AMBER Archive (2006)
From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Sat Nov 04 2006 - 11:35:43 CST
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: 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...
Let all tests run to completion and then send me the file
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
| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
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