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"LAMMPS 2015官方手册,详尽文档及内容"
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更新于2024-01-11
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The "Lammps手册2015版" is the official user manual for LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator. Developed and maintained by Sandia National Laboratories, the software and manual are distributed under the GNU General Public License. The manual provides comprehensive documentation for the LAMMPS software, including its various features, uses, and applications.
The 2015 version of the manual covers a wide range of topics, including molecular dynamics, force fields, input script commands, and examples of simulations. It also includes detailed explanations of LAMMPS commands and features, as well as input and output file formats. The manual is designed to be accessible to both novice and experienced users, providing a step-by-step guide for getting started with LAMMPS and more advanced techniques for complex simulations.
The Table of Contents provides a convenient overview of the topics covered in the manual, making it easy for users to find specific information. The manual is structured in a logical and organized manner, with clear and concise explanations of each topic. It also includes numerous examples and illustrations to help users understand and apply the concepts presented.
Overall, the "Lammps手册2015版" serves as an invaluable resource for anyone using LAMMPS for molecular dynamics simulations. Whether you are a researcher, student, or practitioner in the field of computational chemistry or materials science, the manual provides the necessary guidance and information to effectively utilize the LAMMPS software for your specific needs. Additionally, the comprehensive nature of the manual makes it a valuable reference for troubleshooting and optimizing simulations, ensuring that users can fully leverage the capabilities of LAMMPS for their research and development projects.
Table of Contents
pair_style lj/charmm/coul/charmm/implicit command.....................................................................1149
pair_style lj/charmm/coul/charmm/implicit/cuda command.............................................................1149
pair_style lj/charmm/coul/charmm/implicit/omp command.............................................................1149
pair_style lj/charmm/coul/long command.........................................................................................1149
pair_style lj/charmm/coul/long/cuda command................................................................................1149
pair_style lj/charmm/coul/long/gpu command..................................................................................1149
pair_style lj/charmm/coul/long/intel command.................................................................................1149
pair_style lj/charmm/coul/long/opt command...................................................................................1149
pair_style lj/charmm/coul/long/omp command.................................................................................1149
pair_style lj/charmm/coul/msm command........................................................................................1149
pair_style lj/charmm/coul/msm/omp command................................................................................1149
pair_style lj/class2 command............................................................................................................1153
pair_style lj/class2/cuda command....................................................................................................1153
pair_style lj/class2/gpu command.....................................................................................................1153
pair_style lj/class2/kk command.......................................................................................................1153
pair_style lj/class2/omp command....................................................................................................1153
pair_style lj/class2/coul/cut command..............................................................................................1153
pair_style lj/class2/coul/cut/cuda command......................................................................................1153
pair_style lj/class2/coul/cut/kk command.........................................................................................1153
pair_style lj/class2/coul/cut/omp command......................................................................................1153
pair_style lj/class2/coul/long command............................................................................................1153
pair_style lj/class2/coul/long/cuda command....................................................................................1153
pair_style lj/class2/coul/long/gpu command.....................................................................................1153
pair_style lj/class2/coul/long/kk command.......................................................................................1153
pair_style lj/class2/coul/long/omp command....................................................................................1153
pair_coeff command..........................................................................................................................1156
pair_style colloid command..............................................................................................................1158
pair_style colloid/gpu command.......................................................................................................1158
pair_style colloid/omp command......................................................................................................1158
pair_style comb command.................................................................................................................1163
pair_style comb/omp command........................................................................................................1163
pair_style comb3 command...............................................................................................................1163
pair_style coul/cut command.............................................................................................................1167
pair_style coul/cut/gpu command......................................................................................................1167
pair_style coul/cut/kk command........................................................................................................1167
pair_style coul/cut/omp command....................................................................................................1167
pair_style coul/debye command........................................................................................................1167
pair_style coul/debye/gpu command.................................................................................................1167
pair_style coul/debye/kk command...................................................................................................1167
pair_style coul/debye/omp command................................................................................................1167
pair_style coul/dsf command.............................................................................................................1167
pair_style coul/dsf/gpu command......................................................................................................1167
pair_style coul/dsf/kk command........................................................................................................1167
pair_style coul/dsf/omp command....................................................................................................1167
pair_style coul/long command..........................................................................................................1167
pair_style coul/long/cs command......................................................................................................1167
pair_style coul/long/omp command..................................................................................................1167
pair_style coul/long/gpu command...................................................................................................1167
LAMMPS Users Manual
xv
Table of Contents
pair_style coul/long/kk command.....................................................................................................1167
