[molpro-user] Test error on AIX 5.2L for parallel runs

[Reuti]

Greetings,

thanks for all the replies. To use the IBM64 version of GlobalArrays, 
another approach is to disable the usage of AIO while compiling 
GlobalArrays with setting:

export NOAIO=Y

before, as Nick pointed out in PM. But I will investigate anyway, what 
speed impact this or the other way has on the calculations. This posting 
completes the discussion for further lookups by other users.

Cheers - Reuti


Sigismondo Boschi wrote:
> Hi,
> 
> This error should be related to the fact that asyncronous I/O (AIO) is 
> not enabled on your machine: contact the system administrator to enable 
> it and try to run again. I know of a similar error for the NWchem 
> package, and it seems to be the same.
> 
> Regards,
> 
>    Sigismondo
> 
> Reuti wrote:
> 
>> Hi again,
>>
>> so I compiled the serial version and it tested fine. Next step is the 
>> parallel version using the 64 bit IBM64 compilation of Global Arrays 
>> on this RS6000 cluster. The Global Arrays compiled and tested fine.
>>
>> I found the following 'error' during the compilation of Molpro 
>> (although it ran up to the end without any further error and I also 
>> got all files [which are not working]):
>>
>> /usr/bin/xlf_r -I. -I/home/reuti/molpro2002.6/src -NA16384 -NQ20000 
>> -qzerosize -qcharlen=1024 -qextname -qmaxmem=-1 -qnolm -qa
>> rch=auto -q64 -qwarn64 -qintsize=8 -Wl,-bbigtoc -O3 -o 
>> /home/reuti/molpro2002.6/bin/molprop_2002_6_i8_tcgmsg.exe molver.o molp
>> ro.o -L/home/reuti/molpro2002.6/lib -lmolpro 
>> -L/home/reuti/local/ga-3.3.1/lib -lglobal -ltcgmsg -lma -lpario 
>> -larmci -lgks0 -
>> lessl_r -L/home/reuti/local/ga-3.3.1/lib -lglobal -ltcgmsg -lma 
>> -lpario -larmci
>> ld: 0711-783 WARNING: TOC overflow. TOC size: 81216     Maximum size: 
>> 65536
>>         Extra instructions are being generated for each reference to a 
>> TOC
>>         symbol if the symbol is in the TOC overflow area.
>>
>>
>> And the resulted binary give only the test output:
>>
>> make MOLPRO_OPTIONS=-n2 test .. <snip> .. cp -p 
>> /home/reuti/local/ga-3.3.1/bin/parallel bin/parallel Running test job 
>> h2o_vdz.test
>> exec(): 0509-036 Cannot load program 
>> /home/reuti/molpro2002.6/bin/molprop_2002_6_i8_tcgmsg.exe because of 
>> the following errors
>> :
>>         0509-130 Symbol resolution failed for 
>> /usr/lib/libc.a[posix_aio_64.o] because:
>>         0509-136   Symbol _posix_kaio_rdwr64 (number 2) is not 
>> exported from
>>                    dependent module /unix.
>>         0509-136   Symbol _posix_listio64 (number 3) is not exported from
>>                    dependent module /unix.
>>         0509-136   Symbol _posix_acancel64 (number 4) is not exported 
>> from
>>                    dependent module /unix.
>>         0509-136   Symbol _posix_iosuspend64 (number 5) is not 
>> exported from
>>                    dependent module /unix.
>>         0509-136   Symbol _posix_aio_nwait (number 6) is not exported 
>> from
>>                    dependent module /unix.
>>         0509-136   Symbol _posix_iofsync64 (number 7) is not exported 
>> from
>>                    dependent module /unix.
>>         0509-150   Dependent module libc.a(posix_aio_64.o) could not 
>> be loaded.
>>         0509-026 System error: Cannot run a file that does not have a 
>> valid format.
>>         0509-192 Examine .loader section symbols with the
>>                  'dump -Tv' command.
>>   2: interrupt(1)
>> **** PROBLEMS WITH TEST JOB h2o_vdz.test
>> h2o_vdz.test: ERRORS DETECTED: non-zero return code ... inspect output
>>
>>
>> Okay, I check the error output:
>>
>> $:~/molpro2002.6/testjobs> cat h2o_vdz.errout tmp = 
>> /home/reuti/pdir//home/reuti/molpro2002.6/bin/molprop_2002_6_i8_tcgmsg.exe.p 
>>
>>  Creating: host=hlr6, user=reuti,
>>            
>> file=/home/reuti/molpro2002.6/bin/molprop_2002_6_i8_tcgmsg.exe, 
>> port=47468
>> h2o_vdz.test: ERRORS DETECTED: non-zero return code ... inspect output
>>
>>
>> What output can I check now? Also the mentioned dump command (which 
>> works only by specifying -X64) shows no strange things in the loader 
>> table.
>>
>> What can I investigate next to get it working?
>>
>> Cheers - Reuti
>>
> 
>