[molpro-user] SO tests failing for 64bit molpro.

[Holger Naundorf]

Hello,
I just build a 64bit version of molpro on our Opteron machine, using the
pathscale compiler. The compilation went smoothly and all but three
tests run without error. 

But, as already described in message 

http://www.molpro.net/molpro-user/archive/all/msg01114.html

all tests doing some SO calculations fail:

(The error messages I get are slightly different, but the failing tests
are the same...)

Running test job so.test
Received signal 11 Segmentation violation
Segmentation violation
0:0:termxy:: 0
Last System Error Message from Task 0:: No such file or directory
1:1:termxy:: 0
  0: ARMCI aborting 0 (0).
system error message: No such file or directory
Received signal 2 Interrupt
  2: interrupt(1)
WaitAll: No children or error in wait?
**** PROBLEMS WITH TEST JOB so.test
so.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/so.errout
**** in the directory
make[1]: [so.out] Error 1 (ignored)


Running test job tl_so_i.test
**** PROBLEMS WITH TEST JOB tl_so_i.test
 ERRORS DETECTED in tl_so_i.test. Max error for
hf-energy=4.32478942E-09.
 ERRORS DETECTED in tl_so_i.test. Max error for
multi-energy=4.24103064E-09.
 ERRORS DETECTED in tl_so_i.test. Max error for
ci-energy=4.32154934E-09.
 ERRORS DETECTED in tl_so_i.test. Max error for sosplit =0.01522558.
**** For further information, look in the output file
testjobs/tl_so_i.errout
**** in the directory
make[1]: [tl_so_i.out] Error 1 (ignored)

Running test job tlbr_mp2_dft_so.test
Received signal 11 Segmentation violation
0:0:termxy:: 0
Last System Error Message from Task 0:: No such file or directory
  0: ARMCI aborting 0 (0).
system error message: No such file or directory
Received signal 2 Interrupt
 STOP 1
  2: interrupt(1)
WaitAll: No children or error in wait?
**** PROBLEMS WITH TEST JOB tlbr_mp2_dft_so.test
tlbr_mp2_dft_so.test: ERRORS DETECTED: non-zero return code ... inspect
output
**** For further information, look in the output file
testjobs/tlbr_mp2_dft_so.errout
**** in the directory
make[1]: [tlbr_mp2_dft_so.out] Error 1 (ignored)

I use the GA toolkit 'ga-3-4b' compiled as described on the molpro
homepage, the BLAS/lapack from RedHat and the newest patscale compiler:

Compiler: pathf90 -v
PathScale EKOPath(TM) Compiler Suite: Version 2.2
Built on: 2005-07-21 18:39:50 -0700
Thread model: posix
GNU gcc version 3.3.1 (PathScale 2.2 driver)

System: uname -a
Linux panther.chemie.fu-berlin.de 2.6.9-11.ELsmp #1 SMP Fri May 20
18:25:30 EDT 2005 x86_64 x86_64 x86_64 GNU/Linux


Calculations not using SO seem to run without problems (parallel and
all...)

Any hints on how to correct this problem?

Regards,
Holger Naundorf


-- 
Dr. Holger Naundorf                      naundorf at chemie.fu-berlin.de
Freie Universität Berlin                 FB Biologie, Chemie,Pharmazie
Institut für Chemie                      Phone (++49)(+30)838-55383