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LAMMPS用户手册:分子动力学模拟入门与命令指南
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更新于2024-07-16
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"LAMMPS英文用户手册,2014年2月版本,由Sandia National Laboratories发布,遵循GNU General Public License。手册涵盖了LAMMPS的基本介绍、功能特性、非特性、开源分布信息、启动与构建指南、命令及输入脚本规则等。"
LAMMPS(Large-scale Atomic/Molecular Massively Parallel Simulator)是一个分子动力学模拟软件,由美国桑迪亚国家实验室开发。此英文手册是针对LAMMPS用户的一份详尽指南,适用于科研和工程领域中的物理、化学、材料科学等多个学科。
1. **LAMMPS简介**
- **什么是LAMMPS**:LAMMPS是一种专门用于模拟原子和分子系统行为的软件,支持大规模并行计算,可以处理数百万到数十亿个粒子的系统。
- **LAMMPS特性**:包括通用和专业特性。通用特性涉及粒子类型和模型、力场、原子生成、统计ensemble、约束和边界条件、时间积分器、诊断和输出;专业特性涵盖多副本模型、预处理和后处理等功能。
2. **LAMMPS非特性**
- LAMMPS并不包含某些特定的功能,如量子力学计算或有限元素分析,它主要专注于经典分子动力学模拟。
3. **开源分布**
- LAMMPS遵循GNU General Public License,这意味着代码是开源的,用户可以自由地使用、修改和分发。
4. **开始使用LAMMPS**
- **LAMMPS分发内容**:包括主程序和其他可选包。
- **构建LAMMPS**:提供了多种方法来编译和构建LAMMPS,包括使用Makefile和Python脚本。
- **运行LAMMPS**:详细介绍了如何在命令行下启动LAMMPS,并给出了相关选项。
- **命令行选项**和**LAMMPS屏幕输出**:指导用户理解和解读程序的运行结果。
- **对旧版用户的提示**:帮助从早期版本过渡到新版本的用户适应变化。
5. **LAMMPS命令和输入脚本**
- **输入脚本**:LAMMPS通过输入脚本来定义模拟设置,包括初始化、模拟过程和输出控制。
- **解析规则**:说明了脚本中命令的语法和解析逻辑,包括变量、函数和条件语句等。
手册还详细解释了各个命令的用法,包括计算力场、粒子操作、时间积分、约束、边界条件、输出控制、分析工具等。此外,还有关于如何使用特定功能,如分子力学参数化、热力学集成算法、表面模拟和相变模拟的章节。
对于想要使用LAMMPS进行科学研究或教学的用户来说,这份手册是一份宝贵的资源,它提供了全面的操作指南和深入的技术细节,有助于用户充分利用LAMMPS的强大功能。
Table of Contents
pair_style lj/gromacs/omp command..................................................................................................999
pair_style lj/gromacs/coul/gromacs command....................................................................................999
pair_style lj/gromacs/coul/gromacs/cuda command...........................................................................999
pair_style lj/gromacs/coul/gromacs/omp command............................................................................999
pair_style hbond/dreiding/lj command..............................................................................................1002
pair_style hbond/dreiding/lj/omp command......................................................................................1002
pair_style hbond/dreiding/morse command......................................................................................1002
pair_style hbond/dreiding/morse/omp command..............................................................................1002
pair_style hybrid command...............................................................................................................1007
pair_style hybrid/omp command.......................................................................................................1007
pair_style hybrid/overlay command..................................................................................................1007
pair_style hybrid/overlay/omp command..........................................................................................1007
pair_style kim command...................................................................................................................1012
pair_style lcbop command.................................................................................................................1017
pair_style line/lj command................................................................................................................1019
pair_style line/lj/omp command........................................................................................................1019
pair_style list command.....................................................................................................................1021
pair_style lj/cut command.................................................................................................................1024
pair_style lj/cut/cuda command.........................................................................................................1024
pair_style lj/cut/experimental/cuda command...................................................................................1024
pair_style lj/cut/gpu command..........................................................................................................1024
pair_style lj/cut/opt command...........................................................................................................1024
pair_style lj/cut/omp command.........................................................................................................1024
pair_style lj/cut/coul/cut command...................................................................................................1024
pair_style lj/cut/coul/cut/cuda command...........................................................................................1024
pair_style lj/cut/coul/cut/gpu command............................................................................................1024
pair_style lj/cut/coul/cut/omp command...........................................................................................1024
pair_style lj/cut/coul/debye command...............................................................................................1024
pair_style lj/cut/coul/debye/cuda command......................................................................................1024
pair_style lj/cut/coul/debye/gpu command........................................................................................1024
pair_style lj/cut/coul/debye/omp command......................................................................................1024
pair_style lj/cut/coul/dsf command...................................................................................................1024
pair_style lj/cut/coul/dsf/gpu command............................................................................................1024
pair_style lj/cut/coul/dsf/omp command...........................................................................................1024
pair_style lj/cut/coul/long command.................................................................................................1024
pair_style lj/cut/coul/long/cuda command........................................................................................1024
pair_style lj/cut/coul/long/gpu command..........................................................................................1024
pair_style lj/cut/coul/long/opt command...........................................................................................1024
pair_style lj/cut/coul/long/omp command.........................................................................................1025
pair_style lj/cut/coul/msm command................................................................................................1025
pair_style lj/cut/coul/msm/gpu command.........................................................................................1025
pair_style lj/cut/coul/msm/omp command........................................................................................1025
pair_style lj/cut/tip4p/cut command..................................................................................................1025
pair_style lj/cut/tip4p/cut/omp command..........................................................................................1025
pair_style lj/cut/tip4p/long command................................................................................................1025
pair_style lj/cut/tip4p/long/omp command........................................................................................1025
pair_style lj/cut/tip4p/long/opt command..........................................................................................1025
pair_style lj96/cut command.............................................................................................................1030
LAMMPS Users Manual
xv
Table of Contents
pair_style lj96/cut/cuda command.....................................................................................................1030
pair_style lj96/cut/gpu command......................................................................................................1030
pair_style lj96/cut/omp command.....................................................................................................1030
pair_style lj/cubic command..............................................................................................................1032
pair_style lj/cubic/omp command.....................................................................................................1032
pair_style lj/cut/smooth command....................................................................................................1034
pair_style lj/cut/smooth/cuda command............................................................................................1034
pair_style lj/cut/smooth/omp command............................................................................................1034
pair_style lj/expand command...........................................................................................................1035
pair_style lj/expand/cuda command..................................................................................................1035
pair_style lj/expand/gpu command....................................................................................................1035
pair_style lj/expand/omp command..................................................................................................1035
