计算化学公社

标题: 计算输入.chk文件和.com文件应该存放在哪个目录下 [打印本页]

作者
Author: 斯水城 时间: 2021-5-13 21:18
标题: 计算输入.chk文件和.com文件应该存放在哪个目录下
本帖最后由斯水城于 2021-5-13 21:21 编辑

高斯算不同溶剂下的自由能变，先优化频率分析后再算高精度单点。提交服务器脚本如下： (, 下载次数 Times of downloads: 31)
但是在第一步结构优化得到的.chk文件直接与下一步计算要用的.com文件放在一起会出现错误：%nprocs=12 Will use up to 12 processors via shared memory.
%mem=3gb
%oldchk=1.chk
Copying data from "1.chk" to current chk file "/tmp/985713.tmpdir/scr/Gau-30047.chk"
IOpt=  2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2.
----------------------------------
#P B2PLYPD3/def2TZVP geom=allcheck
----------------------------------
1/29=7,38=1,172=1/1;
2/12=2,40=1/2;
3/5=44,7=101,11=9,14=-4,25=1,30=1,74=-60/1,2,3;
4//1;
5/5=2,38=5/2;
8/10=1/1;
9/16=-3/6;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
Leave Link 1 at Thu May 13 14:58:54 2021, MaxMem= 402653184 cpu:             0.5 elap:             0.0
(Enter /share/apps/g16/A03/l101.exe)
Structure from the checkpoint file:  "/tmp/985713.tmpdir/scr/Gau-30047.chk"
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)=-20502 Len=       100 IPos=          4 Q=       202040064

dumping /fiocom/, unit = 1 NFiles = 16 SizExt = 524288 WInBlk =    512
               defal = F LstWrd =    659456 FType=2 FMxFil=10000

Number             0          501          502          598          801          988
Base          250880       43520       142336       146944       250368       65024
End          659456       44520       146441       146947       250374       135028
End1          659456       44544       146944       147456       250880       135168
Wr Pntr       250880       43520       142336       146944       250368       65024
Rd Pntr       250880       43520       142336       146944       250368       135028
Length       408576       1000       4105          3          6       70004
Int.Num          1          2          3          4          5          6

Number          989          991          992          993          994          995
Base          44544       135680       135168       43008       40448       42496
End          64544       142242       135178       43208       40478       42516
End1          65024       142336       135680       43520       40960       43008
Wr Pntr       44544       135680       135168       43008       40448       42496
Rd Pntr       44544       142242       135178       43208       40478       42516
Length       20000       6562          10          200          30          20
Int.Num          7          8          9          10          11          12

Number          996          997          998          999
Base          41472       41984       40960       147456
End          41672       42130       41160       249960
End1          41984       42496       41472       250368
Wr Pntr       41472       41984       41160       147456
Rd Pntr       41672       42130       41160       149960
Length          200          146          200       102504
Int.Num          13          14          15          16

dumping /fiocom/, unit = 2 NFiles =    1 SizExt =       0 WInBlk =    512
               defal = F LstWrd =    65536 FType=2 FMxFil=10000

Number             0
Base          40448
End          65536
End1          65536
Wr Pntr       40448
Rd Pntr       40448
Length       25088
Int.Num          1

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = F LstWrd =    65536 FType=2 FMxFil=10000

Number             0
Base          40448
End          65536
End1          65536
Wr Pntr       40448
Rd Pntr       40448
Length       25088
Int.Num          1
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)=-20502 Len=       100 IPos=          4 Q=       202040064
Error termination in NtrErr:
NtrErr Called from FileIO.
百度错误原因后发现可能的解决方案如下： (, 下载次数 Times of downloads: 35) “Operation on .chk file was specified (e.g. geom=check, opt=restart), but .chk was not found. Check that:-

%chk= was specifed in .inp-

.chk has the same name as .inp-

.chk is in the same directory as .inp -

run transports .chk to temporary folder upon job start. Run s downloaded here should do this. -”可能我需要输入的.com文件和.chk文件存放的目录有问题（原先这两个文件都放在同一目录GAUSS_RUNDIR=/tmp/$LSB_JOBID.tmpdir下）遂改运行脚本如下： (, 下载次数 Times of downloads: 28) ，将.chk文件复制到“GAUSS_SCRDIR”目录下，但是还是没有得到正常结束的.log文件，输出文件结果如下：Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016

            13-May-2021
******************************************
%nprocs=12
Will use up to 12 processors via shared memory.
%chk=6NEW.chk
%mem=3gb
%oldchk=6.chk
Copying data from "1.chk" to current chk file "1NEW.chk"
IOpt=  2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2.
Old file "6.chk" could not be opened.
Error termination via Lnk1e in /share/apps/g16/A03/l1.exe at Thu May 13 15:52:25 2021.
Job cpu time:    0 days  0 hours  0 minutes  0.1 seconds.
Elapsed time:    0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=    1 Int=    0 D2E=    0 Chk=    1 Scr=    1
说“Old file "6.chk" could not be opened.”，因此想请教各位老师，.com文件和.chk文件应该放在哪个目录下、为什么同样在linux下生成的.chk文件在linux上无法打开

欢迎光临计算化学公社 (http://bbs.keinsci.com/)