[CPMD-list] Installing/running CPMD

[Axel Kohlmeyer]

On Tue, 16 Mar 2004, Christopher Baker wrote:

CB> Hi,
CB> 
CB> I am trying to install a copy of CPMD and am experiencing a few difficulties. I was wandering if anyone would be able to help me. I'm compiling CPMD version 3.7.2 with Developer 7 Fortran 95 7.0 (which supports f77 and mpf77) on a Solaris 8 machine and running on four UltraSparc III processors. When I run the 
CB> 
CB> when I ran the MPI version it's OK for a while but then I get, the following error on each leg of the process:
CB> 
CB> *** TERMINATING  /home/software/CPMD/MPI/cpmd.x
CB> *** Received signal 11
CB> POSSIBLE ATTEMPT TO MODIFY CONSTANT
CB> 
CB> I was able to work around this by including a compilation flag which allows constants to be rewritten (to support legacy code). With this change the code does seem to progress further. However, it now fails at a later stage:
CB> 
CB>  WARNING| SPLINE REGION SMALLER THAN MAXIMUM G-VALUE
CB>    10    2.0000000000000  6
CB>                                                                                 
CB>                                                                                 
CB>  PROGRAM STOPS IN SUBROUTINE BUILDSHELL| BAD NUMBER OF ROTATIONS [PROC=   0]
CB> Fatal error, aborting.
CB> 
CB> This looks to me like a problem with the input file rather than the code. Would anyone be able to give me a copy of a simple example script that they know works properly so that I can test the program?

hmm, this looks more like the contents of one of the common blocks 
(and thus the 'result' of the input file) was not communicated to
properly to all nodes or that there is some (silent) memory corruption.

was this with a 32bit or a 64bit binary? when i had the last chance
of testing cpmd on a sun machine, 64-bit mode did not work very well
and was also performing badly compared to the 32-bit binary.

hope this helps,
	axel kohlmeyer.

CB> 
CB> Alternatively, if anyone has any suggestions of things that I might be doing wrong, I would be very glad to hear them.
CB> 
CB> Thanks for your help.
CB> 
CB> Chris Baker
CB> _______________________________________________
CB> CPMD-list mailing list
CB> CPMD-list at cpmd.org
CB> http://www.cpmd.org/mailman/listinfo/cpmd-list
CB> 
CB> 

-- 


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Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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