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各位老师，朋友，最近在用lammps模拟酚醛树脂升温过程时，老是出现segmentation fault 而停止，想问一下这是什么情况以及解决的办法。先谢谢大家了。 srun: error: m1404: task 12: Segmentation fault srun: First task exited 60s ago srun: step:1640128.0 tasks 0-11,13-63: running srun: step:1640128.0 task 12: exited abnormally srun: Terminating job step 1640128.0 srun: Job step aborted: Waiting up to 62 seconds for job step to finish. slurmstepd: error: *** STEP 1640128.0 ON m1404 CANCELLED AT 2021-01-31T19:59:49 *** srun: error: m1404: tasks 0-11,13-63: Killed input文件如下： units real dimension 3 boundary p p p atom_style full read_data 70-N=10.xyz pair_style reax/c lmp_control pair_coeff * * ffield.reax.cho C H O neighbor 2 bin # fixes initial equilibrium to nomal density with npt fix 1 all npt temp 300.0 300.0 10.0 iso 1.0 1.0 100.0 fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c timestep 0.2 thermo 100 thermo_style custom step temp press vol density etotal run 10000 unfix 1 # fixes initial equilibrium at the nomal density with nvt fix 3 all nvt temp 300.0 300.0 100.0 timestep 0.2 thermo 100 thermo_style custom step temp press vol density etotal run 10000 unfix 3 fix 4 all nvt temp 300.0 2500.0 $(100.0*dt) fix 5 all reax/c/species 10 10 100 species.out #compute myKE all ke/atom #compute myPE all pe/atom #compute myStress all stress/atom virial timestep 0.1 thermo 100 thermo_style custom step temp press etotal dump 1 all xyz 100 outwz.xyz #dump 2 all custom 50 basicenergy id type mol x y z c_myKE c_myPE #dump 3 all custom 50 extraenergy id c_myStress[1] c_myStress[2] c_myStress[3] c_myStress[4] c_myStress[5] c_myStress[6] run 20000 unfix 4 fix 6 all nvt temp 2500.0 2500.0 100.0 timestep 0.1 thermo 100 thermo_style custom step temp press etotal run 6000 |
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