Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 151 Dec 14th 1:51 pm
Edoapra

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Breaking symmetry in DFT singlet state calculation
Started By : Guest -
7 3706 Jul 26th 5:09 am
Guest -
Input file for GaAs geometry optimization
Started By : Guest -
10 4025 Jul 18th 1:28 pm
Bert
NWChem over Gigabit Ethernet
Started By : Guest -
3 2876 Jul 18th 1:08 pm
Bert
CDFT Jobs Failing After Running for Several Days
Started By : MCZoerb
1 3028 Jul 6th 4:19 pm
Bert
Armci error 260 cond:0
Started By : Annaj
12 7452 Jul 6th 2:24 pm
Bert
Welcome..
Started By : WikiSysop
2 1713 Jun 9th 2:46 pm
Marco.stenta
Bad scalability for PW and CPMD calculation on a SGI machine & a benchmark input is needed
Started By : Chiensh
0 1740 Jun 5th 6:15 pm
Chiensh
ga_get2eri - cannot allocate buf error
Started By : Guest -
2 3078 May 17th 9:44 am
Guest -
Molecule explodes when running quantum (Born-Oppenheimer) molecular dynamics in parallel
Started By : Diegoarmino
0 1841 May 10th 11:05 am
Diegoarmino
Running NWCHEM on 2 processors
Started By : Apacheco
0 2317 May 10th 5:45 am
Apacheco
QA test fail on the current SVN development version
Started By : Guest -
1 2414 May 5th 12:30 pm
Bert
mpirun makes NWChem run 2 or more independent processes
Started By : Lumbrius
2 2836 Apr 20th 2:43 am
Lumbrius
sym_geom_project: sym_center_map is inconsistent with requested accuracy
Started By : Xiongxiaogen
1 4745 Apr 14th 9:59 am
Bert
Can't run in parallel with cc basis sets
Started By : Guest -
1 1921 Apr 7th 1:36 pm
Bert
Running NWchem on CentOs
Started By : Ekauf
5 2493 Apr 1st 11:16 am
Bert
Memory allocation
Started By : Romaniz
6 5105 Apr 1st 11:05 am
Bert
WARNING:armci_set_mem_offset: offset changed 0 to -2097152
Started By : Rostov
0 2748 Mar 30th 9:03 pm
Rostov
TCE Restart
Started By : Guest -
0 1674 Mar 30th 1:42 am
Guest -
DFT SCF procedure
Started By : Guest -
2 9416 Mar 14th 11:41 am
Guest -
Free energy of a protein.
Started By : Guest -
2 2195 Mar 7th 9:19 pm
Guest -
MP2 on ROHF
Started By : GarciaFHI
1 1908 Mar 2nd 11:04 am
Bert
Using NWchem binaries on various Linux versions
Started By : Guest -
4 2347 Feb 7th 1:48 pm
Bert
Bug related to MAXVECS in TDDFT module
Started By : Guest -
0 1485 Jan 23rd 3:26 pm
Guest -
g_b indices out of range in NMR shielding calculation
Started By : Guest -
4 2513 Jan 21st 11:10 pm
Guest -
DFT optimization error for dimers and Platonic solid
Started By : Shmakov I. A.
0 2583 Jan 21st 7:37 am
Shmakov I. A.
geom_rtdb_load: not found or rtdb corrupt
Started By : Xiaoshu
1 2676 Jan 11th 3:10 pm
Guest -

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