pair_style coul/msm command..........................................................................................................1167
pair_style coul/msm/omp command..................................................................................................1167
pair_style coul/streitz command........................................................................................................1167
pair_style coul/wolf command..........................................................................................................1167
pair_style coul/wolf/kk command.....................................................................................................1168
pair_style coul/wolf/omp command..................................................................................................1168
pair_style tip4p/cut command...........................................................................................................1168
pair_style tip4p/long command.........................................................................................................1168
pair_style tip4p/cut/omp command...................................................................................................1168
pair_style tip4p/long/omp command.................................................................................................1168
pair_style coul/diel command............................................................................................................1173
pair_style coul/diel/omp command...................................................................................................1173
pair_style born/coul/long/cs command..............................................................................................1175
pair_style buck/coul/long/cs command.............................................................................................1175
pair_style lj/cut/dipole/cut command................................................................................................1177
pair_style lj/cut/dipole/cut/gpu command.........................................................................................1177
pair_style lj/cut/dipole/cut/omp command........................................................................................1177
pair_style lj/sf/dipole/sf command....................................................................................................1177
pair_style lj/sf/dipole/sf/gpu command.............................................................................................1177
pair_style lj/sf/dipole/sf/omp command............................................................................................1177
pair_style lj/cut/dipole/long command..............................................................................................1177
pair_style lj/long/dipole/long command............................................................................................1177
pair_style dpd command....................................................................................................................1184
pair_style dpd/gpu command............................................................................................................1184
pair_style dpd/omp command...........................................................................................................1184
pair_style dpd/tstat command............................................................................................................1184
pair_style dpd/tstat/gpu command.....................................................................................................1184
pair_style dpd/tstat/omp command....................................................................................................1184
pair_style dsmc command.................................................................................................................1188
pair_style eam command...................................................................................................................1190
pair_style eam/cuda command..........................................................................................................1190
pair_style eam/gpu command............................................................................................................1190
pair_style eam/kk command..............................................................................................................1190
pair_style eam/omp command...........................................................................................................1190
pair_style eam/opt command.............................................................................................................1190
pair_style eam/alloy command..........................................................................................................1190
pair_style eam/alloy/cuda command.................................................................................................1190
pair_style eam/alloy/gpu command...................................................................................................1190
pair_style eam/alloy/kk command.....................................................................................................1190
pair_style eam/alloy/omp command..................................................................................................1190
pair_style eam/alloy/opt command....................................................................................................1190
pair_style eam/cd command..............................................................................................................1190
pair_style eam/cd/omp command......................................................................................................1190
pair_style eam/fs command...............................................................................................................1190
pair_style eam/fs/cuda command......................................................................................................1190
pair_style eam/fs/gpu command........................................................................................................1190
pair_style eam/fs/kk command..........................................................................................................1190
LAMMPS Users Manual
xvi
Table of Contents
pair_style eam/fs/omp command.......................................................................................................1190
pair_style eam/fs/opt command.........................................................................................................1190
pair_style edip command...................................................................................................................1197
pair_style eff/cut command...............................................................................................................1200
pair_style eim command....................................................................................................................1205
pair_style eim/omp command...........................................................................................................1205
pair_style gauss command.................................................................................................................1209
pair_style gauss/gpu command..........................................................................................................1209
pair_style gauss/omp command........................................................................................................1209
pair_style gauss/cut command...........................................................................................................1209
pair_style gauss/cut/omp command..................................................................................................1209
pair_style gayberne command...........................................................................................................1212
pair_style gayberne/gpu command....................................................................................................1212
pair_style gayberne/intel command...................................................................................................1212
pair_style gayberne/omp command...................................................................................................1212
pair_style gran/hooke command........................................................................................................1216
pair_style gran/cuda command..........................................................................................................1216
