近来一直在学习高斯,因为不精通常遇到各种错误。
结合自学的东西和查阅的资料总结出来一些错误,希望对和我一样的高斯初学者有所帮助。
1、Q:Error termination in NtrErr: ntran open failure returned to fopen.Segmentation fault E:Can\'t open a file.2、Q:Internal consistency error detected in FileIO for unit 1
I= 4 J=0 I Fail= 1.
E:Gauian is limited to 16 GB of scratch space on the 32-bit nodes.3、Q:Out-of-memory error in routine UFChkP (IEnd= 12292175
MxCore= 6291456)
Use %Mem=12MW to provide the minimum amount of memory required to complete this step.Error termination via Lnk1e at Thu Feb 2 13:05:32 2006.Eefault memory (6 MW, set in $GAUSS_MEMDEF) is too small for unfchk.4、Q:galloc: could not allocate memory.: Resource temporarily unavailable
orOut-of-memory error in routine...
orEnd of file in GetChg.Error termination via Lnk1e ...
E:Not enough memory.5、Q:IMax=3 JMax=2 DiffMx= 0.00D+00
Unable to allocate space to proce matrices in G2DrvN:
NAtomX= 58 NBasis= 762 NBas6D= 762 MDV1= 6291106 MinMem= 105955841.
E:Gauian has 6 MW free memory (MDV1) but requires at least 106 MW (MinMem).
6、Q;Estimate disk for full transformation -677255533 words.Semi-Direct transformation.Bad length for file.
E:MaxDisk has been set too low.7、Q:Error termination in NtrErr:
NtrErr Called from FileIO.
E:The calculation has exceeded the maximum limit of maxcyc.8、Q:Erroneous read.Read 0 instead of 6258688.fd = 4g_read
E:Disk quota or disk size exceeded.Could also be disk failure or NFS timeout.9、Q:Erroneous write.Write 8192 instead of 12288.fd = 4
E:Disk quota or disk size exceeded.Could also be disk failure or NFS
10、Q:orig len = 12288 left = 12288 g_write
E:timeout
11、另有link错误:
如:
Error termination request proceed by link 9999
对于优化不收敛,即L9999错误,实际上是在规定的步数内没有完成优化,即还没有找到极小值点。(或者对于过渡态优化,还没有找到过渡态)
这有几种可能性:
1.看一下能量的收敛的情况,可能正在单调减小,眼看有收敛的趋势,这样的情况下,只要加大循环的步数,可能就可以解决问题了。
2.加大循环步数还不能解决的(循环步数有人说超过200再不收敛,再加也不会有用了,这虽然不一定绝对正确,但200步应该也差不多了),有两种可能。一是查看能量,发现能量在振荡了,且变化已经很小了,这时可能重新算一下,或者构型稍微变一下,继续优化,就可以得到收敛的结果(当然也有麻烦的,看运气和经验了);二是构型变化太大,和你预计的差别过大,这很可能是你的初始构型太差了,优化不知道到哪里去了,这时最好检查一下初始构型,再从头优化。
如:Error termination via Lnk1e in /usr/local/bin/g03/l103.exe
为构型错误。