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无事忙0930

金虫 (小有名气)

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专业: 工程热物理相关交叉领域

[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

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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