AMBER Archive (2004)

Subject: Re: AMBER: problems with mpich

From: Viktor Hornak (
Date: Fri May 28 2004 - 14:00:15 CDT

Dear Chen,

you might want to have a look at:
which details the configuration of MPICH and amber8 for compiling on
linux clusters.
Basically, extracting as much as I can from your e-mails, you should
only need to do something

export AMBERHOME=/nfs/s1r1p2/xinchen/amber8
export MPICH_HOME=/usr/local/mpich/1.2.5..12
(MPICH_HOME should point to the 'root' of MPICH installation, i.e. subdirectories such as bin/, lib/ etc. are expected to be found where it points)
./configure -mpich ifort
make clean
make parallel

Are you sure you're using MPICH libraries? It looks (from your path to MPI) like you might be using myrinet. In that case you need to consult your system administrator to see what's the correct setup for MPI libraries.


David A. Case wrote:

>On Fri, May 28, 2004, Chen Yongzhi wrote:
>>I used the following commands:
>>./configure -mpich ifort
>>LOADLIB= $(MPICH_HOME) (in config.h)
>Why did you do the above? If you set MPICH_HOME correctly, there should
>be no need to do the above (and in fact, as you found, that will not work).
>Look in your config.h to see what LOADLIB is being set to, and if it is
>being set correctly. It might be that you would need to edit it (probably
>not!), but certainly not set it to MPICH_HOME.
>[I will stop posting on this; others are much better at debugging linux
>cluster problems....]

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