Running NWChem

Announcement's	Replies	Views	Last Action
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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Thread Title	Replies	Views	Last Action
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 -

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