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?
Now I am wandering if you could advise me a method.
I would appreciate your help.
Looking forward to hearing from you.
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Received on Thu Oct 11 2012 - 04:30:03 PDT
