Nwchem 6.3 running in Parallel


Just Got Here
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
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
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
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
Thanks a lot Hubb. It worked.

Anita


Forum >> NWChem's corner >> Running NWChem