计算化学公社

标题: 求助Gaussian频率计算中断问题 [打印本页]

作者
Author: jjChemcc 时间: 2024-3-1 18:03
标题: 求助Gaussian频率计算中断问题
sob老师好。我最近用Gaussian做频率计算时遇到以下情况计算直接中断，可否请您告知是什么原因导致的？

Coeff:    0.111D-01 0.257D-01 0.104D+00 0.949D-01 0.106D+00 0.260D+00
Coeff:    0.170D+00 0.218D+00
Gap=    0.049 Goal= None Shift= 0.000
RMSDP=2.10D-09 MaxDP=8.69D-07 DE=-1.22D-09 OVMax= 1.08D-07

SCF Done:  E(RB-P86) =  -28683.1960282    A.U. after 44 cycles
         NFock= 44  Conv=0.21D-08    -V/T= 2.0652
KE= 2.692752578897D+04 PE=-2.496469405514D+05 EE= 1.028299275817D+05
Leave Link  502 at Fri Mar  1 16:44:44 2024, MaxMem= 24159191040 cpu:       356504.4 elap:          7429.2
(Enter /home/hipeson/gaussian/g16/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
Range of M.O.s used for correlation:    1  3042
NBasis=  3042 NAE= 748 NBE= 748 NFC=    0 NFV=    0
NROrb= 3042 NOA= 748 NOB= 748 NVA=  2294 NVB=  2294

**** Warning!!: The largest alpha MO coefficient is  0.43308709D+02

**** Warning!!: The smallest alpha delta epsilon is  0.49240893D-01

Leave Link  801 at Fri Mar  1 16:44:53 2024, MaxMem= 24159191040 cpu:             49.3 elap:             1.5
(Enter /home/hipeson/gaussian/g16/l1101.exe)
Using compressed storage, NAtomX= 266.
Will process 267 centers per pass.
PrsmSu:  requested number of processors reduced to: 5 ShMem 1 Linda.
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT=  917335 NPrTT= 3430809 LenC2=  553675 LenP2D= 1186856.
LDataN:  DoStor=T MaxTD1= 8 Len=  415
Number of processors reduced to 2 by ecpmxn.
"Cu_NH2NH2_BP86_Def2SVP_Disper_4+_freq.log" 11343 lines --100%--                                           11343,2    Bot

作者
Author: zjxitcc 时间: 2024-3-1 18:38
这需要晒出你的计算设置（内存和核数），关键词，体系大小

作者
Author: sobereva 时间: 2024-3-2 07:06
8成以上概率都是内存不够

欢迎光临计算化学公社 (http://bbs.keinsci.com/)