Building molpro2000 on a linux box with pgf90

[Ryan Phillip Anthony Bettens]

Hi Molproers,

I currently have redhat linux 7.3 installed on a P4 machine with pgf90/f77 and the appropriate precompiled atlas libs installed as recommended by Werner in one of his postings.  I had some initial trouble with the install because if the PGI environment variable is defined then it is assumed that one also has the pgc compilers - I don't.  This problem was circumvented by running ./configure before defining PGI, then editing the CONFIG file to insert the pgf90 compile and link commands, remove the compilation and link switches, and change the FOPT level to O2 from O3.  Incidentally I used blas level 3 and the lapack libs.

The build then appeared to work OK.

After running the test suite, almost all of the jobs ran perfectly except for the following:

(1)
Running test job h2o_eom.test
**** PROBLEMS WITH TEST JOB h2o_eom.test
 ERRORS DETECTED in h2o_eom.test. Max error for energy=0.57807012 
**** For further information, look in the output file testjobs/h2o_eom.errout
**** in the directory 
make[1]: [h2o_eom.out] Error 1 (ignored)

(2)
Running test job h2o_eomc1.test
**** PROBLEMS WITH TEST JOB h2o_eomc1.test
 ERRORS DETECTED in h2o_eomc1.test. Max error for energy=1.96274588 
**** For further information, look in the output file testjobs/h2o_eomc1.errout
**** in the directory 
make[1]: [h2o_eomc1.out] Error 1 (ignored)

(3)
Running test job cl2dft.test
wrabsf: Error in writing to file T1100026204.TMP (unit 11), 12288 words at word offset 4722688
wrabsf: Error in writing to file T1400026204.TMP (unit 14), 512 words at word offset 0
**** PROBLEMS WITH TEST JOB cl2dft.test
cl2dft.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/cl2dft.errout
**** in the directory 
make[1]: [cl2dft.out] Error 1 (ignored)

Has anyone else had this problem?  Any ideas how every job could run perfectly EXCEPT for three of them??!

Sincerely,

Ryan

------------
Dr Ryan P. A. Bettens,
Department of Chemistry,
National University of Singapore,
email:  chmbrpa at nus.edu.sg