[molpro-user] Molpro 2006.1 compilation fails on Mac OS X PPC

Wed Jun 14 15:34:39 BST 2006

Now when I try to run example h2s_diab1.com using molpro 2006.1  
compiled on OSX G5 with xlf
  I get the following messages to the terminal window while job is  
running:
  1525-076 A comma was expected after the ' edit descriptor in a  
format specification.  The program will recover by assuming a comma.
1525-076 A comma was expected after the ' edit descriptor in a format  
specification.  The program will recover by assuming a comma.
1525-076 A comma was expected after the ' edit descriptor in a format  
specification.  The program will recover by assuming a comma.
1525-076 A comma was expected after the ' edit descriptor in a format  
specification.  The program will recover by assuming a comma.
1525-076 A comma was expected after the ' edit descriptor in a format  
specification.  The program will recover by assuming a comma.
1525-076 A comma was expected after the ' edit descriptor in a format  
specification.  The program will recover by assuming a comma.
1525-076 A comma was expected after the ' edit descriptor in a format  
specification.  The program will recover by assuming a comma.
1525-076 A comma was expected after the ' edit descriptor in a format  
specification.  The program will recover by assuming a comma.

Job finishes generating a lot of above commands. It is the same  
behavior when I try to run one of my inputs adapted to molpro 2006.1.
When job finishes, inside the output look everything OK. The last  
message when the job exits is the following:
1525-076 A comma was expected after the ' edit descriptor in a format  
specification.  The program will recover by assuming a comma.
1525-024 The OPEN statement cannot be processed because  
STATUS=SCRATCH was coded in the OPEN statement but the file /var/tmp// 
XlfRtk5pgYz is already connected to this unit with a different STATUS  
value.  The program will recover by ignoring the STATUS= specifier.

[1]+  Done                    /apps/mha/molpro2006.1/bin/molpro  
h2s_diab1.com

The first message looks like there is some problem with molpro  
parsing the format statement in  table or something, the latest message
deals with different status of scratch file. The table though looks  
OK in the output:
Diabatic energies for H2S, obtained from CI-vectors

         R       E1            E2            H11CI          
H22CI         H21CI          MIXCI
       2.50 -398.64296319 -398.63384779 -398.64296319  
-398.63384779     .00000000         .00
       2.55 -398.64572746 -398.63666633 -398.64509901  
-398.63729478     .00230206      -15.27
       2.60 -398.64911751 -398.63771799 -398.64662578  
-398.64020973     .00471124      -27.87

I don't know where molpro expects 'comma' in the format statement.

Is there a patch to it, or it is a new bug?
Best regards
Jacek Klos

On Jun 14, 2006, at 8:31 AM, Nick Wilson wrote:

