AMBER Archive (2008)

Subject: Re: AMBER: Compilation of PMEMD

From: Robert Duke (rduke_at_email.unc.edu)
Date: Thu May 08 2008 - 07:17:43 CDT

g95 is not supported for pmemd. The changes needed may be significant, and may require significant work. I have traditionally not supported g95 because the commercial compilers provide better performance, and pmemd is basically about performance. Perhaps someone else on the list can help you, but we don't officially support g95/pmemd.
Regards - Bob Duke
  ----- Original Message -----
  From: sudipta sinha
  To: amber_at_scripps.edu
  Sent: Thursday, May 08, 2008 7:07 AM
  Subject: AMBER: Compilation of PMEMD

  Dear All,
                
              We need your help for installation of PMEMD. Our platform is x86_64 and the OS is RHEL-4 with kernel version 2.6.9-67.ELsmp. Our fortran compiler is g95. To make the config.h file with those thing, we make linux64_opteron.f90.mpich2 file manually by combining linux64_opteron.ifort and interconnect.mpich2 in the config_data directory and then put the command

  $./configure linux64_opteron ifort mpich2

  Then I manually changed the ifort by g95. But it is showing lot of errors when we put $make install command.

  So, can you please tell me where is my wrong? and also, are there other procedure to generate the config.h file? We are eger for your early reply.

  Thanks and regards
  sudipta

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