Running NWChem

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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createfile: failed ga_create size=*********
0 2456 Oct 24th 7:31 am
Martijn
EOM-CCSD problem, all excitation energies go to zero
2 1831 Oct 24th 7:25 am
Martijn
Error in NWChem Analysis Module
2 2286 Oct 23rd 6:38 pm
Wjb0920
NAN occurred in NWchem example simulation
2 1902 Oct 23rd 6:37 pm
Wjb0920
Nwchem 6.1 TCE error "tce_hash: key not found 0"
1 2286 Oct 19th 8:14 am
Karol
cyclic constraints
1 1420 Oct 19th 1:48 am
Lixin
problem encountered when running prepare
8 4180 Oct 18th 8:29 pm
Marat
Load of old vectors failed
9 3296 Oct 18th 7:02 pm
Niri
difference of job size
5 2475 Oct 9th 9:11 am
Zfang
SOLVED PDOS f electron state density zero.
3 2915 Oct 9th 7:21 am
Davis68
A trouble with CCSD(T)
1 2326 Oct 3rd 9:08 am
Edoapra
CreateSharedRegion: kr_malloc Numerical result out of range
13 6214 Oct 2nd 11:47 am
Edoapra
Geometry not changing/local energy minima?
0 1572 Oct 1st 10:10 am
Bockisch
Running a test (beginer)
2 2558 Sep 24th 2:55 pm
Edoapra
EOM-CCSDT right-hand side iterations ga_create failure
5 5504 Sep 24th 10:39 am
Edoapra
restarting VSCF calculation
0 1406 Sep 17th 10:43 am
Jdf
running nwchem on different networks (infiniband and our private interconnect)
1 1929 Sep 12th 4:16 pm
Edoapra
TIP3P water model in MD
2 4612 Sep 12th 3:36 pm
Tps
ERROR WHEN ADDING print debug
7 2694 Aug 24th 12:13 pm
Edoapra
one additional core than requested is used in mpi running of nwchem
3 2033 Aug 23rd 6:33 pm
Edoapra
Title length dependence?
1 1977 Aug 23rd 10:46 am
Cchang
Atoms missing from the geometry.
10 4148 Aug 22nd 6:09 pm
Bylaska
rsolv for water in "cosmo"
2 2112 Aug 21st 11:50 pm
Yjleedaniel
Atomic Charges from Car-Parrinello
0 1741 Aug 12th 4:51 pm
Dbinion
NWChem computation: multi-CPU run never converges
4 5017 Aug 6th 3:38 am
Jeronimo

Forum >> NWChem's corner >> Running NWChem
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