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标题: VASP的AIMD升温模拟出现报错forrtl: error (69): process interrupted (SIGINT) [打印本页]

作者
Author: 竹溪 时间: 2024-12-5 11:56
标题: VASP的AIMD升温模拟出现报错forrtl: error (69): process interrupted (SIGINT)
我在vasp做升温模拟的过程中，出现报错forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp_std          000000000186D0F5  Unknown             Unknown  Unknown
vasp_std          000000000186AD17  Unknown             Unknown  Unknown
vasp_std          00000000017E9494  Unknown             Unknown  Unknown
vasp_std          00000000017E92A6  Unknown             Unknown  Unknown
vasp_std          0000000001789D66  Unknown             Unknown  Unknown
vasp_std          000000000179097E  Unknown             Unknown  Unknown
libpthread.so.0 00002AD8260AB630  Unknown             Unknown  Unknown
libmpi.so.12    00002AD8255DA455  Unknown             Unknown  Unknown
libmpi.so.12    00002AD8256E5E39  Unknown             Unknown  Unknown
libmpi.so.12    00002AD8256E5B32  Unknown             Unknown  Unknown
libmpi.so.12    00002AD8255AEB53  Unknown             Unknown  Unknown
libmpi.so.12    00002AD8255B2B51  Unknown             Unknown  Unknown
libmpi.so.12    00002AD8255B2382  Unknown             Unknown  Unknown
libmpifort.so.12 00002AD825177427  Unknown             Unknown  Unknown
异常终止，想请教一下这是什么问题，附上INCAR，接着想询问一下能不能续算
SYSTEM = N2H5
#KPAR = 4
NCORE = 8
ISTART = 1
ICHARG = 1
LWAVE = .FALSE.
LCHARG = .FALSE.
LVTOT = .FALSE.
LVHAR = .FALSE.
LELF = .FALSE.
# LORBIT = 11
#### Elec Relax ####
ENCUT = 520
ISMEAR = 0
SIGMA = 0.05
EDIFF = 1E-6
NELMIN = 5
NELM = 300
GGA = PE
LREAL = Auto
ISYM = 0
#### MD ####
NSW = 10000
POTIM = 1
SMASS = -1
# MDALGO = 2
TEBEG = 100
TEEND = 3000
NBLOCK = 20
IVDW=12

作者
Author: sobereva 时间: 2024-12-5 16:27
如置顶的新社员必读贴、论坛首页的公告栏、版头的红色大字非常明确所示，求助帖必须在帖子标题明确体现出此帖内容是求助或提问，并清楚、准确反映出帖子具体内容，避免有任何歧义和含糊性，仔细看http://bbs.keinsci.com/thread-9348-1-1.html。我已把你的不恰当标题 “VASP的AIMD升温模拟” 改了，以后务必注意！

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