Below is a list of the known bugs in NWChem 4.0 and 4.0.1. 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:
The PeIGS code is automatically picking up the architecture it is being
compiled on for LAPI (SP) builds, thus causing problems with cross-compiling.
This is now fixed in version 4.0.1.
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.
MD restart files are overwritten
Every time the prepare module was run, the restart file was written at the end.
This also was done if this is not strictly needed. As a result the history
of the restart file was lost. This does not cause anything to break, but
during a set of simulations, the history is lost if, for example, the restart
file was converted into a PDB formatted file.
This is now fixed in version 4.0.1.
DFT Open-shell calculation with the Exchange functionals
xpbe96 and xperdew91 produce wrong gradients
There is a problem with the code only when running open-shell calculations
with these two functionals.
A way to avoid this problem is to introduce the
following line in the input file:
set "dft:weight derivatives" f
However, gradients are going to be less accurate since the XC grid derivatives
will not be included. The user is encouraged to use the GRID keyword
in the DFT block to increase the accuracy of the grid.
A fix for this problem will be available for the next release.
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"
DFT calculations on molecules containg ghost atoms fail
Because of bugs in the new XC grid schem available in NWChem 4.0, DFT
calculations on molecules containg ghost atoms fail.
To revert back to the old XC grid scheme and avoid the problem, insert the
following line in the dft field
grid old
If you have the NWChem source code, you can apply the following
patch
(that you can save by clicking on it with the right mouse button) by following these steps
1) cd $NWCHEM_TOP/src/nwdft/grid
2) patch -p0 < gridbq.patch
3) make
4) cd ../..
5) make link
A fix for this problem will be available for the next release.
I am getting an "There are insufficient internal variables"
error
If you have a chemical system that has "sensitive" internal
coordinates, the B and B inverse code can have problems. By
sensitive, we mean that a small change in one internal coordinate
has a large effect on the cartesian or internal coordinates of other
atoms.
A modification will be available for the next
release which makes the code a bit less sensitive to this problem.
NOTE: Even with the modification, there still may be problems when
using internal coordinates in a system that has sensitive internals
when performing an optimization. The optimization may proceed slowly
or there may be problems in calculating B inverse.
DPLOT fails to compute negative spin densities from DFT wave-functions
In molecules where the DFT wave-function has regions with negative spin
density (eg antiferromagnetic systems), DPLOT produces zero spin density
instead of the correct negative values.
A fix for this problem will be available for the
next release.
Spin-orbit gradient calculation crashes
Spin-orbit gradient calculations can crash with the following error message:
Read molecular orbitals from ./tlh.movecs
MA_verify_allocator_stuff: starting scan ...
stack block 'deriv buffer', handle 8, address 0x6580b44:
current right signature 3891216469 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
------------------------------------------------------------------------
movecs_read_so: pop failed 18
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
166: task sodft gradient
A fix for this problem is now available.
Cannot use MPICH on RedHat 7.1 boxes
If you compile NWChem 4.01 on a Linux RedHat 7.1 box with MPICH as
your message-passing library, you are likely to get this error message:
0:Segmentation Violation error, status=: 11
p0_2065: p4_error: : 11
bm_list_2066: p4_error: interrupt SIGINT: 2
p0_2065: (1.280453) net_send: could not write to fd=4, errno = 32
-10001(s):armci_rcv_req: failed to receive header : 0
A fix for this problem will be available for the next release.
However, if you replace MPICH with LAM, the problem vanishes. LAM is available at
http://www.lam-mpi.org.
Parallel runs are hanging
We have recently found a bug that can cause NWChem parallel runs to
hang shortly after the following warning message is written
-10002(s):armci_rcv_req: failed to receive header : 0
A fix for this problem is available in version 3.1.8 of the
Global Arrays library (released August 30th 2001) available at the following url
http://www.emsl.pnl.gov:2080/docs/global/distribution.html
Property calculation fails with a Segmentation Violation
If you run a property calculation on a large molecule your run might
fail with the error message:
0:Segmentation Violation error, status=: 11
0:ARMCI aborting 11(b)
Some shells and basis function parameters in the property module are set to be smaller than the NWChem parameters. No explicit checks are performed to check for appropriate array dimensions, causing the code to overwrite array boundaries (and to crash).
A fix for this problem will be available for the next release.
For a temporary fix (when needed) contact the nwchem-support queue.
NWChem fails with a Segmentation Violation while reading long title input
NWChem fails on some platforms when it tries to process a title longer than 80 characters. For example, on the IBM SP it will fail with the error message:
0:Segmentation Violation error, status=: 11
0:ARMCI aborting 11(b)
A fix for this problem will be available in the next release.
To avoid the problem in the current release, use a title string that is 80 characters or less.
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