AMBER Archive (2008)

Subject: RE: AMBER: amber10: pmemd gfortran

From: Scott Brozell (sbrozell_at_scripps.edu)
Date: Thu Jul 31 2008 - 22:16:45 CDT

Hi,

I also do not have this problem using your config.h on
Linux opt-login04.osc.edu 2.6.18-92.el5 #1 SMP Tue Apr 29 13:16:15 EDT 2008 x86_64 x86_64 x86_64 GNU/Linux

Target: x86_64-unknown-linux-gnu
Configured with: ./configure --prefix=/usr/local/gcc-4.2.3
Thread model: posix
gcc version 4.2.3

Scott

On Fri, 25 Jul 2008, James W. Caldwell wrote:

> Here's what I used:
>
> [caldwelj_at_binar pmemd]$ gfortran -v
> Using built-in specs.
> Target: i686-pc-linux-gnu
> Configured with:
> ./configure --prefix=/share/apps/src/gcc-4.2.0 --with-gmp-include=/share/app
> s/src/gmp/include/ --with-gmp-lib=/share/apps/src/gmp/lib/ --with-mpfr-inclu
> de=/share/apps/src/mpfr/include/ --with-mpfr-lib=/share/apps/src/mpfr/lib/
> Thread model: posix
> gcc version 4.2.0
> [caldwelj_at_binar pmemd]$
>
> config.h:
>
> [caldwelj_at_binar pmemd]$ cat config.h
> MATH_DEFINES =
> MATH_LIBS =
> FFT_DEFINES = -DPUBFFT
> FFT_INCLUDE =
> FFT_LIBS =
> NETCDF_HOME =
> NETCDF_DEFINES =
> NETCDF_MOD =
> NETCDF_LIBS =
> MPI_DEFINES =
> MPI_INCLUDE =
> MPI_LIBDIR =
> MPI_LIBS =
> DIRFRC_DEFINES = -DDIRFRC_COMTRANS -DDIRFRC_EFS
> CPP = /lib/cpp
> CPPFLAGS = -traditional -P
> F90_DEFINES = -DFFTLOADBAL_2PROC
>
> F90 = gfortran
> MODULE_SUFFIX = mod
> F90FLAGS = -c
>
> CC = gcc
> CFLAGS =
>
> LOAD = gfortran
> LOADFLAGS =
> LOADLIBS =
> [caldwelj_at_binar pmemd]$
>
> Ideas/Suggestions?
> thanks,
> jim
> -----Original Message-----
> From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu]On Behalf
> Of David A. Case
> Sent: Friday, July 25, 2008 12:05 PM
> To: amber_at_scripps.edu
> Subject: Re: AMBER: amber10: pmemd gfortran
>
>
> On Fri, Jul 25, 2008, James W. Caldwell wrote:
> >
> > pmemd (and pmemd.MPI) compiled with gfortran stop for "no reason" in
> > master_setup.fpp(f90) unless the print statement below is inserted
> > in the code. pmemd/ifort does not need this.
> >
> > ! Read the input coordinates or restart file (inpcrd):
> >
> > call init_inpcrd_dat(num_ints, num_reals, inpcrd_natom, &
> > box_alpha, box_beta, box_gamma, &
> > box, t, inpcrd_title)
> >
> > print *,' '
> >
> > if (using_pme_potential) then
>
> I don't have this problem, at least using gfortran 4.1.2 on x86_64. Can you
> post the config.h file you are using, plus the version of gfortran?
>
> ...dac

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