conversion of pwscf to yambo using p2y on AIX power6

[kazemoor]

Dear All
I did scf and bands calculation and right now I have a problem concerning the conversion of pwscf data to yambo format by p2y in parallel calculation.
the run script is:

yambo_bin="/u/kazempou/yambo-3.2.1-r.448/bin/p2y"

poe ${yambo_bin}


it makes SAVE directory but it has nothing.
the error file is :
ATTENTION: 0031-408 32 tasks allocated by LoadLeveler, continuing...
STOP
STOP
STOP
STOP
STOP
STOP
STOP
STOP
STOP
STOP
STOP
STOP
STOP
ERROR: 0032-184 MPI was not finalized in routine unknown, task 10
STOP
ERROR: 0032-184 MPI was not finalized in routine unknown, task 13
ERROR: 0032-184 MPI was not finalized in routine unknown, task 14
STOP
STOP
STOP
STOP
STOP
What is the reason? Should I add additional option or not?
Thanks a lot
Ali Kazempour,Isfahan University of Tech, Phys.Dept,Iran

[Daniele Varsano]

Dear Ali,
why do you want run it in parallel? the conversion even for
big system is quite fast, it's just a reading and writing databases.
Try to run a serial job.

Cheers,

Daniele

[kazemoor]

Dear Daniele
How can I run serial in our machines?
I saw that by switch -N it skip from Mpi but when I remove poe and add -N but i have error yet.
run-p2y is:
yambo_bin="/u/kazempou/yambo-3.2.1-r.448/bin/p2y"

${yambo_bin} -N



error file is:
STOP

ERROR: 0031-250 task 0: Illegal instruction

The job that i submit is like following:
#! /bin/sh
#
# @ job_name = yambo
## @ job_type =parallel
# @ class = big
#
# @ environment = COPY_ALL
# @ initialdir = ./
# @ output = $(job_name).out.$(jobid)
# @ error = $(job_name).err.$(jobid)
#
# @ node =1
# @ node_usage = not_shared
# @ tasks_per_node =1
# @ task_affinity = core(1)
### ConsumableCpus collides with task_affinity keyword
## @ resources = ConsumableCpus(1) ConsumableMemory(1600 mb)
# @ resources = ConsumableMemory(1500 mb)
# @ wall_clock_limit = 00:30:00
#
## @ network.MPI =sn_all,not_shared,US,HIGH
#
# @ notification = complete
# @ notify_user = kazempoor2000@yahoo.com
#
# @ queue


./run-p2y


--------------------
should I modify my job or ....?
Thanks

[Daniele Varsano]

Dear Ali,
I suspect that this not a problem of the job script, but
it's about compilation.
Have a look at this post.

Hope it can solve the problem.

Daniele

[kazemoor]

Dear daniele
Thanks for reply. But I don't have xT or xW option in gonfig.log . I configure with following command
./configure --build=powerpc-ibm FC=xlf90_r F77=xlf_r CC=xlc_r CPP=cpp FCFLAGS="-O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f" CFLAGS="-q64" UFFLAGS="-q64 -O0" --with-p2y="4.0" --with-iotk=/u/kazempou/espresso-4.0.5/iotk


and Makefile is :
#====================================
# Yambo 3.2.1 r.448 setup
#====================================
#
# Main setup
#
package_string = Yambo 3.2.1 r.448
cpu = powerpc
os = aix
debug = yes
make = gmake
ar = ar
arflags = -ru -X32_64
cc = xlc_r
cflags = -q64
pcc = mpcc
pccflags = -q64
cpp = cpp
cppflags = -P
f90 = xlf90_r
f90flags = -O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f
f90uflags = -q64 -O0
f90suffix = .f
pf90 = mpxlf90
pf90flags = -O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f
f77 = xlf_r
f77flags = -O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f
f77uflags = -q64 -O0
package_bugreport = yambo@yambo-code.org
#
# Paths
#
prefix = /u/kazempou/yambo-3.2.1-r.448
exec_prefix = ${prefix}/bin
srcdir = /u/kazempou/yambo-3.2.1-r.448
libdir = /u/kazempou/yambo-3.2.1-r.448/lib
libpath = -L/u/kazempou/yambo-3.2.1-r.448/lib
includedir = /u/kazempou/yambo-3.2.1-r.448/include
lblas = -lblas
llapack = -llapack
llocal =
lblacs = /usr/local/lib/libblacsCinit.a /usr/local/lib/libblacs.a
lscalapack = /usr/local/lib/libscalapack.a
lmpi =
lnetcdf =
iotk_dir = /u/kazempou/espresso-4.0.5/iotk/src
etsf_dir =
lfftw =


Thanks

[Conor Hogan]

Dear Ali,
If you simply replace

./run_p2y

in the job script with the executable compiled in parallel,

/u/kazempou/yambo-3.2.1-r.448/bin/p2y

what happens?