Re: [AMBER] Problem with pmed installation: Amber 10

From: Ross Walker <>
Date: Mon, 21 Jun 2010 07:40:37 -0700

Hi Devlina,

> Hi! I am trying to get pmed working for 8 node blade server with Red
> Hat
> Enterprise 5, my machine doesn't have a ifort or Compaq Fortran 90 or
> any
> other mentioned in the config_data directory, it has gfortran. To make

Can you not obtain a copy of Intel ifort? You will get much better
performance than gfortran. Gfortran has typically lagged in performance and
this was why it was not included as one of the compiler options in AMBER 10
for PMEMD.

> F90_OPT_DBG = -g -traceback
> F90_OPT_LO = -tpp7 -O0
> F90_OPT_MED = -tpp7 -O2
> F90_OPT_HI = -tpp7 -xP -ip -O3

These are ifort options. Change these lines to:

F90_OPT_LO = -O0
F90_OPT_MED = -O2
F90_OPT_HI = -O3

> LOADLIBS = -limf -lsvml -Wl,-rpath=$(IFORT_RPATH)

I believe the libraries here are specific to ifort. I would just blank this
entire line:

> Somehow I can't get it working. Does pmem support gfortran,if not what
> would
> be the fortran compilier for my machine specification?

Next run the configure script so it produces the config.h file. Change all
occurances of gfortran to mpif90 and blank out the MPI_LIBS line. This
should then work. If you still have problems please send the config.h file
and we can tweak it so it should work ok.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | |

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Received on Mon Jun 21 2010 - 08:00:06 PDT
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