Running NWChem

From NWChem

Topics related to running NWChem
Jump to: navigation, search

Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1087 Dec 14th 2:51 pm
Edoapra

Jump to page 1Prev 2533Next 25Last
Thread Title Replies Views Last Action
Armci error 260 cond:0
Started By : Annaj
12 7829 Jul 6th 3:24 pm
Bert
Welcome..
Started By : WikiSysop
2 1818 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 1873 Jun 5th 7:15 pm
Chiensh
ga_get2eri - cannot allocate buf error
Started By : Guest -
2 3267 May 17th 10:44 am
Guest -
Molecule explodes when running quantum (Born-Oppenheimer) molecular dynamics in parallel
Started By : Diegoarmino
0 1935 May 10th 12:05 pm
Diegoarmino
Running NWCHEM on 2 processors
Started By : Apacheco
0 2435 May 10th 6:45 am
Apacheco
QA test fail on the current SVN development version
Started By : Guest -
1 2522 May 5th 1:30 pm
Bert
mpirun makes NWChem run 2 or more independent processes
Started By : Lumbrius
2 3056 Apr 20th 3:43 am
Lumbrius
sym_geom_project: sym_center_map is inconsistent with requested accuracy
Started By : Xiongxiaogen
1 4855 Apr 14th 10:59 am
Bert
Can't run in parallel with cc basis sets
Started By : Guest -
1 1996 Apr 7th 2:36 pm
Bert
Running NWchem on CentOs
Started By : Ekauf
5 2601 Apr 1st 12:16 pm
Bert
Memory allocation
Started By : Romaniz
6 5343 Apr 1st 12:05 pm
Bert
WARNING:armci_set_mem_offset: offset changed 0 to -2097152
Started By : Rostov
0 2939 Mar 30th 10:03 pm
Rostov
TCE Restart
Started By : Guest -
0 1809 Mar 30th 2:42 am
Guest -
DFT SCF procedure
Started By : Guest -
2 9610 Mar 14th 12:41 pm
Guest -
Free energy of a protein.
Started By : Guest -
2 2286 Mar 7th 10:19 pm
Guest -
MP2 on ROHF
Started By : GarciaFHI
1 1987 Mar 2nd 12:04 pm
Bert
Using NWchem binaries on various Linux versions
Started By : Guest -
4 2453 Feb 7th 2:48 pm
Bert
Bug related to MAXVECS in TDDFT module
Started By : Guest -
0 1578 Jan 23rd 4:26 pm
Guest -
g_b indices out of range in NMR shielding calculation
Started By : Guest -
4 2638 Jan 22nd 12:10 am
Guest -
DFT optimization error for dimers and Platonic solid
Started By : Shmakov I. A.
0 2784 Jan 21st 8:37 am
Shmakov I. A.
geom_rtdb_load: not found or rtdb corrupt
Started By : Xiaoshu
1 2877 Jan 11th 4:10 pm
Guest -
Scaling of processor vs. number of atoms
Started By : Ram
3 2499 Jan 11th 4:01 pm
Bert
how to read in the result MO from the last calculation?
Started By : Guest -
5 2214 Jan 11th 3:46 pm
Bert
Regarding running nwchem
Started By : Deepak1032
3 2445 Jan 8th 11:46 pm
Shmakov I. A.
Specifying regions for QMMM calculations
Started By : Antimon
1 1612 Jan 7th 1:18 pm
Antimon

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 2533Next 25Last



Who's here now Members 0 Guests 0 Bots/Crawler 12


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC