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://www.nwchem-sw.org/index.php/Special:AWCforum/st/id54/The_err--the_parallel_runing_b...

So how do nwchem parallel run on a single machine?

Thanks

javacfish
Edited On 7:29:29 AM PST - Fri, Nov 12th 2010 by Javacfish

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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
Edited On 7:09:48 AM PST - Sat, Nov 13th 2010 by Javacfish

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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

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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


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