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lczaisj

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虫号: 3131341
注册: 2014-04-12
专业: 有机化工

[求助] LAMMPS并行的问题，并行运行过程出错。

小弟刚刚开始接触lammps有些地方弄的不太懂，自己的写了一个in文件，但是并行运算的时候却出错了，刚刚安装好的时候用examples试试没出错啊
in文件：
units          real
atom_style    full
dimension       3
boundary       p p p
read_data    nacl.dat
mass          1 22.990
mass          2 35.45
mass          3 12.011

pair_style    lj/cut/coul/long 12.0 10.0
#pair_style lj/cut 10.0
pair_coeff    1 1  0.1247    2.8760 10.0
pair_coeff    1 2  0.1247    3.3305 10.0
pair_coeff    1 3  0.1715    3.0455 10.0
pair_coeff    2 2  0.1247    3.785 10.0
pair_coeff    2 3  0.2353    3.5    10.0
pair_coeff    3 3  0.23590    3.215 10.0
#pair_coeff    3 4  0.00000    0.0000 10.0
#pair_coeff    4 4  0.1554253 3.165492 10.0

#bond_style    harmonic
#bond_coeff    1  1059.162 1.0
#angle_style    harmonic
#angle_coeff    1  75.90 109.47

kspace_style    pppm 1.0e-5

#region          1  block -1.000  111.0729 -1.000 111.0729 -1.000 19.7200 units box
#group          wall region 1
#group          boundary  union  wall
group          wall type 3
velocity       wall set 0.0 0.0 0.0 units box
fix          freeze wall setforce 0.0 0.0 0.0

#region          2  block 35.97588  74.18446 35.92865 74.42011 19.80574 57.4911 units box
group          salt type 1 2
velocity       salt create 1500.0 4928459 dist gaussian
#fix fixShake water shake 0.0001 20 0 b 1 a 1
#fix             1 wall nvt temp 0.00 0.00 0.05
fix             1 salt nvt temp 1500.0 1500.0 50
#fix             1 all wall/region 1 lj126 1.0 1.0 10.0
#fix             1 all wall/lj126 v_wiggle 23.2 1.0 1.0 10.0

thermo_style custom step temp press  pe etotal ke enthalpy evdwl ecoul epair ebond eangle emol vol lx ly lz
thermo       100
timestep 0.5
compute 1 all temp
dump 1 salt custom 100 dump.atom id type mass x y z xs ys zs vx vy vz fx fy fz
#restart 100000 poly.restart
run 50000
并行出现的错误：Step Temp Press PotEng TotEng KinEng Enthalpy E_vdwl E_coul E_pair E_bond E_angle E_mol Volume Lx Ly Lz
   0 371.45178       nan       nan       nan 11584.918       nan 2.2250234e+08 -122066.63       nan          0          0          0 1132876.4    101.88    109.1452    101.88
ERROR on proc 0: Out of range atoms - cannot compute PPPM (../pppm.cpp:1905)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 1
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGE
但是让小弟有人说是timesetp太大，该了之后还是不行，但是用单机的lmp——serial却是可以跑！
那就是说是并行问题，但是好多人都说是模型问题，真心求大神解释下是什么原因，怎么该才好

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