[AMBER] Performed MMPBSA.py.MPI failed in Amber16 with Ambertools 17

From: JiYuan Liu <liujiyuan.nwafu.edu.cn>
Date: Sat, 19 Aug 2017 01:28:05 +0800 (GMT+08:00)

Dear Amber developer,

I have compiled amber16 with ambertools17 in serial and parallel successfully that used mpich2 v3.1.4, but when I performed MMPBSA.py.MPI, it displayed the error "could not import mpi4py package ! use serial version or instal mpi4py", then I typed the command "from mpi4py import MPI", it also displayed a error "/amber16/lib/python2.7/site-packages/mpi4py/MPI.so:undefined symbol:MPI_File_iread_at_all.

Btw, I configured the mpich2 with the commmand "./configure CC=icc CXX=icpc FC=ifort F77=ifort CFLAGS="-fPIC" CXXFLAGS="-fPIC" FFLAGS="-fPIC" --enable-shared --prefix=/usr/local/mpich2".

Another question is how to install amber12 with ambertools13 in the cuda version on RHEL7.3, I have tried, but failed since the cuda verion 5.5 could not be installed on RHEL7.3.

Would you help me to solve the two problems above, many thanks in advance!

Kindest regards


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Received on Fri Aug 18 2017 - 10:30:04 PDT
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