Hi Jun,
It looks like the include paths are not getting picked up correctly. Try the
following:
1) Check what the command:
which mpif90
returns the path you expect.
2) Edit the pmemd config.h file
i) Change all occurrences of ifort to mpif90
ii) Change all occurrences of gcc to mpicc
3) Take a look at MPI_HOME in config.h, make sure it points to the correct
place.
4) Edit MPI_LIBS = line so it is blank
5) make clean
make
make install
Good luck,
Ross
> -----Original Message-----
> From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On
> Behalf Of Jun Dong
> Sent: Friday, July 10, 2009 9:06 AM
> To: amber.ambermd.org
> Subject: [AMBER] Need help for PMEMD 10 installation
>
> Dear AMBER 10 developers,
> I am trying to install PMEMD 10 on our REDHAT linux 64 bit computer
> with ifort compiler.
>
> ./configure linux_em64t ifort mpich
> Intel ifort compiler found; version information:
> Version 10.0
> configure assumes Intel MKL is installed in
> /raid/1/software/linux/compiler/mkl/9.1.023
> File config_data/fft.pubfft being used...
> File config_data/linux_em64t.ifort being used...
> File config_data/interconnect.mpich being used...
> configure assumes mpich files are in /raid/1/software/AMBER/openmpi.
> PMEMD Configurate successfully completed.
> [dong.coke pmemd]$ make
> cd src && make all
> make[1]: Entering directory
> `/raid/1/software/AMBER/amber10/src/pmemd/src'
> /lib/cpp -traditional -P -I/raid/1/software/AMBER/openmpi/include -
> DPUBFFT -DMPI -DSLOW_NONBLOCKING_MPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -
> DDIRFRC_NOVEC -DMKL -DFFTLOADBAL_2PROC gbl_constants.fpp
> gbl_constants.f90
> ifort -c -auto -tpp7 -xP -ip -O3 gbl_constants.f90
> ifort: command line remark #10148: option '-tp' not supported
> /lib/cpp -traditional -P -I/raid/1/software/AMBER/openmpi/include -
> DPUBFFT -DMPI -DSLOW_NONBLOCKING_MPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -
> DDIRFRC_NOVEC -DMKL -DFFTLOADBAL_2PROC gbl_datatypes.fpp
> gbl_datatypes.f90
> ifort -c -auto -tpp7 -xP -ip -O3 gbl_datatypes.f90
> ifort: command line remark #10148: option '-tp' not supported
> /lib/cpp -traditional -P -I/raid/1/software/AMBER/openmpi/include -
> DPUBFFT -DMPI -DSLOW_NONBLOCKING_MPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -
> DDIRFRC_NOVEC -DMKL -DFFTLOADBAL_2PROC state_info.fpp state_info.f90
> ifort -c -auto -tpp7 -xP -ip -O3 state_info.f90
> ifort: command line remark #10148: option '-tp' not supported
> /lib/cpp -traditional -P -I/raid/1/software/AMBER/openmpi/include -
> DPUBFFT -DMPI -DSLOW_NONBLOCKING_MPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -
> DDIRFRC_NOVEC -DMKL -DFFTLOADBAL_2PROC file_io_dat.fpp file_io_dat.f90
> ifort -c -auto -tpp7 -xP -ip -O3 file_io_dat.f90
> ifort: command line remark #10148: option '-tp' not supported
> /lib/cpp -traditional -P -I/raid/1/software/AMBER/openmpi/include -
> DPUBFFT -DMPI -DSLOW_NONBLOCKING_MPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -
> DDIRFRC_NOVEC -DMKL -DFFTLOADBAL_2PROC pmemd_lib.fpp pmemd_lib.f90
> ifort -c -auto -tpp7 -xP -ip -O3 pmemd_lib.f90
> ifort: command line remark #10148: option '-tp' not supported
> fortcom: Error: pmemd_lib.f90, line 111: Cannot open include file
> 'mpif-common.h'
> include 'mpif-common.h'
> --------------^
> fortcom: Error: pmemd_lib.f90, line 226: Cannot open include file
> 'mpif-common.h'
> include 'mpif-common.h'
> --------------^
> fortcom: Error: pmemd_lib.f90, line 149: This name does not have a
> type, and must have an explicit type. [MPI_COMM_WORLD]
> call mpi_comm_rank(mpi_comm_world, mytaskid, err_ret_code)
> ---------------------^
> compilation aborted for pmemd_lib.f90 (code 1)
> make[1]: *** [pmemd_lib.o] Error 1
> make[1]: Leaving directory
> `/raid/1/software/AMBER/amber10/src/pmemd/src'
> make: *** [all] Error 2
>
> Please help!!!
> Many thanks,
> Jun Dong
> Division of Structural Biology
> The Wellcome Trust Centre for Human Genetics
> Oxford University
> Roosevelt Drive
> Oxford
> OX3 7BN
> Tel: 01865 287558
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
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Received on Fri Jul 10 2009 - 10:11:17 PDT
