AMBER Archive (2009)

Subject: [AMBER] pmemd | Compilation problem with ifort and mvapich environment

From: fohm fohm (fohmsub_at_gmail.com)
Date: Wed Jan 14 2009 - 11:23:50 CST

Hello All,

I am trying to compile pmemd (the version that came with Amber9) using ifort
and mvapich environment.

Following the README, I run the configure script like this:

[fohm_at_archelog pmemd]$ ./configure linux_em64t ifort mvapich
Intel ifort compiler found; version information:
Version 10.0
Use Intel MKL? (better performance) (answer yes or no):
no
File config_data/fft.pubfft being used...
File config_data/linux_em64t.ifort being used...
File config_data/interconnect.mvapich being used...
Please enter directory where mvapich mpi files are installed:
/usr/prog/mpi/mvapich/1.2/
Please enter name of directory where Infiniband libraries are installed:
/usr/lib64/
PMEMD Configurate successfully completed.

When I do make install, there is a problem with a missing file called
'mpif.h':

[fohm_at_archelog pmemd]$ make install
cd src && make install
make[1]: Entering directory `/usr/prog/amber9/src/pmemd/src'
make[1]: Warning: File `../config.h' has modification time 7.1e+02 s in the
future
/lib/cpp -traditional -P -I/usr/prog/mpi/mvapich/1.2//include -DPUBFFT
-DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DFFTLOADBAL_2PROC
gbl_constants.fpp gbl_constants.f90
ifort -c -auto -tpp7 -xW -ip -O3 gbl_constants.f90
ifort: command line remark #10148: option '-tp' not supported
/lib/cpp -traditional -P -I/usr/prog/mpi/mvapich/1.2//include -DPUBFFT
-DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DFFTLOADBAL_2PROC
gbl_datatypes.fpp gbl_datatypes.f90
ifort -c -auto -tpp7 -xW -ip -O3 gbl_datatypes.f90
ifort: command line remark #10148: option '-tp' not supported
/lib/cpp -traditional -P -I/usr/prog/mpi/mvapich/1.2//include -DPUBFFT
-DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DFFTLOADBAL_2PROC
state_info.fpp state_info.f90
ifort -c -auto -tpp7 -xW -ip -O3 state_info.f90
ifort: command line remark #10148: option '-tp' not supported
/lib/cpp -traditional -P -I/usr/prog/mpi/mvapich/1.2//include -DPUBFFT
-DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DFFTLOADBAL_2PROC
file_io_dat.fpp file_io_dat.f90
ifort -c -auto -tpp7 -xW -ip -O3 file_io_dat.f90
ifort: command line remark #10148: option '-tp' not supported
/lib/cpp -traditional -P -I/usr/prog/mpi/mvapich/1.2//include -DPUBFFT
-DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DFFTLOADBAL_2PROC
parallel_dat.fpp parallel_dat.f90
parallel_dat.fpp:19: error: mpif.h: No such file or directory
----------------------------------------^
make[1]: *** [parallel_dat.o] Error 1
make[1]: Leaving directory `/usr/prog/amber9/src/pmemd/src'
make: *** [install] Error 2

I think this 'mpif.h' should be in the 'include' subdirectory of the mvapich
directory, right? But it is not there.

I also wondered if I have given the wrong directories to the configure
script, so I tried to follow the advice in the README section "Beware of
Nonstandard MPI Library Installations!" and use mpif77 to find the library
locations. But I can't find the mpif77 or mpif90 scripts.

>From reading a previous message on this mailing list, I slightly suspect
that the mvapich on this system wasn't compiled with fortran support. Does
this look plausible?

Can anyone suggest what to do next? In case it helps I have pasted my
'config.h' file below.

Any help would be gratefully appreciated,

Frank.

config.h
======
MATH_DEFINES =
MATH_LIBS =
IFORT_RPATH =
/usr/prog/fortran/intel/x86_64//lib:/opt/gridengine/lib/lx26-amd64:/opt/gridengine/lib/lx26-amd64
FFT_DEFINES = -DPUBFFT
FFT_INCLUDE =
FFT_LIBS =
NETCDF_HOME =
NETCDF_DEFINES =
NETCDF_MOD =
NETCDF_LIBS =
MPI_HOME = /usr/prog/mpi/mvapich/1.2/
MPI_LIBDIR2 = /usr/lib64/
MPI_DEFINES = -DMPI
MPI_INCLUDE = -I$(MPI_HOME)/include
MPI_LIBDIR = $(MPI_HOME)/lib
MPI_LIBS = -L$(MPI_LIBDIR) -lmpich -L$(MPI_LIBDIR2) -lmtl_common -lvapi
-lmosal -lmpga -lpthread
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 = gcc
CFLAGS =

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