由于各个平台收敛电子步数一样，所以取用离子步时间为标准，也就是OUTCAR中LOOP+ cpu time。可以得到...
-m 1 LOOP+ OUTCAR LOOP+: cpu time 1149.2981: real time 1162.3467（共77个电子步）
不过我确实没遇到过你说的那种远大于的情况，一般real time会大一点，但是不会大太多，我是没遇到过...
entering main loop N E dE d eps ncg rms rms(c)forrtl: severe (174): SIGS...
WAVECAR notreadentering main loop $headOUTCAR vasp.6.5.0 16Dec24 (build ??) complex executed on LinuxNVGPUdate2025 ?? running 1 mpi-ranks, with 16 threads/rank, on 1 nodes distrk: each k-point on 1 cores, 1groupsdistr: one band on NCORE= 1 cores, 1groupsOffloading initialized .....
27、以及对作用进行管理: 提及作业 qsub qsub.sh 查看作业 qstat -a Job id Name User Time Use S Queue - - - - - - 43.qcgate s1_test s1 0 R long 44.qcgate s2_test s2 0 Q long R-running Q-wait H-hold E-error 删除作业 qdel id 暂停作业 qhold id 释放作业 qrls id,计算结果处理...
Run with repair=False next time. code : vasp input file : PROCAR_OPT mode : plain spin comp. : 0 atoms list : [-1] orbs. list : [-1] fermi energy : None energy range : [-2, 2] colormap : jet markersize : 0.02 permissive : False vmax : None vmin : None grid enabled : ...
18、nglgnodelO : “/wj l/D7EB-lern_H-dif f / I0PT3> vi 01/OUTCAR在最后部分有一行reached acquired accuracy表明优化成功reached required accuracy - stopping structural energy minimisation writing vza.vefunctionsLOOP+:VPU time 18.81: CPU time 19.09该体系是非常小的,只有5个原子,故用时只有600+...
LOOP: cpu time 50.0015: real time 50.0046 LOOP: cpu time 48.7522: real time ...
entering main loop N E dE d eps ncg rms rms(c)DAV: 1 0.902727997835...