| 查看: 2447 | 回复: 1 | ||
[求助]
remd :Step 1000002 Warning: pressure scaling more than 1%
|
|
when i do remd in the npt ensemble. =========md.mdp=================== ; Start time and timestep in ps tinit = 0 dt = 0.000001 nsteps = 50000000 ; For exact run continuation or redoing part of a run ; Temperature coupling Tcoupl = nose-hoover ; Groups to couple separately tc_grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.3 ref_t = 800 ; Pressure coupling Pcoupl = berendsen pcoupltype = isotropic ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 0.5 compressibility = 6.5e-5 ref_p = 1.0 ==========error======================== step 999900, will finish Mon Nov 28 00:11:22 2011 step 1000000, will finish Mon Nov 28 00:11:19 2011 Step 1000002 Warning: pressure scaling more than 1%, mu: 333821 333821 333821 Step 1000002 Warning: pressure scaling more than 1%, mu: 455440 455440 455440 ------------------------------------------------------- Program mdrun_mpi_4.5.5, VERSION 4.5.5 Source code file: smalloc.c, line: 214 Fatal error: Not enough memory. Failed to realloc -5476105916 bytes for grid->nra, grid->nra=0x38ce0 (called from file nsgrid.c, line 483) For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- ===============command===================== mpirun n8,8,8,11,11,11,11,2 -np $n_thread /export/software/bin/mdrun_mpi_4.5.5 -multidir ./0/ ./1/ ./2/ ./3/ ./4/ ./5/ ./6/ ./7/ ./8/ ./9/ ./10/ ./11/ ./12/ ./13/ ./14/ ./15/ -replex 500000 -nice 0 -s pmma.tpr -o md -c after_md -pd -v >& log1 & how could i do except use the smaller dt or big/small tau_p ? |
回复此楼» 猜你喜欢
277求调剂 数一104分
已经有12人回复
-
复试调剂
已经有14人回复
-
307求调剂
已经有8人回复
-
材料工程302分求调剂
已经有10人回复
-
材料考研求调剂总分280
已经有14人回复
-
工科 22408 267求推荐
已经有5人回复
-
环境专硕调剂
已经有5人回复
-
287分求调剂 有专利国奖一志愿哈工大085406
已经有7人回复
-
080500求调剂
已经有9人回复
-
求调剂
已经有5人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- more than i can say
已经有5人回复
- Nothing is more lamentable than a dead heart.
已经有13人回复
- the reason of the fact that EC's water is more than plates
已经有9人回复
- You’re more than a shadow, I’ve just to believe
已经有5人回复
- 为什么SCI都要提供more than 3 审稿人？？？
已经有6人回复
- 【Original】More exhausted than I thought
已经有18人回复
- 【Share】Tokyo's Nikkei free falls more than 14 percent
已经有4人回复
- 【Pure water】Health Report - Are People Who Speak More Than One Language Smarte
已经有4人回复
- 【Pure water】The brick BMW that costs more than the real thing
已经有8人回复
- 【Discussion】what's ur opinion on wife earn more money than husband
已经有8人回复
- 求翻译两个thereof of more than
已经有2人回复
- Do you spend more than you intend to at the grocery store?
已经有6人回复
2楼2017-04-25 16:29:20
