AMBER Archive (2008)

Subject: Re: AMBER: compiling PMEMD with MKL10.0

From: Alessandro Nascimento (al.s.nascimento_at_gmail.com)
Date: Tue Feb 26 2008 - 05:36:40 CST

Hi Francesco,

I pasted below my config file. However, I got the log error I pasted in the
previous mail ( and the config.h file shown below) trying to compile serial
pmemd, to avoid errors related to MPI implementation.
My bet is that something related to MKL 10 libraries has changed, since I
was able to compile pmemd using MKL 9 in a Intel Xeon cluster we have using
mpich2.

regards,

--alessandro

MATH_DEFINES =
MATH_LIBS =
IFORT_RPATH = /opt/intel/cce/10.1.012/lib:/opt/intel/fce/10.1.012/lib
MATH_DEFINES = -DMKL
MATH_LIBS = -L/opt/intel/mkl/10.0.1.014/lib/em64t -lmkl_em64t -lpthread
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_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC
CPP = /lib/cpp
CPPFLAGS = -traditional -P
F90_DEFINES = -DFFTLOADBAL_2PROC

F90 = ifort
MODULE_SUFFIX = mod
F90FLAGS = -c -auto
F90_OPT_DBG = -g -traceback
F90_OPT_LO = -tpp7 -O0
F90_OPT_MED = -tpp7 -O2
F90_OPT_HI = -tpp7 -xW -ip -O3
F90_OPT_DFLT = $(F90_OPT_HI)

CC = icc
CFLAGS =

LOAD = ifort
LOADFLAGS =
LOADLIBS = -limf -lsvml -Wl,-rpath=$(IFORT_RPATH)

On Tue, Feb 26, 2008 at 8:00 AM, Francesco Pietra <chiendarret_at_yahoo.com>
wrote:

> Hi Alessandro:
> Could you please disclose the config file you used to compile pmend with
> intel
> compilers? With version 9, Debian Linux amd64, and OpenMPI I was
> unsuccessful
> (while sander compiled OK). Perhaps the problem is OpenMPI.
>
> Thanks
> francesco pietra
>
>
> 

-- 
[ ]s

--alessandro

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