How do nwchem parallel run on a single machine

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Hello everyone,

The nwchem is compiled with MPICH, and I run it on my single computer:

mpirun -np 8 nwchem test.nw

it needs "rsh or ssh", but my computer is single.

So I try another method:

"parallel nwchem test.nw"

the err also happens as below link:
http://nwchemgit.github.io/Special_AWCforum/st/id54/The_err--the_parallel_runing_b...

So how do nwchem parallel run on a single machine?

Thanks

javacfish

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10:44:16 PM PST - Fri, Nov 12th 2010
I check the version of MPICH, now it is the same with MPICH2. So there is something wrong with it. Therefore, I recomment OpenMPI (http://www.open-mpi.org/). That is all

9:33:00 AM PST - Sat, Nov 27th 2010
i intend to use nwchem. i have two questions. will it run on a single machine (serial, not parallel)? does nwchem has the capability to constrain certain coordinates like angles avoiding the z-matrix style input? thanks

Forum Vet

2:28:04 PM PST - Wed, Dec 1st 2010
Quote: Nov 27th 4:33 pm i intend to use nwchem. i have two questions. will it run on a single machine (serial, not parallel)? does nwchem has the capability to constrain certain coordinates like angles avoiding the z-matrix style input? thanks Answers are yes and yes. NWChem runs fine in serial. Yes, you do not have to input structures using the z-matrix. The code will generate internal coordinates which can be constrained. Bert