pair_style gran/omp command..........................................................................................................1216
pair_style gran/hooke/history command...........................................................................................1216
pair_style gran/hooke/history/omp command...................................................................................1216
pair_style gran/hertz/history command.............................................................................................1216
pair_style gran/hertz/history/omp command.....................................................................................1216
pair_style lj/gromacs command.........................................................................................................1220
pair_style lj/gromacs/cuda command................................................................................................1220
pair_style lj/gromacs/gpu command..................................................................................................1220
pair_style lj/gromacs/omp command................................................................................................1220
pair_style lj/gromacs/coul/gromacs command..................................................................................1220
pair_style lj/gromacs/coul/gromacs/cuda command.........................................................................1220
pair_style lj/gromacs/coul/gromacs/omp command..........................................................................1220
pair_style hbond/dreiding/lj command..............................................................................................1223
pair_style hbond/dreiding/lj/omp command......................................................................................1223
pair_style hbond/dreiding/morse command......................................................................................1223
pair_style hbond/dreiding/morse/omp command..............................................................................1223
pair_style hybrid command...............................................................................................................1228
pair_style hybrid/omp command.......................................................................................................1228
pair_style hybrid/overlay command..................................................................................................1228
pair_style hybrid/overlay/omp command..........................................................................................1228
pair_style kim command...................................................................................................................1234
pair_style lcbop command.................................................................................................................1236
pair_style line/lj command................................................................................................................1238
pair_style line/lj/omp command........................................................................................................1238
pair_style list command.....................................................................................................................1240
pair_style lj/cut command.................................................................................................................1243
pair_style lj/cut/cuda command.........................................................................................................1243
pair_style lj/cut/gpu command..........................................................................................................1243
pair_style lj/cut/intel command.........................................................................................................1243
pair_style lj/cut/kk command............................................................................................................1243
pair_style lj/cut/opt command...........................................................................................................1243
LAMMPS Users Manual
xvii
Table of Contents
pair_style lj/cut/omp command.........................................................................................................1243
pair_style lj/cut/coul/cut command...................................................................................................1243
pair_style lj/cut/coul/cut/cuda command...........................................................................................1243
pair_style lj/cut/coul/cut/gpu command............................................................................................1243
pair_style lj/cut/coul/cut/omp command...........................................................................................1243
pair_style lj/cut/coul/debye command...............................................................................................1243
pair_style lj/cut/coul/debye/cuda command......................................................................................1243
pair_style lj/cut/coul/debye/gpu command........................................................................................1243
pair_style lj/cut/coul/debye/kk command..........................................................................................1243
pair_style lj/cut/coul/debye/omp command......................................................................................1243
pair_style lj/cut/coul/dsf command...................................................................................................1243
pair_style lj/cut/coul/dsf/gpu command............................................................................................1243
pair_style lj/cut/coul/dsf/kk command..............................................................................................1243
pair_style lj/cut/coul/dsf/omp command...........................................................................................1243
pair_style lj/cut/coul/long command.................................................................................................1243
pair_style lj/cut/coul/long/cuda command........................................................................................1244
pair_style lj/cut/coul/long/gpu command..........................................................................................1244
pair_style lj/cut/coul/long/intel command.........................................................................................1244
pair_style lj/cut/coul/long/opt command...........................................................................................1244
pair_style lj/cut/coul/long/omp command.........................................................................................1244
pair_style lj/cut/coul/msm command................................................................................................1244
pair_style lj/cut/coul/msm/gpu command.........................................................................................1244
pair_style lj/cut/coul/msm/omp command........................................................................................1244
pair_style lj/cut/tip4p/cut command..................................................................................................1244
pair_style lj/cut/tip4p/cut/omp command..........................................................................................1244
pair_style lj/cut/tip4p/long command................................................................................................1244
pair_style lj/cut/tip4p/long/omp command........................................................................................1244
pair_style lj/cut/tip4p/long/opt command..........................................................................................1244
pair_style lj96/cut command.............................................................................................................1249
pair_style lj96/cut/cuda command.....................................................................................................1249
pair_style lj96/cut/gpu command......................................................................................................1249
pair_style lj96/cut/omp command.....................................................................................................1249
pair_style lj/cubic command..............................................................................................................1251
