From NWChem
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| 8:22:47 AM PST - Fri, Nov 12th 2010 |
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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
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Edited On 8:29:29 AM PST - Fri, Nov 12th 2010 by Javacfish
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Clicked A Few Times
Threads 6
Posts 9
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| 10:44:16 PM PST - Fri, Nov 12th 2010 |
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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
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Edited On 8:09:48 AM PST - Sat, Nov 13th 2010 by Javacfish
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| 9:33:00 AM PST - Sat, Nov 27th 2010 |
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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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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 597
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| 2:28:04 PM PST - Wed, Dec 1st 2010 |
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Quote: Nov 27th 4:33 pmi 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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