colib_perl.pm cannot locate gaussian.log during NAMD tutorial

Yuanhao Zhou

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Feb 21, 2021, 3:39:33 AM2/21/21

to Newton-X

Hello! I'm currently following the NAMD example in the tutorial, but the program didn't finish normally after I submitted moldyn.pl. It indicates that colib_perl.pm cannot locate the gaussian.log. The runnx.error looks like:

#################################################################

Cannot open gaussian.log! at /work/ese-zhouyh/softwares/newton-x/bin/lib/colib_perl.pm line 365, <MEM> line 1.

run-g16.pl: Error in run_cioverlap_g16.pl

#################################################################

Notes: I made some small modifications on the program before the task:

1. I changed all paths of g09 to g16 in related scripts

2. I change "warn "Cannot open gaussian.log!"" into "die "Cannot open gaussian.log"" in the colib_perl.pm so that the program ends whenever it meets this bug

Yuanhao Zhou

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Feb 21, 2021, 3:40:17 AM2/21/21

to Newton-X

I used Gaussian16 for computation

Message has been deleted

Yuanhao Zhou

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Feb 21, 2021, 4:17:07 AM2/21/21

to Newton-X

Sorry for not uploading my files.

The colib_perl.txt is the perl script

(Two modifications I did on the colib_perl.pm:

1. Change g09 to g16

2. Change "warn "Cannot open gaussian.log!"" into "die "Cannot open gaussian.log"")

colib_perl.txt

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