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虫号: 947935
注册: 2010-01-24
专业: 催化化学

[交流] 【求助】优化如何用ISART=3 full restart？

大家好！请教一个问题。我在手册上看到
ISART=3 'full restart including orbitals and charge prediction' Same as ISTART=2 but in addition a valid file TMPCAR must exist containing the positions and orbitals at time steps and , which are needed for the orbtial and charge prediction scheme (used for MD-runs). ISTART=3 is generally not recommended unless an operating system imposes serious restriction on the CPU time per job: If you continue with ISTART=1 or 2, a relatively large number of electronic iterations might be necessary to reach convergence of the orbitals in the second and third MD-steps. ISTART=3 therefore saves time and is important if a MD-run is split into very small pieces (NSW10). Nevertheless, we have found that it is safer to restart the orbital prediction after 100 to 200 steps. If NSW$" src="http://cms.mpi.univie.ac.at/vasp/vasp/img29.png" width=20 align=middle border=0>30 ISTART=1 or 2 is strongly recommended. Mind: If ISTART=3, a non-existing WAVECAR or TMPCAR file or any inconsistency of input data will immediately stop execution.
因为我在服务器上做优化任务，但是只能算3天，3天后，job自动被杀掉，我还要重新提交。我知道可以复制CONTCAR到POSCAR然后继续任务，但是这样能量计算的第一步的时间很长。我看手册上说可以使用TMPCAR来进行完全的restart，但是不清楚如何得到TMPCAR。请问有没有有经验的朋友使用过TMPCAR和ISTART=3来重新启动作业的？

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