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What is MINP file?

7 years 3 months ago #5 by yanmeiyu
What is MINP file? was created by yanmeiyu
Dear MRCC experts,

The dirac_mointegral_export interface program that I use does not yield a file named "MINP", instead yields fort.56, fort.55. Do you use the different version of dirac_mointegral_export program or MINP file is fort.56, fort.55. Please clarify, thank you very much!

Best regards,

Yanmei

7 years 3 months ago #6 by kallay
Replied by kallay on topic What is MINP file?
Dear Yanmei,
Probably you are using an old version of the dirac_mointegral_export program, you should use the up-to-date one. To that end please download and install the latest mrcc version. At the installation the dirac_mointegral_export program will also be compiled, and you will find the executable in the directory where you performed the installation.

Best regards,
Mihaly Kallay

7 years 3 months ago #7 by yanmeiyu
Replied by yanmeiyu on topic What is MINP file?
Dear Kallay,

I compile the dirac_mointegral_export.F90 (DIRAC-13.3-Source/utils), like
ifort -i8 dirac_mointegral_export.F90 -o moint.x

Then, after M* files have been outputed by Dirac, I execute moint.x , which still give me fort.56, fort.55 files, but no MINP file.

informations like:

Core energy: 0.000000000000000E+000
Breit interaction: F
MDCINT created: 16Aug14 16:57:04
Writing sample fort.56 ccsd input file for mrcc...
fort.56 file ready: can be modified by user
Writing fort.55 interface file for mrcc...
./run.x: line 29: syntax error near unexpected token done'
./run.x: line 29: done'
[yym@localhost 1]$ls -l total 104 -rw-rw-r--. 1 yym yym 84805 Aug 16 16:57 Al_Al.out -rw-r--r--. 1 yym yym 319 Aug 16 17:03 Al.inp -rw-r--r--. 1 yym yym 258 Aug 16 17:04 Al.mol -rw-rw-r--. 1 yym yym 839 Aug 16 16:57 fort.55 -rw-rw-r--. 1 yym yym 513 Aug 16 16:57 fort.56 I am using the lastet MRCC, but I don't understand your meanings of "At the installation the dirac_mointegral_export program will also be compiled, and you will find the executable in the directory where you performed the installation. " Do you mean MRCC will compile dirac_mointegral_export.F90 during MRCC install, but what is its EXE file, that I should execute before$MRCC/goldstone, for example, after M* files have been got. Thank your very much!

Best regards,

Yanmei

7 years 3 months ago #8 by kallay
Replied by kallay on topic What is MINP file?
Dear Yanmei,
A dirac_mointegral_export.F90 file is also included in the mrcc tarball that you downloaded from this website. This is probably different from the one you got with the Dirac package, but this is the interface which is compatible with the current mrcc version. When you install mrcc, this file is automatically compiled, and you will find a dirac_mointegral_export executable in the directory where you installed mrcc (let's refer to this directory as $MRCC). You should use this executable. That is, run Dirac, e.g., as pam --get="MRCONEE MDCINT" --inp=Y.inp --mol=X.mol then run$MRCC/dirac_mointegral_export
then edit the MINP file and set the keywords as you wish and run
$MRCC/dmrcc Best regards, Mihaly Kallay The following user(s) said Thank You: yanmeiyu Please Log in or Create an account to join the conversation. 7 years 3 months ago #9 by yanmeiyu Replied by yanmeiyu on topic What is MINP file? Dear Kallay, Have you ever meet this error: Initialized reading from MRCONEE Core energy: 0.000000000000000E+000 Breit interaction: F Initialized reading from MDCINT MDCINT created: 17Aug14 20:29:26 Writing sample MINP CCSD input file for mrcc... MINP file ready: can be modified by user Writing fort.55 interface file for mrcc... fort.55 file ready sh: minp: command not found sh: minp: command not found MRCC is invoked like$MRCC/dirac_mointegral_export
$MRCC/dmrcc >> out MRCC2013 has been installed successfully. I use the default MINP file because it is enough to run a small ccsd job. Thank you very much again! Best regards Yanmei Please Log in or Create an account to join the conversation. 7 years 3 months ago #10 by kallay Replied by kallay on topic What is MINP file? Dear Yanmei, The$MRCC directory should be added to your PATH environmental variable. That is, execute the following command before invoking dmrcc:
export PATH=$PATH:$MRCC

Best regards,
Mihaly Kallay
The following user(s) said Thank You: yanmeiyu