[CPMD-list] external potential on amd64

[Philip Shemella]

Hi, Thanks for the suggestions.

Here is the compilation error (intel fortran 9.0):
/borg/shemep/expot>ifort mkextpot.f
/borg/shemep/expot>./a.out
./a.out: error while loading shared libraries: libimf.so: cannot open 
shared object file: No such file or directory
/borg/shemep/expot>

Here is the top of my Makefile
I have actually included the -i-static for LD, but perhaps I will need 
them for LFLAGS?

Phil

#----------------------------------------------------------------------------
# Makefile for cpmd.x (plane wave electronic calculation)
# Configuration: IFORT-AMD64-MPI
# Creation of Makefile: Sep 18 2006
# on Linux locutus.borg.scorec.rpi.edu 2.6.9-34.0.1.EL_lustre.1.4.6.4smp 
#1 SMP Fri Jun 16 15:25:10 MDT 2006 x86_64 x86_64 x86_64 GN
U/Linux
# Author: shemep
#----------------------------------------------------------------------------
#
SHELL = /bin/sh
#
#--------------- Default Configuration for IFORT-AMD64-MPI ---------------
SRC  = .
DEST = .
BIN  = .
FFLAGS = -pc64  -tpp6 -O2 -unroll
LFLAGS =  -L/import/users/shemep/borg_mpich2-1.0.3/lib/ -lfmpich -lmpich 
-L. -latlas_x86_64
CFLAGS = -O2 -Wall -m64
CPP = /lib/cpp -P -C -traditional
CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 -DLINUX_IFC \
         -DPARALLEL -DMYRINET
NOOPT_FLAG =
CC = mpicc
FC = mpif77 -c
LD = mpif77 -i-static
AR = ar








Axel Kohlmeyer wrote:
> On Thu, 26 Oct 2006, Philip Shemella wrote:
> 
> PS> Hi All,
> PS> 
> PS> I am successful using the EXTERNAL POTENTIAL keyword on a xeon 32 bit 
> PS> processor, but for the same fortran code and input file, I am 
> PS> unsuccessful for an AMD64 processor.  The AMD64 case stops at this line:
> PS> 
> PS>   READING EXTERNAL POTENTIAL FROM extpot.unfo.grid
> PS>   WARNING! APPLYING FIELD IN REAL-SPACE FOR A PERIODIC SYSTEM!
> PS> 
> PS> On both systems the fortran code was compiled with gnu compilers 
> PS> (although I tried the intel compiler on the amd64 system but the binary 
> PS> gave shared library error).
> 
> philip,
> 
> since you are reading an unformatted file, you have to compile the
> generation code and cpmd with the same compiler and the same settings.
> there are some potential subtle differences in the the unformatted
> binary output between fortran compilers on 64-bit machines. we keep
> seeing this over and over again with the .dcd file reader in VMD.
> what is the (non-CPMD) runtime error message after the line you
> quoted?
> 
> also, what is the shared library error of the intel compiler?
> try compiling/linking your binaries with -i-static.
> that should take care of it.
> 
> let us know, if you need more help.
> 
> cheers,
>    axel.
> 
> PS> I will send my Makefile if that is necessary.
> PS> 
> PS> Also, if you are interested, the fortran file below (modified from 
> PS> axel's) has been changed to scale between two voltages, -0.1 to 0.1 V in 
> PS> this case, chosen by voltmax, and based on any MESH size.  Feel free to 
> PS> use it.
> PS> 
> PS> Thanks for your help!
> PS> phil shemella
> PS> 
> PS> 
> PS> 
>