SetIDfromElemTtype(param); + Allocate(&a, param->Aid[0]-1); + + /* -1の場合は全ステップで計算する */ + if (TAU == -1) { + TAU = param->steps; + TAU_SHIFT = param->steps; + } + vcor = malloc(sizeof(double*) * 3); + for (i=0; i<3; i++) vcor[i] = malloc(sizeof(double) * TAU); + + for (i=0; i<3; i++) + for (j=0; jsteps); + vy = malloc(sizeof(double*) * param->steps); + vz = malloc(sizeof(double*) * param->steps); + for (i=0; isteps; i++){ + vx[i] = malloc(sizeof(double) * a.atoms); + vy[i] = malloc(sizeof(double) * a.atoms); + vz[i] = malloc(sizeof(double) * a.atoms); + } + f = fopen(param->infile, "r"); + /* 全ステップの速度を読み込み */ + for (i=0; isteps; i++){ + GetData(f, param, &head, &a, NULL, NULL); + for (j=0; jsteps; p=p+TAU_SHIFT){ + printf("Velocity correlation step ranging from %d to %d\n", p, p+TAU); + for (i=0; ioutfile, "w"); + fprintf(f, "# %22s ", "time/s"); + fprintf(f, "%24s ", "v(t)v(0) m2/s2"); + fprintf(f, "%24s ", "sum(v(t)v(0))*dt/3 m2/s"); + fprintf(f, "\n"); + for (i=0; ioutfile); + fclose(f); + +} + +void EstimateVelocityMultiCorr(PARAM *param){ + int i, j, k, p, step_counter=0; + FILE *f; + ATOMS a; + HEAD head; + double **vx, **vy, **vz; + double **vcor; + double vvx, vvy, vvz; + + if (ArgCheckInputOutput(param) != 0) ErrorVelocityMultiCorr(); + SetAtomsSteps(param); + if (CheckArgAtomSelect(param) != 1) ErrorVelocityMultiCorr(); + + /* 選択元素がステップで変わるとおかしくなるので元素選択は全てid */ + SetIDfromElemTtype(param); + Allocate(&a, param->Aid[0]-1); + + /* -1の場合は全ステップで計算する */ + if (TAU == -1) { + TAU = param->steps; + TAU_SHIFT = param->steps; + } + vcor = malloc(sizeof(double*) * 3); + for (i=0; i<3; i++) vcor[i] = malloc(sizeof(double) * TAU); + + for (i=0; i<3; i++) + for (j=0; jsteps); + vy = malloc(sizeof(double*) * param->steps); + vz = malloc(sizeof(double*) * param->steps); + for (i=0; isteps; i++){ + vx[i] = malloc(sizeof(double) * a.atoms); + vy[i] = malloc(sizeof(double) * a.atoms); + vz[i] = malloc(sizeof(double) * a.atoms); + } + f = fopen(param->infile, "r"); + /* 全ステップの速度を読み込み */ + for (i=0; isteps; i++){ + GetData(f, param, &head, &a, NULL, NULL); + for (j=0; jsteps; p=p+TAU_SHIFT){ + printf("Velocity multi correlation step ranging from %d to %d\n", p, p+TAU); + for (i=0; i