Hi all,
the third release candidate gives me the following on this system:
Linux tcbpc142 2.6.30.10-105.2.23.fc11.x86_64
gcc (GCC) 4.4.1 20090725 (Red Hat 4.4.1-2)
mpirun (Open MPI) 1.5.5
all parallel tests using 2 CPUs
First let me say, the new configure script is great, much easier than
before. Note that I never typed make clean or anything the script did not
ask me to...
--------------------------------------------------------------------
- First unpacked and built only AT.
Test AT serial: 591 passed, 1 error in sqm/fecp2,
> tail fecp2.pm6.sp.out
QMMM: System specified with odd number of electrons ( 57)
QMMM: but odd spin ( 1). You most likely have the charge of
QMMM: QM region (qmcharge) set incorrectly. Correct error and re-run
calculation.
then test AT parallel: 37 passed, 0 fail
-------------------------------------------------------------------
- Second unpacked Amber12 on top of that, reconfigured and built:
Test AT serial: 601 passed, same 1 error as above
Test Amber serial: 481 passed, 6 errors:
in qmmm_EXTERN/pure_QM_MD_GAUSSIAN the scripts:
./Run.h2o.blyp_sto-3g
./Run.h2o.blyp_sto-3g_md
./Run.h2o.template.blyp_sto-3g
and in qmmm_EXTERN/QMMM_MD_GAUSSIAN the scripts
./Run.aladip.hf_sto-3g
./Run.nma-spcfw-15.hf_sto-3g
fail because there is no g09 executable. I have g03 but not g09 installed,
I'm not sure why it fails instead of skipping the test.
also in qmmm_EXTERN/QMMM_MD_Orca ./Run.aladip.hf_sto-3g.MechEm fails and
in qmmm_EXTERN/QMMM_MD_TeraChem ./Run.aladip.hf_sto-3g.MechEm and
./Run.nma-spcfw-15.hf_sto-3g.MechEm fail, all three by virtue of not
existing.
Furthermore in amoeba_wat2 test ./Run.ntpverlet.pmemd segfaulted with no
output but the 'Amber 11 SANDER...' output file header. huh?
those are more than 6 errors, so the test script misses some of these.
----------------------------------------------------------------------
Finally test Amber parallel:
AT 37 tests passed
Amber 428 passed no errors :-)
Let me know if I can provide more info and output, otherwise have a nice
weekend,
Thomas
On Thu, March 29, 2012 11:28 pm, David A Case wrote:
> I have placed updated tarballs here:
>
> http://ambermd.org/downloads/AmberTools12.29mar12.tar.bz2
> http://ambermd.org/downloads/Amber12.29mar12.tar.bz2
>
> There are only minimal changes from the second release candidate, so
> please test as you have time and inclination. Runs on cygwin and on
> 32-bit Linux would be most helpful, as would final proofreads of the
> Reference manuals.
>
> In preparation for release (now planned for the middle of next week), I
> have prepared a new branch, amber12-with-patches. Please don't make
> commits
> to that branch without clearing it with me first. The release tarballs
> will
> be created from this branch.
>
> Hence, you now *may* again push updates to the master (and other) branches
> at
> git.ambermd.org. I have re-enabled write access for those who had this
> before.
>
> ...thanks!...dac
>
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Fri Mar 30 2012 - 08:30:03 PDT
