Nwchem 6.3 running in Parallel

Just Got Here

4:43:59 AM PDT - Thu, Jul 11th 2013
Hi, I am trying to run NWCHEM 6.3 on the cluster but I cannot scale beyond 64 processors. Has anyone scaled it beyond that . Do we need to give some option during configuring NWCHEM . The error message I am getting is : /opt/ogs/default/common/cms/cms_prolog: line 36: /opt/crl/actman/pending/3061: No such file or directory /opt/ogs/default/common/cms/cms_prolog: line 52: /opt/crl/actman/scripts/pre_run.sh: No such file or directory

Forum Regular

12:12:41 PM PDT - Thu, Jul 11th 2013
Hi Anita, The error messages you are reporting do not seem to be related to anything that is part of NWChem. It seems to me that there is an issue with how things are set up on the cluster you are trying to use. What is the machine you are trying to use? Huub

Just Got Here

11:49:32 PM PDT - Tue, Jul 16th 2013

Issue while running NWCHEM on more number of processors

Hi, Hubb,

Yes that was cluster issues and that is being solved.Thanks.

Now I am getting the following error when I try to run my input file on 128 processors. The same input file ran successfully on 64 processors.

Input file:

start 26dnt

title "2,6-Dinitrotoluene by B3LYP-DFT"

echo
scratch_dir /tmp
memory total 1792 mb

geometry units angtroms print xyz autosym

 C        1.13770        0.03570        0.50670

 C        1.03450       -1.25080        0.00230

 C        0.02110        0.85570        0.54600

 C       -0.18530       -1.71650       -0.46270

 C       -1.19840        0.38990        0.08030

 C       -1.30180       -0.89650       -0.42400

 C        0.13540        2.25640        1.09510

 N        2.43210        0.53000        0.99810

 N       -2.38220        1.26100        0.12130

 O       -3.45740        0.85070       -0.28240

 O       -2.27800        2.41370        0.50610

 O        3.40730       -0.20310        0.98980

 O        2.55170        1.69690        1.33330

 H        1.92920       -1.90860       -0.02930

 H       -0.26810       -2.74810       -0.86680

 H       -2.27920       -1.27010       -0.79710

 H        0.39630        2.95610        0.27240

 H       -0.83510        2.55820        1.54410

 H        0.92950        2.28560        1.87170

end
driver

linopt 0

maxiter 200

end

basis spherical

  H library d-aug-cc-pvdz

  O library d-aug-cc-pvdz

  N library d-aug-cc-pvdz

  C library d-aug-cc-pvdz

 end

dft

 xc b3lyp

 iterations 200

end
ecce_print 26dnt.ecce.out
task dft optimize
task dft energy
charge 1
dft

xc b3lyp

mult 2

odft

end
task dft energy

Error:

Parallel integral file used  196554 records with       0 large values

------------------------------------------------------------------------

driver: task_gradient failed        0

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section:

0:0:driver: task_gradient failed:: -1
(rank:0 hostname:n101 pid:3015):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0

driver: task_gradient failed        0

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

Forum Vet

11:02:22 AM PDT - Wed, Jul 17th 2013
Anita Here is what can get this system to converge: 1) do first a Hartree-Fock calculation, then use the HF molecular orbitals to start the DFT B3LYP calculation 2) Your symmetry is very close to Cs. A bit of manipulation gets you there. Here is the modified input following the two suggestions that I have just mentioned. Cheers, Edo ======================= start 26dnt title "2,6-Dinitrotoluene by B3LYP-DFT" echo scratch_dir /tmp memory total 1192 mb noverify geometry units angtroms print xyz autosym C 0.34506906 -0.00778468 -1.2005 C 1.73054057 0.01370338 -1.2005 C -0.34746133 -0.01897714 0.00000000 C 2.42281255 0.02427087 0.00000000 C 0.34506906 -0.00778468 1.2005 C 1.73054057 0.01370338 1.2005 C -1.85610551 -0.04194054 0.00000000 N -0.38971017 -0.01774911 -2.4739 N -0.38971017 -0.01774911 2.4739 O 0.21997195 -0.02576942 3.53030374 O -1.60712515 0.05406579 2.4739 O 0.21997195 -0.02576942 -3.53030374 O -1.60712515 0.05406579 -2.4739 H 2.28599047 0.02248751 -2.16262574 H 3.53369701 0.04120014 0.00000000 H 2.28599047 0.02248751 2.16262574 H -2.24192611 0.99997900 0.00000000 H -2.21807403 -0.57077608 0.90765694 H -2.21807403 -0.57077608 -0.90765694 end driver linopt 0 maxiter 200 end basis spherical H library d-aug-cc-pvdz O library d-aug-cc-pvdz N library d-aug-cc-pvdz C library d-aug-cc-pvdz end dft xc hfexch iterations 200 vectors input atomic output hf.mos end task dft ignore dft xc b3lyp vectors input hf.mos output b3lyp.mos end task dft ecce_print 26dnt.ecce.out task dft optimize task dft energy charge 1 dft xc b3lyp mult 2 odft end task dft energy

Just Got Here

4:34:54 AM PDT - Fri, Jul 19th 2013
Thanks a lot Hubb. It worked. Anita

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Nwchem 6.3 running in Parallel

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