Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1712 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
A trouble with CCSD(T)
Started By : Iwatasuehiro
1 1623 Oct 3rd 8:08 am
Edoapra
CreateSharedRegion: kr_malloc Numerical result out of range
Started By : DBauer
13 5518 Oct 2nd 10:47 am
Edoapra
Geometry not changing/local energy minima?
Started By : Bockisch
0 1403 Oct 1st 9:10 am
Bockisch
Running a test (beginer)
Started By : Spring
2 2237 Sep 24th 1:55 pm
Edoapra
EOM-CCSDT right-hand side iterations ga_create failure
Started By : Jeronimo
5 5153 Sep 24th 9:39 am
Edoapra
restarting VSCF calculation
Started By : Jdf
0 1193 Sep 17th 9:43 am
Jdf
running nwchem on different networks (infiniband and our private interconnect)
Started By : Ruchir
1 1739 Sep 12th 3:16 pm
Edoapra
TIP3P water model in MD
Started By : Omen
2 3971 Sep 12th 2:36 pm
Tps
ERROR WHEN ADDING print debug
Started By : Roycuevas
7 2353 Aug 24th 11:13 am
Edoapra
one additional core than requested is used in mpi running of nwchem
Started By : Jtravers
3 1790 Aug 23rd 5:33 pm
Edoapra
Title length dependence?
Started By : Cchang
1 1690 Aug 23rd 9:46 am
Cchang
Atoms missing from the geometry.
Started By : Davis68
10 3584 Aug 22nd 5:09 pm
Bylaska
rsolv for water in "cosmo"
Started By : Ysjho
2 1807 Aug 21st 10:50 pm
Yjleedaniel
Atomic Charges from Car-Parrinello
Started By : Dbinion
0 1508 Aug 12th 3:51 pm
Dbinion
NWChem computation: multi-CPU run never converges
Started By : Jeronimo
4 4601 Aug 6th 2:38 am
Jeronimo
NWChem Slower with Multithreading?
Started By : DouDou
1 2041 Aug 2nd 9:53 am
Edoapra
Running a Parallel Job
Started By : DouDou
7 2896 Aug 1st 11:52 am
DouDou
Runtime database errors
Started By : Tennisace143
3 2501 Jul 30th 10:07 am
Edoapra
Memory Consumption CISD/CCSD
Started By : Ch
3 2469 Jul 26th 12:08 am
Ch
IR-MP2 Calculation stops with error ival=10
Started By : Johannes
4 4869 Jul 19th 3:06 pm
Johannes
restarting COSMO calculation
Started By : Martijn
4 1942 Jul 18th 7:37 am
Martijn
Orbital swapping problem
Started By : Bock788
8 2921 Jul 16th 4:46 pm
Bert
Run time error on multinode runs.
Started By : Perera
1 1981 Jul 16th 3:33 pm
Karol
grid_list: Too many quadrature shells
Started By : Vmeunier
2 1538 Jul 2nd 2:19 pm
Vmeunier
On entry to DGEMM parameter number 3 had an illegal value
Started By : Lmyiop
1 6872 Jul 2nd 1:25 pm
Bert

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