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无事忙0930金虫 (小有名气)
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[求助]
lammps我的data文件和in文件如下不知道哪里出错，不能运算，求教虫友细心阅读指教！ 已有1人参与
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data???????? LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.5 on Tue Dec 06 08:29:29 +0800 2016 15140 atoms 10080 bonds 5080 angles #?????0???5080# 0 dihedrals 0 impropers 4 atom types 1 bond types #?????1???2# 1 angle types #?????0???2# 0 dihedral types 0 improper types 0.019988 272.019988 xlo xhi 0.047490 272.047490 ylo yhi 0.108994 272.108994 zlo zhi # Pair Coeffs # # 1 H # 2 Na # 3 O # 4 S Bond Coeffs 1 450 0.9572 2 364 0.1430 Masses #Masses????VMD????data????????г???????????????????# 1 1.0080000 # H 2 22.989771 # Na 3 15.999000 # O 4 32.060000 # S Atoms 1 1 1 0.000000 104.268997 209.776993 98.169998 # H HOH 2 1 1 0.000000 104.505997 210.947006 99.283997 # H HOH 3 1 3 0.000000 103.817001 210.438995 98.767998 # O HOH .................................................................................................... 15140 40 2 0.000000 195.259003 201.108994 79.967003 # Na MOL Bonds 1 1 1 3 2 1 2 3 3 1 4 6 .................................................. 10080 1 15096 15097 Angles 1 1 1 3 2 2 1 4 6 5 .................................................. 5000 1 14998 15000 14999 5001 1 15001 15003 15002 .................................................. 5080 1 15238 15240 15239 end in???????? echo screen dimension 3 boundary p p p units real atom_style full bond_style harmonic bond_style harmonic #?????# angle_style charmm angle_style charmm #?????# pair_style lj/charmm/coul/long 10 12 pair_style lj/charmm/coul/long 10 12 #?????# pair_modify mix arithmetic kspace_style pppm 1.0e-4 read_data waterliusuana.data set type 1 charge 0.415 #H?????2# set type 3 charge -0.830 #O?????4# set type 4 charge -1 #Cl?????1# #s# set type 2 charge 1 #Na?????3# angle_coeff 1 55.00000 104.5200 0.0 0.0 angle_coeff 2 55.00000 104.5200 0.0 0.0 #?????????# pair_coeff 1 1 0.102 3.188 #???1 cl 2 h 3 na 4 o# #????1 h 2 na 3 o 4 s# pair_coeff 4 4 0.4184 4.401 #????????4 s# pair_coeff 4 2 0.4184 3.492 #????????4 s# pair_coeff 4 3 0.5216 3.785 #????????4 s# #I<J# pair_coeff 2 2 0.4184 2.583 pair_coeff 2 3 0.5216 2.876 pair_coeff 3 3 0.6502 3.169 group water type 1 3 #???# group liusuanna type 2 3 4 #???# group waterliusuanna type 1 2 3 4 #???# velocity all create 770.25 770099 neighbor 2.0 bin neigh_modify delay 0 every 1 min_style cg minimize 1.0e-4 1.0e-6 500 1000 # etol ftol maxiter maxeval stopping tolerance for energy (unitless) for force (force units) iterations max number of force/energy evaluations# fix 1 all shake 1.0e-6 500 0 b 1 a 1 # tol=accuracy tolerance of SHAKE solution iter = max # of iterations in each SHAKE solution # fix 2 all npt temp 770.25 770.25 100.0 iso 27.78 27.78 1000.0 #gas yong npt # thermo_style multi thermo 100 timestep 1.0 dump mydump all custom 1000 dump.*.lammpstrj id type x y z dump 1 all custom 1000 dump.lammpstrj id type x y z dump 2 all image 10000 image.*.jpg type type & zoom 1.6 adiam 1.5 dump_modify 2 pad 4 dump 3 all movie 10000 movie.mpg type type & zoom 1.6 adiam 1.5 restart 100000 water.res run 2000000 ???д???????? F:LAMMPS 64-bit 20150904inguoshuailiusuanna>mpiexec -n 10 lmp_mpi -in waternacl.in application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 LAMMPS (4 Sep 2015-ICMS) WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task dimension 3 boundary p p p units real atom_style full bond_style harmonic bond_style harmonic #需??改# angle_style charmm angle_style charmm #需??改# pair_style lj/charmm/coul/long 10 12 pair_style lj/charmm/coul/long 10 12 #需??改# pair_modify mix arithmetic kspace_style pppm 1.0e-4 read_data waterliusuana.data Reading data file ... ERROR on proc 0: Cannot open file waterliusuana.data (../read_data.cpp:1737) job aborted: rank: node: exit code[: error message] 0: kejilou709-PC: 1: process 0 exited without calling finalize 1: kejilou709-PC: 123 2: kejilou709-PC: 123 3: kejilou709-PC: 123 4: kejilou709-PC: 123 5: kejilou709-PC: 123 6: kejilou709-PC: 123 7: kejilou709-PC: 123 8: kejilou709-PC: 123 9: kejilou709-PC: 123@smutao@oxox6085 |
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yingxong2020
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2楼2017-01-20 16:48:16
3楼2017-05-15 19:46:07
4楼2017-05-20 16:59:55
我也遇到这样的问题了 请问楼主解决了吗 5楼2017-07-12 17:20:40
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