AMBER Archive (2009)

Subject: RE: [AMBER] Need help for PMEMD 10 installation

From: Jun Dong (
Date: Mon Jul 13 2009 - 13:10:34 CDT

Dear Ross,
I recompile openmpi-1.3.2 using ifort. Then use its mpif90 and mpicc to compile pmemd,
./configure linux_em64t ifort mpich
/lib/cpp -traditional -P -I/raid/1/software/AMBER/openmpiifort/include -DPUBFFT -DMPI -DSLOW_NONBLOCKING_MPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL -DFFTLOADBAL_2PROC get_cmdline.fpp get_cmdline.f90
mpif90 -c -auto -tpp7 -xP -ip -O3 get_cmdline.f90
ifort: command line remark #10148: option '-tp' not supported
/lib/cpp -traditional -P -I/raid/1/software/AMBER/openmpiifort/include -DPUBFFT -DMPI -DSLOW_NONBLOCKING_MPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL -DFFTLOADBAL_2PROC master_setup.fpp master_setup.f90
mpif90 -c -auto -tpp7 -xP -ip -O3 master_setup.f90
ifort: command line remark #10148: option '-tp' not supported
/lib/cpp -traditional -P -I/raid/1/software/AMBER/openmpiifort/include -DPUBFFT -DMPI -DSLOW_NONBLOCKING_MPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL -DFFTLOADBAL_2PROC pmemd.fpp pmemd.f90
mpif90 -c -auto -tpp7 -xP -ip -O3 pmemd.f90
ifort: command line remark #10148: option '-tp' not supported
/lib/cpp -traditional -P -I/raid/1/software/AMBER/openmpiifort/include -DPUBFFT -DMPI -DSLOW_NONBLOCKING_MPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL -DFFTLOADBAL_2PROC erfcfun.fpp erfcfun.f90
mpif90 -c -auto -tpp7 -xP -ip -O3 erfcfun.f90
ifort: command line remark #10148: option '-tp' not supported
mpif90 -o pmemd gbl_constants.o gbl_datatypes.o state_info.o file_io_dat.o mdin_ctrl_dat.o mdin_ewald_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 /raid/1/software/linux/compiler/mkl/9.1.023/lib/em64t/libmkl_em64t.a -L/raid/1/software/linux/compiler/mkl/9.1.023/lib/em64t -lguide -lpthread -L/raid/1/software/AMBER/openmpiifort/lib -lmpich -limf -lsvml -Wl,-rpath=/raid/1/software/
ld: cannot find -lmpich
make[1]: *** [pmemd] Error 1
make[1]: Leaving directory `/raid/1/software/AMBER/amber10/src/pmemd/src'
make: *** [all] Error 2

I just wonder if there is a precompiled pmemd for linux 64 bit with openmpi that can be downloaded. Since it is not so easy to compile.
Many thanks,

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