>
> Dear Jacek,
>
> If you remove the -qfixed=80 option from CONFIG then you should be OK
>
> Best wishes,
> Nick
>
> Jacek Klos wrote:
>> Dear Molpro Users
>> I am trying to compile Molpro 2006.1 on Apple X-Server PowerPC G5
>> machine with Mac OS X system using xlf compiler. The first error I  
>> got was that .f90 suffix was not recognized.
>> When I corrected F90 entry in CONFIG file to:
>> F90="/opt/ibmcmp/xlf/8.1/bin/xlf90 -NA16384 -NQ20000  -qzerosize - 
>> qsuffix=f=f90 -qextname -qmaxmem=-1 -qarch=auto -I. -I/apps/mha/ 
>> molpro2006.1/src
>> (changed xlf to xlf90 and added -qsuffix=f=f90 option and removed - 
>> qfixed=80 from original F90 line)
>> the *.f90 files compiled, but later I received the following error:
>> Rebuilding src/Molcas/depend
>> molpro.f: preprocessing ... compiling ... failed:
>> /opt/ibmcmp/xlf/8.1/bin/xlf -NA16384 -NQ20000 -qfixed=80 - 
>> qzerosize -qextname -qmaxmem=-1 -qarch=auto -I. -I/apps/mha/ 
>> molpro2006.1/src -c -I./global -O2 molpro.f
>> ** molpro   === End of Compilation 1 ===
>> "./common/tapes", line 19.72: 1515-022 (E) Syntax Error: Extra  
>> token " , " was found. The token is ignored.
>> "./common/tapes", line 19.73: 1515-019 (S) Syntax is incorrect.
>> "./common/tapes", line 19.73: 1515-018 (S) Incorrect character  
>> found in source at line 1-19 in column 73.  Hexadecimal value of  
>> character is 26.
>> "./common/cmpp", line 17.64: 1515-022 (E) Syntax Error: Extra  
>> token " , " was found. The token is ignored.
>> "./common/cmpp", line 17.73: 1515-018 (S) Incorrect character  
>> found in source at line 3-17 in column 73.  Hexadecimal value of  
>> character is 26.
>> "./common/cmpp", line 18.22: 1515-022 (S) Syntax Error: Extra  
>> token " nprocx " was found. The token is ignored.
>> "./common/cmpp", line 18.28: 1515-022 (S) Syntax Error: Extra  
>> token " , " was found. The token is ignored.
>> "./common/cmpp", line 18.29: 1515-022 (S) Syntax Error: Extra  
>> token " iprocx " was found. The token is ignored.
>> "./common/cmpp", line 18.35: 1515-022 (S) Syntax Error: Extra  
>> token " , " was found. The token is ignored.
>> "./common/cmpp", line 18.36: 1515-022 (S) Syntax Error: Extra  
>> token " proclist " was found. The token is ignored.
>> "./common/cmpp", line 18.44: 1515-022 (S) Syntax Error: Extra  
>> token " ( " was found. The token is ignored.
>> "./common/cmpp", line 18.45: 1515-022 (S) Syntax Error: Extra  
>> token " maxproc " was found. The token is ignored.
>> "./common/cmpp", line 18.52: 1515-022 (S) Syntax Error: Extra  
>> token " ) " was found. The token is ignored.
>> ** init_molpro   === End of Compilation 2 ===
>> "./common/cmpp", line 17.64: 1515-022 (E) Syntax Error: Extra  
>> token " , " was found. The token is ignored.
>> "./common/cmpp", line 17.73: 1515-018 (S) Incorrect character  
>> found in source at line 5-17 in column 73.  Hexadecimal value of  
>> character is 26.
>> "./common/cmpp", line 18.22: 1515-022 (S) Syntax Error: Extra  
>> token " nprocx " was found. The token is ignored.
>> "./common/cmpp", line 18.28: 1515-022 (S) Syntax Error: Extra  
>> token " , " was found. The token is ignored.
>> "./common/cmpp", line 18.35: 1515-022 (S) Syntax Error: Extra  
>> token " , " was found. The token is ignored.
>> "./common/cmpp", line 18.36: 1515-022 (S) Syntax Error: Extra  
>> token " proclist " was found. The token is ignored.
>> "./common/cmpp", line 18.44: 1515-022 (S) Syntax Error: Extra  
>> token " ( " was found. The token is ignored.
>> "./common/cmpp", line 18.45: 1515-022 (S) Syntax Error: Extra  
>> token " maxproc " was found. The token is ignored.
>> "./common/cmpp", line 18.52: 1515-022 (S) Syntax Error: Extra  
>> token " ) " was found. The token is ignored.
>> ** run_molpro   === End of Compilation 3 ===
>> "./common/tapes", line 19.72: 1515-022 (E) Syntax Error: Extra  
>> token " , " was found. The token is ignored.
>> "./common/tapes", line 19.73: 1515-019 (S) Syntax is incorrect.
>> "./common/tapes", line 19.73: 1515-018 (S) Incorrect character  
>> found in source at line 6-19 in column 73.  Hexadecimal value of  
>> character is 26.
>> "./common/cmpp", line 17.64: 1515-022 (E) Syntax Error: Extra  
>> token " , " was found. The token is ignored.
>> "./common/cmpp", line 17.73: 1515-018 (S) Incorrect character  
>> found in source at line 8-17 in column 73.  Hexadecimal value of  
>> character is 26.
>> "./common/cmpp", line 18.22: 1515-022 (S) Syntax Error: Extra  
>> token " nprocx " was found. The token is ignored.
>> "./common/cmpp", line 18.28: 1515-022 (S) Syntax Error: Extra  
>> token " , " was found. The token is ignored.
>> "./common/cmpp", line 18.29: 1515-022 (S) Syntax Error: Extra  
>> token " iprocx " was found. The token is ignored.
>> "./common/cmpp", line 18.35: 1515-022 (S) Syntax Error: Extra  
>> token " , " was found. The token is ignored.
>> "./common/cmpp", line 18.36: 1515-022 (S) Syntax Error: Extra  
>> token " proclist " was found. The token is ignored.
>> "./common/cmpp", line 18.44: 1515-022 (S) Syntax Error: Extra  
>> token " ( " was found. The token is ignored.
>> "./common/cmpp", line 18.45: 1515-022 (S) Syntax Error: Extra  
>> token " maxproc " was found. The token is ignored.
>> "./common/cmpp", line 18.52: 1515-022 (S) Syntax Error: Extra  
>> token " ) " was found. The token is ignored.
>> ** term_molpro   === End of Compilation 4 ===
>> 1501-511  Compilation failed for file molpro.f.
>> Looks like xlf compiler doesn't like those continuation lines in ./ 
>> common/tapes and similar files in common.
>> What can be done to resolve this problem?
>> Thank you
>> Best regards
>> Jacek A. Klos
>> ---------------------------------
>> Quantum Chemistry Laboratory     |
>> Department of Chemistry          |
>> University of Warsaw             |
>> Pasteura 1 Street                |
>> 02-093 Warsaw                    |
>> Poland                           |
>> (+4822)8220211 ext. 213          |
>> e-mail: jakl at tiger.chem.uw.edu.pl|
>> ---------------------------------