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renmadou

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 3.5
帖子: 1
在线: 50分钟
虫号: 3376623
注册: 2014-08-21

[求助] lammps模拟液体水报错

代码如下，一个TIP3P-Charmm模拟，串行没问题，并行就报错，是我没见过的错。

###  simulation of H2O with tip3p flexible bond and angle
###  using the parameter in lammps manual.

dimension    3
units       real
atom_style full
boundary    p  p  p

read_data    dataTIP3P-C.Ag
mass 1 15.9994
mass 2 1.00797
pair_style lj/charmm/coul/long 10.0  10.5  10.5
bond_style harmonic
angle_style harmonic
kspace_style  pppm  0.0001

###  O-O interactions, epsion,  sigma
pair_coeff    1 1 0.1521 3.1507

###  O-H interactions, epsion,  sigma
pair_coeff    1 2 0.0836 1.7753

###  H-H interactions, epsion,  sigma
pair_coeff    2 2 0.0460 0.4000

### bond coefficient, K, r0
bond_coeff    1 450 0.9572

##  angle coefficient, K, theta
angle_coeff 1 55    104.52

dump  dump_npt all  xyz 1000  dump_npt.xyz

timestep       1.0

velocity  all  create 298.0  328093  rot  yes  dist  gaussian
fix    1 all  npt  temp  298.0  298.0  100.0  iso 1.0 1.0  1000

thermo_style    custom step pe ke etotal temp press density vol evdwl ecoul ebond eangle
thermo          200

run 100000
write_data data.*

###  now, NVT

undump  dump_npt
dump dump_nvt all  xyz 1000  dump_nvt.xyz
unfix  1
fix 1  nvt  temp 298.0 298.0 100.0

group  Oatom  type  1
group Hatom type 2
compute  mymsd all  msd  com  yes

compute 2 all vacf
fix vac all vector 1 c_2[4]
variable diff equal dt*trap(f_vac)

compute  OOrdf Oatom  rdf  100
compute HHrdf Hatom rdf 100
compute OHrdf all rdf 100 1 2
compute HOrdf all rdf 100 2 1

fix 2  all  ave/time  200  1  200  c_mymsd  file  my.msd  mode vector
fix 3  all  ave/time  200  1  200 v_diff file my.vac mode scalar
fix 4  Oatom  ave/time  200  1  200  c_OOrdf  file  OO.rdf  mode vector
fix 5  Hatom ave/time  200  1  200  c_HHrdf  file  HH.rdf  mode vector
fix 6  all ave/time 200 1 200 c_OHrdf file OH.rdf mode vector
fix 7  all ave/time 200 1 200 c_HOrdf file HO.rdf mode vector

run 1000000

write_restart restart.*

write_data data.*

run    1000000

write_restart restart.*

write_data data.*
run    1000000

write_restart restart.*

write_data data.*

出错代码：
=====================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 11
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
==================================================== =================================
APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11)

111.PNG

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