Compiling NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1373 Dec 14th 2:51 pm
Edoapra

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Building NWChem on cray failed
Started By : Sssmr
5 2098 Jan 15th 2:48 pm
Edoapra
QA tests and verification for nwchem 6.5 and hess/vib modules1 2
Started By : Statics
16 8383 Jan 2nd 3:44 pm
Edoapra
Compile Nwchem 6.5 with Intel MPI
Started By : Extremis
2 2413 Dec 31st 5:43 pm
Extremis
HWLoc on multi-core Opteron defect - how to tell NWChem to choose other MPI packages
Started By : Semmen
1 1821 Dec 23rd 11:16 am
Edoapra
Compiling with MPICH
Started By : Semmen
2 1882 Dec 23rd 11:14 am
Edoapra
Compiling NWCHEM with Python 3.4
Started By : Semmen
1 1771 Dec 23rd 11:07 am
Edoapra
Build_nwchem script for MELLANOX
Started By : Semmen
0 1346 Dec 20th 7:47 am
Semmen
MA fatal error: MA_sizeof: invalid datatype: 343597384693
Started By : Eenjoyzoo
5 2271 Dec 13th 7:55 pm
Eenjoyzoo
NWchem 6.1 with CCSDTQ and CCSDTLR
Started By : Marcinz
2 2727 Dec 10th 9:42 am
Jhammond
having some problems with 6.1.1 and qlogic openmpi1 2
Started By : Michael tn
16 9831 Dec 10th 9:21 am
Jhammond
Linking NWChem against Intel's MKL
Started By : DouDou
6 5438 Dec 10th 9:11 am
Jhammond
Compilation error in CRAY XE6 with nwchem version 6.3
Started By : Jahir123
3 1208 Nov 22nd 3:03 am
Jahir123
Depend.x file in compilation of software
Started By : Ramadavidgroup
0 968 Nov 13th 11:21 pm
Ramadavidgroup
NWChem 6.5 and Intel Xeon Phis with intel 14.0.3 and intelmpi 4.1.3
Started By : Chrisn77
7 2401 Nov 12th 4:29 am
Chrisn77
How to make quadratical ROHF converge in cr_eomccsd_t_xmem calculation?
Started By : Xiongyan21
1 1168 Nov 6th 7:33 pm
Xiongyan21
compile with ifort, openmpi, ib
Started By : Ysagon
2 2376 Oct 28th 8:19 am
Ysagon
f77 and mpif77 is conflict - Not properly synchronize with make file
Started By : Jaikumar
7 2201 Oct 24th 3:27 pm
Edoapra
Are the patches already included in the source code or necessary to be installed?
Started By : Xiongyan21
2 1436 Oct 17th 7:36 pm
Xiongyan21
Global Array Toolkit Compilation Errors on Mac OS X 10.9.5
Started By : Xiongyan21
3 1666 Oct 16th 8:57 am
Xiongyan21
Cygwin not compiling - Nwchem-6.5.revision26243-src.2014-09-10
Started By : Nwchem username
5 2198 Sep 25th 1:27 pm
Edoapra
compile nwchem-6.3 with mkl (blas e lapack) sequential
Started By : Alfcanova
3 2883 Sep 24th 2:31 pm
Gabe
Error message in compiling nwchem with mpi
Started By : Cmjohns6
4 2794 Sep 24th 11:27 am
Edoapra
building NWChem with Intel 14.0 and OpenMPI 1.6.5
Started By : Miahw
5 1537 Sep 23rd 3:04 pm
Edoapra
NWChem failing to run on IB nodes
Started By : Miahw
3 1505 Sep 23rd 8:56 am
Edoapra
How to use ARMCI_NETWORK for NWChem 6.3 on SGI ICE X
Started By : Frank d
13 4040 Sep 23rd 2:46 am
Jhammond

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