On Thu, Oct 11, 2012 at 1:10 PM, mehdi bagherpoor <ms.nightsky.gmail.com>wrote:
> Dear all,
> I am using Amber software for DNA simulation (Amber10).
>
> Specially I need to install pmemd.
> but in install process following error is occur:
> *
> mehdi.mehdi-VPCS13DGX ~*/amber10/src/pmemd $ ./configure linux_em64t ifort
> intelmpi
> Intel ifort compiler found; version information:
> ifort version 12.1.0
> Use Intel MKL? (better performance) (answer yes or no):
> yes
> Please enter name of directory where Intel MKL files are installed:
> /opt/intel/mkl
> File config_data/fft.pubfft being used...
> File config_data/linux_em64t.ifort being used...
> File config_data/interconnect.intelmpi being used...
> Please enter directory where intelmpi mpi files are installed:
> /usr/bin
> PMEMD Configurate successfully completed.
>
> *mehdi.mehdi-VPCS13DGX ~*/amber10/src/pmemd $ sudo make install
> [sudo] password for mehdi:
> cd src && make install
> make[1]: Entering directory `/home/mehdi/amber10/src/pmemd/src'
> /lib/cpp -traditional -P -I/usr/bin/include -DPUBFFT -DMPI -DDIRFRC_EFS
> -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL -DFFTLOADBAL_2PROC pmemd_lib.fpp
> pmemd_lib.f90
> *pmemd_lib.fpp:40:0: fatal error: mpif.h: No such file or directory*
> compilation terminated.
> make[1]: *** [pmemd_lib.o] Error 1
> make[1]: Leaving directory `/home/mehdi/amber10/src/pmemd/src'
> make: *** [install] Error 2
>
> I dont know how solve this error?
>
You need to set $MPI_HOME that points to your MPI installation. Then, you
will have to modify your config.h file and replace "ifort" with "mpif90".
However, you should strongly consider upgrading, since Amber 10 is now ~4
or 5 years old at this point, and the installation procedure for Amber 12
has dramatically improved.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Oct 11 2012 - 05:30:06 PDT
