AMBER Archive (2009)

Subject: Re: [AMBER] amber9 compilation

From: Myunggi Yi (myunggi_at_gmail.com)
Date: Fri Nov 06 2009 - 09:50:25 CST

Thank you for your help.

Since I did backup the old config.h, I used the same configure options as
before.

./configure -openmpi -bintraj ifort_x86_64
or
./configure -openmpi -opteron -bintraj ifort_x86_64

And I replaced gcc to mpicc, C++ to mpiCC, and ifort to mpif90 in the
config.h
It worked previously.
The following is config.h

#------------------------------------------------------------------------------
# C compiler
#------------------------------------------------------------------------------
CC= mpicc
CPLUSPLUS=mpiCC
CFLAGS= -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -m64 -O2
CPPFLAGS= -DBINTRAJ -I../netcdf/include $(AMBERBUILDFLAGS)

#------------------------------------------------------------------------------
# Fortran preprocessing and compiler.
# FPPFLAGS holds the main Fortran options, such as whether MPI is used.
#------------------------------------------------------------------------------
FPPFLAGS= -I/usr/mpi/intel/openmpi/include -P -DMPI -DMKL -DBINTRAJ
$(AMBERBUILDFLAGS)
FPP= cpp -traditional $(FPPFLAGS)
FC= mpif90
FFLAGS= -w95 -mp1 -O0 $(LOCALFLAGS) $(AMBERBUILDFLAGS)
FOPTFLAGS= -w95 -mp1 -ip -O3 -tpp7 -axWP $(LOCALFLAGS) $(AMBERBUILDFLAGS)
FREEFORMAT_FLAG= -FR

#------------------------------------------------------------------------------
# Loader:
#------------------------------------------------------------------------------
LOAD= mpif90 $(LOCALFLAGS) $(AMBERBUILDFLAGS)
LOADCC= mpicc $(LOCALFLAGS) $(AMBERBUILDFLAGS)
LOADLIB= -L/usr/mpi/intel/openmpi-1.3.3/lib64 -lmpi_f90 -lmpi_f77 -lmpi
-lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -lm -ldl
-L/opt/intel/mkl/10.0.3.020//lib/em64t -lvml -lmkl_lapack -lmkl -lguide
-lpthread
LM= -lm
LOADPTRAJ= mpif90 -nofor_main $(LOCALFLAGS) $(AMBERBUILDFLAGS)
XHOME= /usr/X11R6
XLIBS= -L/usr/X11R6/lib64 -L/usr/X11R6/lib

#------------------------------------------------------------------------------
# Other stuff:
#------------------------------------------------------------------------------
.SUFFIXES: .f90
EMPTY=
AR=ar rv $(EMPTY)
M4=m4
RANLIB=ranlib
SFX=
NETCDF=netcdf.mod
NETCDFLIB=../netcdf/lib/libnetcdf.a
MODULEDIR=-I
MAKEDEPEND=$(AMBER_SRC)/../bin/amber_makedepend
SLKO=skipDFTB

# default rules for Fortran and C compilation:

.f.o: $<
    $(FPP) $< > _$<
    $(FC) -c $(FFLAGS) -o $@ _$<

.c.o:
    $(CC) -c $(CFLAGS) $(CPPFLAGS) -o $@ $<

I didn't compile serial.
However, I did "make clean" too.

I think this is because the update of compiler or/and mpi libraries.

Any help??

On Fri, Nov 6, 2009 at 10:19 AM, David Watson <dewatson_at_olemiss.edu> wrote:

> On Nov 6, 2009, at 9:10 AM, Myunggi Yi wrote:
>
> Dear users,
>>
>> I am recompiling amber due to the update of the HPC system.
>>
>> I've got the following error. How can I solve the problem?
>> Thanks.
>>
>>
>>
> It seems that you are starting off with a parallel config.h, but it also
> seems that the configure line was generated for a non-gfortran/g95 compiler.
> You can read the third line of the config.h file in the src directory to
> see what configure command was used.
> You may want to back that up, for later use if you completely mess
> everything up.
>
> You need to make sure before you compile the parallel version to "make
> clean" and then configure/make the serial version first.
>
>
> mpif90 -c -w95 -mp1 -O0 -FR -o evb_vars.o _evb_vars.f
>> gfortran: unrecognized option '-w95'
>> f951: error: unrecognized command line option "-mp1"
>> make[1]: *** [evb_vars.o] Error 1
>>
>>
>>
>> My gfortran version is
>>
>
> <snip>
>
> _______________________________________________
> AMBER mailing list
> AMBER_at_ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
> 

-- 
Best wishes,

Myunggi Yi
==================================
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