pair_style lj/long/coul/long command...............................................................................................1038
pair_style lj/long/coul/long/omp command.......................................................................................1038
pair_style lj/long/coul/long/opt command.........................................................................................1038
pair_style lj/long/tip4p/long command..............................................................................................1038
pair_style lj/sf command...................................................................................................................1042
pair_style lj/sf/omp command...........................................................................................................1042
pair_style lj/smooth command..........................................................................................................1044
pair_style lj/smooth/cuda command..................................................................................................1044
pair_style lj/smooth/omp command..................................................................................................1044
pair_style lj/smooth/linear command................................................................................................1046
pair_style lj/smooth/linear/omp command........................................................................................1046
pair_style lubricate command............................................................................................................1048
pair_style lubricate/omp command...................................................................................................1048
pair_style lubricate/poly command...................................................................................................1048
pair_style lubricate/poly/omp command...........................................................................................1048
pair_style lubricateU command.........................................................................................................1052
pair_style lubricateU/poly command................................................................................................1052
pair_style meam command................................................................................................................1056
pair_style meam/spline......................................................................................................................1062
pair_style meam/spline/omp..............................................................................................................1062
pair_style meam/sw/spline................................................................................................................1065
pair_style meam/sw/spline/omp........................................................................................................1065
pair_style mie/cut command..............................................................................................................1068
pair_style mie/cut/gpu command......................................................................................................1068
pair_modify command.......................................................................................................................1070
pair_style morse command................................................................................................................1073
pair_style morse/cuda command.......................................................................................................1073
pair_style morse/gpu command.........................................................................................................1073
pair_style morse/omp command........................................................................................................1073
pair_style morse/opt command..........................................................................................................1073
pair_style nb3b/harmonic command.................................................................................................1075
pair_style nb3b/harmonic/omp command.........................................................................................1075
pair_style nm/cut command..............................................................................................................1077
pair_style nm/cut/coul/cut command................................................................................................1077
pair_style nm/cut/coul/long command..............................................................................................1077
pair_style nm/cut/omp command......................................................................................................1077
LAMMPS Users Manual
xvi
Table of Contents
pair_style nm/cut/coul/cut/omp command........................................................................................1077
pair_style nm/cut/coul/long/omp command......................................................................................1077
pair_style none command..................................................................................................................1080
pair_style peri/pmb command...........................................................................................................1081
pair_style peri/pmb/omp command...................................................................................................1081
pair_style peri/lps command..............................................................................................................1081
pair_style peri/lps/omp command.....................................................................................................1081
pair_style peri/ves command.............................................................................................................1081
pair_style reax command...................................................................................................................1084
pair_style reax/c command................................................................................................................1087
pair_style resquared command..........................................................................................................1092
pair_style resquared/gpu command...................................................................................................1092
pair_style resquared/omp command..................................................................................................1092
pair_style lj/sdk command.................................................................................................................1096
pair_style lj/sdk/gpu command..........................................................................................................1096
pair_style lj/sdk/omp command........................................................................................................1096
pair_style lj/sdk/coul/long command................................................................................................1096
pair_style lj/sdk/coul/long/gpu command.........................................................................................1096
pair_style lj/sdk/coul/long/omp command........................................................................................1096
pair_style soft command....................................................................................................................1099
pair_style soft/gpu command............................................................................................................1099
pair_style soft/omp command...........................................................................................................1099
pair_style sph/heatconduction command..........................................................................................1101
pair_style sph/idealgas command......................................................................................................1102
pair_style sph/lj command.................................................................................................................1104
pair_style sph/rhosum command.......................................................................................................1106
pair_style sph/taitwater command.....................................................................................................1107
pair_style sph/taitwater/morris command.........................................................................................1109
pair_style command...........................................................................................................................1111
pair_style sw command.....................................................................................................................1115
pair_style sw/cuda command............................................................................................................1115
pair_style sw/gpu command..............................................................................................................1115
