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我模拟的体系是emim阳离子,和fsi阴离子。
我的in文件如下:
LAMMPS input file
units real
boundary p p p
atom_style full #uncharged molecules, with bond, angle, dihedral, improper dihedral
bond_style harmonic
angle_style harmonic
dihedral_style opls
improper_style cvff
pair_style lj/cut/coul/long 12.0
pair_modify mix arithmetic tail yes
kspace_style pppm 1.0e-4
#read_restart restart.mix.*
read_data data.il
#read_restart restart.mix.*
#fix 1 all shake 0.0001 20 10 b 3
neighbor 2.0 bin
neigh_modify delay 3 every 1 check yes #delay 3
velocity all create 300.0 4567712 rot yes dist gaussian
compute 1 all temp
#fix 2 all npt temp 300.0 300.0 100.0 iso 1.0 1.0 10.0
#fix 2 all langevin 300.0 300.0 200 48279
#fix 3 all nve
fix 2 all nvt temp 300.0 300.0 50.0
minimize 1.0e-4 1.0e-6 100 1000
min_style cg
min_modify dmax 0.2
timestep 0.05
dump 1 all custom 20 dump.atom.*.lammpstrj id x y z
dump 2 all custom 200000 dump.force.* id mol type element fx fy fz
#dump 3 all dcd 2000 dump.trj.lammpstrj
dump_modify 1 flush yes
dump_modify 2 flush yes
#dump_modify 3 flush yes
thermo_style custom step c_1 pe etotal vol lx ly lz
thermo 1000
thermo_modify flush yes
restart 100000 restart.mix.*
run 100000
timestep 0.1
#thermo 1000
run 100000
我的log文件
24000 273.6706 272.92199 317.7888 125000 50 50 50
25000 325.54712 263.24033 316.61201 125000 50 50 50
26000 313.35585 255.15618 306.52916 125000 50 50 50
27000 3516.0726 1330.2863 1906.7272 125000 50 50 50
28000 1783.7174 315.87659 608.30734 125000 50 50 50
29000 1473.6364 568.98349 810.57815 125000 50 50 50
30000 1474.526 -32.645347 209.09516 125000 50 50 50
31000 671.23014 38.678556 148.72308 125000 50 50 50
32000 464.68752 -90.201486 -14.018499 125000 50 50 50
33000 11929.712 727.72594 2683.5372 125000 50 50 50
34000 1249.3459 -505.03535 -300.2119 125000 50 50 50
35000 6864.2858 180.49005 1305.8523 125000 50 50 50
36000 418.5098 -612.91378 -544.30138 125000 50 50 50
37000 174.50306 -677.42917 -648.82034 125000 50 50 50
38000 79.074924 -680.99101 -668.0271 125000 50 50 50
39000 149.36694 -684.89448 -660.40658 125000 50 50 50
40000 34276.857 762.54228 6382.0463 125000 50 50 50
41000 405.71061 -658.47541 -591.96137 125000 50 50 50
42000 52.579346 -689.37579 -680.7557 125000 50 50 50
43000 37.702359 -697.65724 -691.47615 125000 50 50 50
44000 77.636161 -698.36347 -685.63545 125000 50 50 50
45000 1068.4743 -541.76354 -366.593 125000 50 50 50
46000 769.90494 -593.81149 -467.58977 125000 50 50 50
47000 909.93159 -769.17108 -619.99276 125000 50 50 50
Rank 19 [Mon Feb 4 02:49:12 2013] [c13-3c2s3n1] application called MPI_Abort(MPI_COMM_WORLD, 1) - process 19
ERROR on proc 19: Bond atoms 26 27 missing on proc 19 at step 47662 (neigh_bond.cpp:49)
从第3000步开始,能量突然骤减,我调出结构图来一看,是结构出现了问题 |
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