***SPAM Mail by Nopam*** Re: [molpro-user] MOLPRO 2006.1 on IBM P690

[Jyh-Shyong Ho]

Dear Dr. Johansson,

Thanks for your message.  I tried again to compile Molpro2006.1 on our 
IBM P690
computers,  after applying the latest patches, the correct 
compilation/installation was
finally completed.  The executable works normally.

If the new version is built with command

make install

after the make step, file molpro.rc is no longer needed, since all 
information in file molpro.rc
are included a script file bin/molpro.

I have successfully built Molpro2006.1 on the following computer systems:
1. AMD Opteron cluster (dual-core  dual-opteron nodes)  with Pathscale 
compiler and MPICH
2. IBM P690
3. HP IA64 XC cluster

However, the compilation failed on our HP IA64 Superdome (HPUX64), it 
failed on program
src/util/fcmlc.c, here is the log file:

cc -Ae +DSnative +DD64 -DI64 -Dppu -c -DSEEK=.001 -DSPEED=200000 
-DUSE_MPI -DHAVE_INTTYPES_H -DMOLPRO_GETOPTLONG -DHPMPI -DMA_ALLOC 
-DMOLPROC_PAR -I. -I. +O2 fcmlc.c
Warning 361: "xmlstubs.h", line 2 # Value-returning function might end 
without executing a return statement.
    int xmlFreeTextReader(){}
        ^^^^^^^^^^^^^^^^^   
Warning 361: "xmlstubs.h", line 3 # Value-returning function might end 
without executing a return statement.
    int xmlNewTextReaderFilename(){}
        ^^^^^^^^^^^^^^^^^^^^^^^^   
Warning 361: "xmlstubs.h", line 4 # Value-returning function might end 
without executing a return statement.
    int xmlTextReaderAttributeCount(){}
        ^^^^^^^^^^^^^^^^^^^^^^^^^^^   
Warning 361: "xmlstubs.h", line 5 # Value-returning function might end 
without executing a return statement.
    const char *xmlTextReaderGetAttribute(){}
                ^^^^^^^^^^^^^^^^^^^^^^^^^   
Warning 361: "xmlstubs.h", line 6 # Value-returning function might end 
without executing a return statement.
    int xmlTextReaderHasAttributes(){}
        ^^^^^^^^^^^^^^^^^^^^^^^^^^   
Warning 361: "xmlstubs.h", line 7 # Value-returning function might end 
without executing a return statement.
    const char *xmlTextReaderLocalName(){}
                ^^^^^^^^^^^^^^^^^^^^^^   
Warning 361: "xmlstubs.h", line 8 # Value-returning function might end 
without executing a return statement.
    int xmlTextReaderMoveToElement(){}
        ^^^^^^^^^^^^^^^^^^^^^^^^^^   
Warning 361: "xmlstubs.h", line 9 # Value-returning function might end 
without executing a return statement.
    int xmlTextReaderMoveToFirstAttribute(){}
        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^   
Warning 361: "xmlstubs.h", line 10 # Value-returning function might end 
without executing a return statement.
    int xmlTextReaderMoveToNextAttribute(){}
        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^   
Warning 361: "xmlstubs.h", line 11 # Value-returning function might end 
without executing a return statement.
    int xmlTextReaderNodeType(){}
        ^^^^^^^^^^^^^^^^^^^^^   
Warning 361: "xmlstubs.h", line 12 # Value-returning function might end 
without executing a return statement.
    char *xmlTextReaderPrefix(){}
          ^^^^^^^^^^^^^^^^^^^   
Warning 361: "xmlstubs.h", line 13 # Value-returning function might end 
without executing a return statement.
    int xmlTextReaderRead(){}
        ^^^^^^^^^^^^^^^^^   
Warning 361: "xmlstubs.h", line 14 # Value-returning function might end 
without executing a return statement.
    char *xmlTextReaderValue(){}
          ^^^^^^^^^^^^^^^^^^   
Error 181: "fcmlc.c", line 140 # Expected 0 argument(s) for "int 
xmlFreeTextReader()"; had 1 instead.
      xmlFreeTextReader(reader);}
      ^^^^^^^^^^^^^^^^^^^^^^^^^ 
Error 181: "fcmlc.c", line 144 # Expected 0 argument(s) for "int 
xmlNewTextReaderFilename()"; had 1 instead.
      reader = 
xmlNewTextReaderFilename(cml_internal_null_terminate(docname,n))
               