pair_style lj/cubic/omp command.....................................................................................................1251
pair_style lj/cut/smooth command....................................................................................................1253
pair_style lj/cut/smooth/cuda command............................................................................................1253
pair_style lj/cut/smooth/omp command............................................................................................1253
pair_style lj/expand command...........................................................................................................1254
pair_style lj/expand/cuda command..................................................................................................1254
pair_style lj/expand/gpu command....................................................................................................1254
pair_style lj/expand/omp command..................................................................................................1254
pair_style lj/long/coul/long command...............................................................................................1257
pair_style lj/long/coul/long/omp command.......................................................................................1257
pair_style lj/long/coul/long/opt command.........................................................................................1257
pair_style lj/long/tip4p/long command..............................................................................................1257
pair_style lj/sf command...................................................................................................................1261
pair_style lj/sf/omp command...........................................................................................................1261
pair_style lj/smooth command..........................................................................................................1263
LAMMPS Users Manual
xviii
Table of Contents
pair_style lj/smooth/cuda command..................................................................................................1263
pair_style lj/smooth/omp command..................................................................................................1263
pair_style lj/smooth/linear command................................................................................................1265
pair_style lj/smooth/linear/omp command........................................................................................1265
pair_style lj/cut/soft command..........................................................................................................1267
pair_style lj/cut/soft/omp command..................................................................................................1267
pair_style lj/cut/coul/cut/soft command............................................................................................1267
pair_style lj/cut/coul/cut/soft/omp command....................................................................................1267
pair_style lj/cut/coul/long/soft command..........................................................................................1267
pair_style lj/cut/coul/long/soft/omp command..................................................................................1267
pair_style lj/cut/tip4p/long/soft command.........................................................................................1267
pair_style lj/cut/tip4p/long/soft/omp command................................................................................1267
pair_style lj/charmm/coul/long/soft command..................................................................................1267
pair_style lj/charmm/coul/long/soft/omp command..........................................................................1267
pair_style coul/cut/soft command......................................................................................................1267
pair_style coul/cut/soft/omp command.............................................................................................1267
pair_style coul/long/soft command...................................................................................................1267
pair_style coul/long/soft/omp command...........................................................................................1267
pair_style tip4p/long/soft command..................................................................................................1267
pair_style tip4p/long/soft/omp command..........................................................................................1267
pair_style lubricate command............................................................................................................1272
pair_style lubricate/omp command...................................................................................................1272
pair_style lubricate/poly command...................................................................................................1272
pair_style lubricate/poly/omp command...........................................................................................1272
pair_style lubricateU command.........................................................................................................1276
pair_style lubricateU/poly command................................................................................................1276
pair_style meam command................................................................................................................1280
pair_style meam/spline......................................................................................................................1286
pair_style meam/spline/omp..............................................................................................................1286
pair_style meam/sw/spline................................................................................................................1289
pair_style meam/sw/spline/omp........................................................................................................1289
pair_style mie/cut command..............................................................................................................1292
pair_style mie/cut/gpu command......................................................................................................1292
pair_modify command.......................................................................................................................1294
Use of special keyword...............................................................................................................1296
pair_style morse command................................................................................................................1298
pair_style morse/cuda command.......................................................................................................1298
pair_style morse/gpu command.........................................................................................................1298
pair_style morse/omp command........................................................................................................1298
pair_style morse/opt command..........................................................................................................1298
pair_style nb3b/harmonic command.................................................................................................1300
pair_style nb3b/harmonic/omp command.........................................................................................1300
pair_style nm/cut command..............................................................................................................1302
pair_style nm/cut/coul/cut command................................................................................................1302
pair_style nm/cut/coul/long command..............................................................................................1302
pair_style nm/cut/omp command......................................................................................................1302
pair_style nm/cut/coul/cut/omp command........................................................................................1302
pair_style nm/cut/coul/long/omp command......................................................................................1302
LAMMPS Users Manual
xix
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