| 查看: 3186 | 回复: 1 | ||
[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 |
回复此楼» 猜你喜欢
26申博推荐：南京航空航天大学国际前沿院光学方向招收博士生！
已经有1人回复
-
如何从铁电相到顺电相。
已经有1人回复
-
物理学I论文润色/翻译怎么收费?
已经有94人回复
-
各位大佬，求一份最新Wien2k版本作为学习用途
已经有0人回复
-
南科大活性流体和软物质课题组诚招2027级博士、硕士研究生和博后
已经有41人回复
-
瑞典林雪平大学博士后招聘｜PEC Water Splitting 方向
已经有24人回复
-
PRB投稿，Acknowledgment sent to author状态十天了
已经有3人回复
-
PVA溶解
已经有1人回复
-
基金申请
已经有44人回复
2楼2018-04-12 22:44:04
30