In God We Trust Hello proof David van der Spoel Thank you very much for your guides 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/ -----Original Message----- From: David van der Spoel <[EMAIL PROTECTED]> To: Discussion list for GROMACS users <gmx-users@gromacs.org> Date: Thu, 15 Jun 2006 12:00:35 +0200 Subject: Re: [gmx-users] mdrun error > Mahnam wrote: > > > > 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 > > > > > Locate this file libsvml.so on your machine and make sure it is the > path > for the linker (edit /etc/ld.so.conf and run ldconfig). > > You probably want to install the CPMD package somewhere more logical > like /usr/local > > > > > 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 > > > > > > > ----------------------------------------------------------------------- > - > > > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > -- > David. > _______________________________________________________________________ > _ > David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, > Dept. of Cell and Molecular Biology, Uppsala University. > Husargatan 3, Box 596, 75124 Uppsala, Sweden > phone: 46 18 471 4205 fax: 46 18 511 755 > [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se > +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > + > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
