Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3252 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5339 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Input file for GaAs geometry optimization
Started By : Guest -
10 4864 Jul 18th 2:28 pm
Bert
NWChem over Gigabit Ethernet
Started By : Guest -
3 3184 Jul 18th 2:08 pm
Bert
CDFT Jobs Failing After Running for Several Days
Started By : MCZoerb
1 3556 Jul 6th 5:19 pm
Bert
Armci error 260 cond:0
Started By : Annaj
12 8375 Jul 6th 3:24 pm
Bert
Welcome..
Started By : WikiSysop
2 2006 Jun 9th 3:46 pm
Marco.stenta
Bad scalability for PW and CPMD calculation on a SGI machine & a benchmark input is needed
Started By : Chiensh
0 2217 Jun 5th 7:15 pm
Chiensh
ga_get2eri - cannot allocate buf error
Started By : Guest -
2 3469 May 17th 10:44 am
Guest -
Molecule explodes when running quantum (Born-Oppenheimer) molecular dynamics in parallel
Started By : Diegoarmino
0 2124 May 10th 12:05 pm
Diegoarmino
Running NWCHEM on 2 processors
Started By : Apacheco
0 2620 May 10th 6:45 am
Apacheco
QA test fail on the current SVN development version
Started By : Guest -
1 2756 May 5th 1:30 pm
Bert
mpirun makes NWChem run 2 or more independent processes
Started By : Lumbrius
2 3563 Apr 20th 3:43 am
Lumbrius
sym_geom_project: sym_center_map is inconsistent with requested accuracy
Started By : Xiongxiaogen
1 5103 Apr 14th 10:59 am
Bert
Can't run in parallel with cc basis sets
Started By : Guest -
1 2175 Apr 7th 2:36 pm
Bert
Running NWchem on CentOs
Started By : Ekauf
5 2835 Apr 1st 12:16 pm
Bert
Memory allocation
Started By : Romaniz
6 5776 Apr 1st 12:05 pm
Bert
WARNING:armci_set_mem_offset: offset changed 0 to -2097152
Started By : Rostov
0 3220 Mar 30th 10:03 pm
Rostov
TCE Restart
Started By : Guest -
0 1984 Mar 30th 2:42 am
Guest -
DFT SCF procedure
Started By : Guest -
2 10003 Mar 14th 12:41 pm
Guest -
Free energy of a protein.
Started By : Guest -
2 2466 Mar 7th 10:19 pm
Guest -
MP2 on ROHF
Started By : GarciaFHI
1 2165 Mar 2nd 12:04 pm
Bert
Using NWchem binaries on various Linux versions
Started By : Guest -
4 2697 Feb 7th 2:48 pm
Bert
Bug related to MAXVECS in TDDFT module
Started By : Guest -
0 1760 Jan 23rd 4:26 pm
Guest -
g_b indices out of range in NMR shielding calculation
Started By : Guest -
4 2847 Jan 22nd 12:10 am
Guest -
DFT optimization error for dimers and Platonic solid
Started By : Shmakov I. A.
0 3036 Jan 21st 8:37 am
Shmakov I. A.
geom_rtdb_load: not found or rtdb corrupt
Started By : Xiaoshu
1 3269 Jan 11th 4:10 pm
Guest -
Scaling of processor vs. number of atoms
Started By : Ram
3 2753 Jan 11th 4:01 pm
Bert

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