Below is a list of the known bugs in NWChem 4.1. If you believe
that you have found bugs that are not listed here, please
send your bug report using the correct channel listed in the
Reporting Problems with NWChem page.
The user will get a fatal error when compiling
nwchem/src/util/errquit.F that can be resolved by removing
the -DJOBTIMEPATH definition in the GNUmakefile in the util directory.
A better solution is to upgrade to at least workshop 5.0.
Some versions of True64 Compaq Fortran default f77 to point to f90 and
the compile will break because of problems with cpp and f90. This has
been reported for V5.3-915. There are three known solutions:
MP2 optimizations that are performed with the direct option can
have problems with CPHF convergence. In this case, the user is
advised to use the default options which is a semi-direct calculation.
Medium and large size calculation under Linux produce NaNs
2.2 Linux kernels are known to produce random wrong
floating point arithmetic (eventually causing NaNs), see for example:
http://www.ccl.net/cgi-bin/ccl/message.cgi?2000+06+06+002
http://www.ccl.net/cgi-bin/ccl/message.cgi?2001+02+23+012
BUG: Global FPU corruption in 2.2
Re: BUG: Global FPU corruption in 2.2
We have experienced the same problems running NWChem with a 2.2.x kernel.
This is likely due to FPU problems that has been fixed in kernel
2.2.20 and in the 2.4 series.
To fix the problem, we strongly suggest you to install 2.4.x
kernels available at
http://www.kernel.org/pub/linux/kernel/v2.4/
or to upgrade your 2.2 kernel to version 2.2.20, whose source is
available at
http://www.kernel.org/pub/linux/kernel/v2.2/linux-2.2.20.tar.gz
GM versions before 1.3 cause compilation errors
If you are using a version of GM more recent than 1.3, you are going to experience a
compilation error, to avoid this you need to edit
$NWCHEM_TOP/src/tools/armci/src/myrinet.c adding this line
#define GM_STRONG_TYPES 0
just before
#include "gm.h"