pair_style sw/omp command.............................................................................................................1115
pair_style table command..................................................................................................................1119
pair_style table/gpu command...........................................................................................................1119
pair_style table/omp command..........................................................................................................1119
pair_style tersoff command...............................................................................................................1123
pair_style tersoff/table command......................................................................................................1123
pair_style tersoff/cuda.......................................................................................................................1123
pair_style tersoff/omp........................................................................................................................1123
pair_style tersoff/table/omp command..............................................................................................1123
pair_style tersoff/mod command.......................................................................................................1128
pair_style tersoff/mod/omp command...............................................................................................1128
pair_style tersoff/zbl command.........................................................................................................1132
pair_style tersoff/zbl/omp command.................................................................................................1132
pair_style tri/lj command...................................................................................................................1138
pair_style tri/lj/omp command..........................................................................................................1138
pair_write command..........................................................................................................................1140
LAMMPS Users Manual
xvii
Table of Contents
pair_style yukawa command.............................................................................................................1142
pair_style yukawa/gpu command......................................................................................................1142
pair_style yukawa/omp command.....................................................................................................1142
pair_style yukawa/colloid command.................................................................................................1144
pair_style yukawa/colloid/gpu command..........................................................................................1144
pair_style yukawa/colloid/omp command.........................................................................................1144
pair_style zbl command.....................................................................................................................1147
pair_style zbl/omp command............................................................................................................1147
partition command.............................................................................................................................1149
prd command.....................................................................................................................................1151
print command...................................................................................................................................1155
processors command.........................................................................................................................1157
quit command....................................................................................................................................1162
read_data command...........................................................................................................................1163
read_dump command........................................................................................................................1177
read_restart command.......................................................................................................................1182
region command................................................................................................................................1185
replicate command.............................................................................................................................1190
rerun command..................................................................................................................................1192
reset_timestep command...................................................................................................................1195
restart command................................................................................................................................1196
run command.....................................................................................................................................1199
run_style command...........................................................................................................................1202
set command......................................................................................................................................1206
shell command...................................................................................................................................1211
special_bonds command....................................................................................................................1213
suffix command.................................................................................................................................1216
tad command.....................................................................................................................................1218
temper command...............................................................................................................................1223
thermo command...............................................................................................................................1225
thermo_modify command.................................................................................................................1226
thermo_style command.....................................................................................................................1229
timestep command.............................................................................................................................1234
uncompute command.........................................................................................................................1235
undump command.............................................................................................................................1236
unfix command..................................................................................................................................1237
units command...................................................................................................................................1238
variable command.............................................................................................................................1242
Math Operators...........................................................................................................................1247
Math Functions...........................................................................................................................1248
Group and Region Functions......................................................................................................1249
Special Functions........................................................................................................................1250
Atom Values and Vectors...........................................................................................................1251
Compute References...................................................................................................................1251
Fix References............................................................................................................................1251
Variable References....................................................................................................................1252
velocity command.............................................................................................................................1256
write_data command.........................................................................................................................1259
LAMMPS Users Manual
xviii
Table of Contents
write_dump command.......................................................................................................................1261
write_restart command......................................................................................................................1263
LAMMPS Users Manual
xix
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