Hi
You actually just have to follow these two lines mentioned earlier by Jason
(or MPI_LIB, I forget which it is). Also, change the fortran
compiler and linker (FC, LOAD) from ifort to mpif90. Then do a "make
clean"
again before "make install".
your compiler is still set to ifort from the config.h file you have
pasted into the mail
With kind regards,
On Thu, Oct 28, 2010 at 1:01 PM, M. Reza Ganjalikhany
<ganjalikhany.gmail.com> wrote:
> Dear Jason,
>
> I have applied all possible changes according to the previous communications
> in the mailing list, but I still get some complicated error during
> installation.
>
> Can you please help me to modify my config.h file in appropriate way?
> My OS: Redhat enterprise 5.2 32bit
> CPU: intel Xeon Quad 3.2 GHZ
> MKL: 8.0.1
> IFORT: 11.1
> INTELMPI:4.0
>
> My configure script:
> ./configure linux_p4 ifort intelmpi bintraj
> ...............................................................................
> MATH_DEFINES =
> MATH_LIBS =
> IFORT_RPATH = /opt/intel/impi/
> 4.0.0.017/ia32/lib:/opt/intel/impi/4.0.0/include:/opt/intel/Compiler/11.1/059/lib/ia32
> MATH_DEFINES = -DMKL
> MATH_LIBS = /opt/intel/mkl/8.0.1/lib/32/libmkl_ia32.a
> -L/opt/intel/mkl/8.0.1/lib/32 -lguide -lpthread
> FFT_DEFINES = -DPUBFFT
> FFT_INCLUDE =
> FFT_LIBS =
> NETCDF_HOME = /home/mohamad/amber10/src/netcdf
> NETCDF_DEFINES = -DBINTRAJ
> NETCDF_MOD = netcdf.mod
> NETCDF_LIBS = $(NETCDF_HOME)/lib/libnetcdf.a
> MPI_HOME = /opt/intel/impi/4.0.0
> MPI_DEFINES = -DMPI
> MPI_INCLUDE = -I$(MPI_HOME)/include
> MPI_LIBDIR = $(MPI_HOME)/lib64
> MPI_LIBS = -L$(MPI_LIBDIR) -lmpi -lmpiif
> DIRFRC_DEFINES = -DDIRFRC_COMTRANS -DDIRFRC_EFS
> 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)
>
> Regards,
> M. Reza
>
>
> On Mon, Oct 25, 2010 at 2:53 PM, Jason Swails <jason.swails.gmail.com>wrote:
>
>> Hello,
>>
>> You have to alter the config.h file. Remove all of the MPI_LIBRARY
>> definitions (or MPI_LIB, I forget which it is). Also, change the fortran
>> compiler and linker (FC, LOAD) from ifort to mpif90. Then do a "make
>> clean"
>> again before "make install".
>>
>> Good luck!
>> Jason
>>
>> On Mon, Oct 25, 2010 at 5:29 AM, M. Reza Ganjalikhany <
>> ganjalikhany.gmail.com> wrote:
>>
>> > Dear Amber users and experts,
>> >
>> > I want to install pmemd on AMBER10 but I got the following error while
>> I'm
>> > trying to compile it.
>> > My OS: Redhat enterprise 5.2 32bit
>> > MKL: 8.0.1
>> > IFORT: 11.1
>> > INTELMPI:4.0
>> >
>> > My configure script:
>> > ./configure linux_p4 ifort intelmpi bintraj
>> > make install
>> >
>> > Then I got this massage:
>> >
>> > .
>> > .
>> > .
>> > .
>> > .
>> > ifort -c -auto -tpp7 -xW -ip -O3 charmm_gold.f90
>> > ifort: command line remark #10148: option '-tp' not supported
>> > ifort -o pmemd gbl_constants.o gbl_datatypes.o state_info.o
>> file_io_dat.o
>> > mdin_ctrl_dat.o mdin_ewald_dat.o mdin_debugf_dat.o prmtop_dat.o
>> > inpcrd_dat.o
>> > dynamics_dat.o img.o parallel_dat.o parallel.o gb_parallel.o pme_direct.o
>> > pme_recip_dat.o pme_slab_recip.o pme_blk_recip.o pme_slab_fft.o
>> > pme_blk_fft.o pme_fft_dat.o fft1d.o bspline.o pme_force.o pbc.o
>> > nb_pairlist.o nb_exclusions.o cit.o dynamics.o bonds.o angles.o
>> dihedrals.o
>> > extra_pnts_nb14.o runmd.o loadbal.o shake.o prfs.o mol_list.o runmin.o
>> > constraints.o axis_optimize.o gb_ene.o veclib.o gb_force.o timers.o
>> > pmemd_lib.o runfiles.o file_io.o bintraj.o pmemd_clib.o pmemd.o random.o
>> > degcnt.o erfcfun.o nmr_calls.o nmr_lib.o get_cmdline.o master_setup.o
>> > pme_alltasks_setup.o pme_setup.o ene_frc_splines.o gb_alltasks_setup.o
>> > nextprmtop_section.o angles_ub.o dihedrals_imp.o cmap.o charmm.o
>> > charmm_gold.o /home/mohamad/amber10/src/netcdf/lib/libnetcdf.a
>> > /opt/intel/mkl/8.0.1/lib/32/libmkl_ia32.a -L/opt/intel/mkl/8.0.1/lib/32
>> > -lguide -lpthread -L/usr/local/bin/lib64 -lmpi -lmpiif -limf -lsvml
>> > -Wl,-rpath=/opt/intel/impi/
>> > 4.0.0.017/ia32/lib:/opt/intel/Compiler/11.1/059/
>> > ld: cannot find -lmpiif
>> > make[1]: *** [pmemd] Error 1
>> > make[1]: Leaving directory `/home/mohamad/amber10/src/pmemd/src'
>> > make: *** [install] Error 2
>> >
>> > Can anybody help with this error?
>> > I also attached config.h file.
>> >
>> > All the best,
>> > M. Reza
>> >
>> > _______________________________________________
>> > AMBER mailing list
>> > AMBER.ambermd.org
>> > http://lists.ambermd.org/mailman/listinfo/amber
>> >
>> >
>>
>>
>> --
>> Jason M. Swails
>> Quantum Theory Project,
>> University of Florida
>> Ph.D. Graduate Student
>> 352-392-4032
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu Oct 28 2010 - 04:30:03 PDT
