In God We Trust
Hi Dr Biswas
Thank you for your guids.Excuse me for many question. I am using a serial version of CPMD. I made cpmdmpi script and corrected the path of cpmd.x ( /root/CPMD-3.11.1/SOURCE/cpmd.x CPMD_inp.run.),but when I run rgmx script , mdrun says:
GROMACS awaits QM-result for present step ==========
/root/CPMD-3.11.1/SOURCE/cpmd.x: error while loading shared libraries: libsvml.so: cannot open shared object file: No such file or directory
I attached my cpmdmpi to this mail .Would appreciate if you got any more ideas what went wrong.
Thank you very much in advance for your kindness and your reply.
Sincerely yours
Karim Mahnam
Institute of Biochemistry and Biophysics (IBB)
Tehran University
P.O.box 13145-1384
Tehran
Iran
http://www.ibb.ut.ac.ir/
Thank you for your guids.Excuse me for many question. I am using a serial version of CPMD. I made cpmdmpi script and corrected the path of cpmd.x ( /root/CPMD-3.11.1/SOURCE/cpmd.x CPMD_inp.run.),but when I run rgmx script , mdrun says:
GROMACS awaits QM-result for present step ==========
/root/CPMD-3.11.1/SOURCE/cpmd.x: error while loading shared libraries: libsvml.so: cannot open shared object file: No such file or directory
I attached my cpmdmpi to this mail .Would appreciate if you got any more ideas what went wrong.
Thank you very much in advance for your kindness and your reply.
Sincerely yours
Karim Mahnam
Institute of Biochemistry and Biophysics (IBB)
Tehran University
P.O.box 13145-1384
Tehran
Iran
http://www.ibb.ut.ac.ir/
#! /bin/sh /root/CPMD-3.11.1/SOURCE/cpmd.x CPMD_inp.run
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