[AMBER] RED-VIII.52 Problem--cannot find scratch file and punch file

From: Dongshan Wei <dswei0523.gmail.com>
Date: Tue, 1 Oct 2013 01:56:42 +0800

Hi all,

Did you meet one problem "ERROR: Problem with the QM Scratch directory"
when using R.E.D. VIII.52 to derive the charge of atoms? In my case, I had
used gamess to optimized the molecular structure and when I executed R.E.D.
VIII.52 with "perl RED-vIII.5.pl" command, the error is always showing as

The Scratch directory defined for GAMESS is /local_scratch/$USER

           Scratch directory for GAMESS [

           The USER Scratch directory defined for GAMESS is /scratch/$USER
           Bad permissions for the GAMESS Scratch directory

           The punch file directory defined for GAMESS is $USERSCR/$JOB.dat

                ERROR: Problem with the QM Scratch directory.
                See the R.E.D.-II manual, page 7.

                Execution time: 0 h 0 m 0 s


About the above error, I have some questions to ask:
(1) To execute R.E.D.VIII.52, how many input files need to be read? I think
the necessary files are only three: Mol-red1.p2n, Mol-red1.log and
Mol-red1.dat. Is this correct?

(2) To my understanding, the scratch directory /local_scratch/$USER is
generated temporarily for intermediate outputs during the optimization
calculation before executing R.E.D. fitting, and after the job is finished,
the temporal scratch directory will be deleted automaticly. So to do R.E.D.
fitting, the scratch directory is not necessary. Is this correct?

(3) From the above information, it seems the R.E.D. VIII.52 cannot
recognize variables such as $USER, $USERSCR, $JOB, because the directory
/scratch/dswei and the file /scratch/dswei/Mol-red1.dat do exist. Here
dswei is my username on the cluster. How to solve the problem?

I'm learning the R.E.D., so your reply to my above question will be great
help to me. Thanks a lot in advance!



Dongshan Wei, Dr.
Chongqing Institute of Green and Intelligent Technology, CAS
85 Jinyu Ave, Yubei Area, Chongqing 401120, China
Email: dswei.cigit.ac.cn <dswei.cigit.cas.cn>
Phone: (+86) 23-63063762
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Received on Mon Sep 30 2013 - 11:00:04 PDT
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