Dear Lee,
Firstly did you apply the patch I sent several days ago to address hanging
when running in parallel? Did it work?
>I installed amber9 single version in intel itanium server called white box.
>After install, I runned testcase with make test.sander.QMMM.
>In crambin_md.out, I got strange messages as follow.
This is in serial yes?
>QMMM: WARNING!
>QMMM: Unable to achieve self consistency to the tolerances specified
>QMMM: No convergence in SCF after 1000 steps.
>QMMM: Job will continue with unconverged SCF. Warning energies
>QMMM: and forces for this step will not be accurate.
>QMMM: E = -0.2405E+06 DeltaE = 0.3389E-01 DeltaP = 0.2716E-01
>QMMM: Smallest DeltaE = 0.3947E-02 DeltaP = 0.5110E-01 Step = 74
>
>vlimit exceeded for step 12; vmax = 97.6111
>
>How can I overcom this warning?
Since this test case passes on other system I have tried I once again
suspect that this is a case of the compiler not doing what it is supposed
to. Can you please give me detailed specs of the machine so that I can try
to track this down.
For this I will need:
Operating system and version
Details of "cat /proc/cpuinfo"
Compiler version (use ifort -V if the intel compiler - I need the full
version number. E.g. 9.1.033)
Options passed to ./configure
A complete copy of crambin_md.out from the above test case.
The results of "echo $TESTsander" and "echo $DO_PARALLEL" in the same shell
in which you are running make test.sander.QMMM
Is this the only test case that fails? Can you do exactly the following...
cd $AMBERHOME/test/
make clean
make
Let all tests run to completion and then send me the file
$AMBERHOME/test/TEST_FAILURES.diff
Once I have these details I can try and reproduce the problem myself and see
if I can come up with yet another workaround...
All the best
Ross
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|\oss Walker
| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Sun Nov 05 2006 - 06:07:57 PST