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Error 181: "fcmlc.c", line 169 # Expected 0 argument(s) for "int 
xmlTextReaderNodeType()"; had 1 instead.
            if((xmlTextReaderNodeType(reader)==1)&&
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^     
Error 181: "fcmlc.c", line 172 # Expected 0 argument(s) for "const char 
*xmlTextReaderLocalName()"; had 1 instead.
              if(!strcmp(xmlTextReaderLocalName(reader),"atom")){
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^         
Error 181: "fcmlc.c", line 175 # Expected 0 argument(s) for "const char 
*xmlTextReaderLocalName()"; had 1 instead.
              if(!strcmp(xmlTextReaderLocalName(reader),"atomArray")){
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^              
Error 181: "fcmlc.c", line 181 # Expected 0 argument(s) for "int 
xmlFreeTextReader()"; had 1 instead.
      xmlFreeTextReader(reader);clearreader=1;
      ^^^^^^^^^^^^^^^^^^^^^^^^^              
Error 181: "fcmlc.c", line 204 # Expected 0 argument(s) for "int 
xmlTextReaderAttributeCount()"; had 1 instead.
      jmax=xmlTextReaderAttributeCount(reader);
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Error 181: "fcmlc.c", line 205 # Expected 0 argument(s) for "int 
xmlTextReaderMoveToFirstAttribute()"; had 1 instead.
      xmlTextReaderMoveToFirstAttribute(reader);
      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Error 181: "fcmlc.c", line 209 # Expected 0 argument(s) for "char 
*xmlTextReaderValue()"; had 1 instead.
        value=xmlTextReaderValue(reader);
              ^^^^^^^^^^^^^^^^^^^^^^^^^^
Error 181: "fcmlc.c", line 210 # Expected 0 argument(s) for "const char 
*xmlTextReaderLocalName()"; had 1 instead.
        key=(char *) xmlTextReaderLocalName(reader);
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Error 181: "fcmlc.c", line 224 # Expected 0 argument(s) for "int 
xmlTextReaderMoveToNextAttribute()"; had 1 instead.
        xmlTextReaderMoveToNextAttribute(reader);
        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Error 181: "fcmlc.c", line 226 # Expected 0 argument(s) for "int 
xmlTextReaderMoveToElement()"; had 1 instead.
      xmlTextReaderMoveToElement(reader);
      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Error 699: "fcmlc.c", line 226 # Error limit reached; halting compilation.
      xmlTextReaderMoveToElement(reader);
      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

I was able to compile Molpro2002.6 on the same computer a few years 
ago.  Any hint is appreciated.

Best regards

Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC



Mikael Johansson wrote:

>
> Hello!
>
> I've compiled 2006.1 for our p690 system, without major problems. It 
> also runs well in parallel using poe. I didn't use "make install", 
> though, always found it to do weird things :-) Instead I just copied 
> the lib and bin directories from the compilation tree to the 
> installation tree, and call molpro directly.
>
> I copy/pasted the relevant parts of the molpro.rc file and the 
> LoadLeveler run script below, perhaps it helps.
>
> Have a nice day,
>     Mikael J.
>
> -- 
> Mikael Johansson, application specialist, science support, chemistry
> CSC - IT Center for Science, P.O. Box 405, FI-02101 Espoo, Finland
> Tel.: +358-9-457 2934, www.csc.fi, e-mail: mikael.johansson at csc.fi
>
>
> bin/molpro.rc:
> -G 8000000 # MA memory
> -d$TMPDIR    # directory in which the program should be run
> -I$TMPDIR    # directory to store permanent copies of int files (1)
> -W$WRKDIR/wfu    # directory to store permanent copies of wf files (2,3)
> -L/v/aix52_rs/appl/chem/molpro2006.1/parallel/lib/    # directory 
> containing library files
> -x/v/aix52_rs/appl/chem/molpro2006.1/parallel/bin/molprop_2006_1_i8_RS6k_270_lapi.exe 
> # executable
> -m7272727    # default memory in 8-byte words
> -K4096    # mxma cache size in 8-byte words
> -B64    # mxma blocking size
> --tcgmsg # determines procgroup file format
> -l/usr/bin/poe # program run wrapper
> --environment MOLPRO_COMPILER=xlf9.1.0.5
> --environment MOLPRO_BLASLIB=essl_r
>
>
> job script:
> #!/bin/ksh
> # @ job_type = parallel
> # @ total_tasks = 8
> # @ class = test
> # @ queue
>
> export MP_MSG_API=LAPI
> export RT_GRQ=ON
> export AIXTHREAD_SCOPE=S
>
> # Define and create scratch directories
> export MOLPRO_TMPDIR=/tmp/$USER/molpro/$LOADL_JOB_NAME
> mkdir -p $MOLPRO_TMPDIR
>
> export 
> MOLPRO_RCFILE=/v/aix52_rs/appl/chem/molpro2006.1/parallel/bin/molpro.rc
>
> /v/aix52_rs/appl/chem/molpro2006.1/parallel/bin/molpro 
> -d$MOLPRO_TMPDIR testjob.inp