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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Difficulties using the esp module
2 2144 Aug 16th 9:39 am
Guest -
ARMCI infiniband issues x86 intel
4 5298 Aug 9th 12:27 pm
Ssk87
Breaking symmetry in DFT singlet state calculation
7 4790 Jul 26th 6:09 am
Guest -
Input file for GaAs geometry optimization
10 5155 Jul 18th 2:28 pm
Bert
NWChem over Gigabit Ethernet
3 3361 Jul 18th 2:08 pm
Bert
CDFT Jobs Failing After Running for Several Days
1 3748 Jul 6th 5:19 pm
Bert
Armci error 260 cond:0
12 8771 Jul 6th 3:24 pm
Bert
Welcome..
2 2144 Jun 9th 3:46 pm
Marco.stenta
Bad scalability for PW and CPMD calculation on a SGI machine & a benchmark input is needed
0 2487 Jun 5th 7:15 pm
Chiensh
ga_get2eri - cannot allocate buf error
2 3645 May 17th 10:44 am
Guest -
Molecule explodes when running quantum (Born-Oppenheimer) molecular dynamics in parallel
0 2334 May 10th 12:05 pm
Diegoarmino
Running NWCHEM on 2 processors
0 2792 May 10th 6:45 am
Apacheco
QA test fail on the current SVN development version
1 2913 May 5th 1:30 pm
Bert
mpirun makes NWChem run 2 or more independent processes
2 3947 Apr 20th 3:43 am
Lumbrius
sym_geom_project: sym_center_map is inconsistent with requested accuracy
1 5311 Apr 14th 10:59 am
Bert
Can't run in parallel with cc basis sets
1 2349 Apr 7th 2:36 pm
Bert
Running NWchem on CentOs
5 2988 Apr 1st 12:16 pm
Bert
Memory allocation
6 6116 Apr 1st 12:05 pm
Bert
WARNING:armci_set_mem_offset: offset changed 0 to -2097152
0 3434 Mar 30th 10:03 pm
Rostov
TCE Restart
0 2170 Mar 30th 2:42 am
Guest -
DFT SCF procedure
2 10398 Mar 14th 12:41 pm
Guest -
Free energy of a protein.
2 2649 Mar 7th 10:19 pm
Guest -
MP2 on ROHF
1 2338 Mar 2nd 12:04 pm
Bert
Using NWchem binaries on various Linux versions
4 2923 Feb 7th 2:48 pm
Bert
Bug related to MAXVECS in TDDFT module
0 1933 Jan 23rd 4:26 pm
Guest -
g_b indices out of range in NMR shielding calculation
4 3052 Jan 22nd 12:10 am
Guest -

Forum >> NWChem's corner >> Running NWChem
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