[molpro-user] Molpro 2010.1.24 Intel compiler (+MKL) 12.1 MPP problem
Didier Rebeix
didier.rebeix at u-bourgogne.fr
Wed Jun 27 12:38:12 BST 2012
Hi Molpro users,
I try to build Molpro 2010.1.24 using Intel compiler (+MKL) 12.1.
Serial version is fine but parallel version with openmpi 1.6
does not run properly.
My configure options are :
./configure -openmpi -noopenmp -mpp -ifort -icc -blaspath $MKLROOT/lib/intel64 -mppbase /opt/openmpi/1.6-2/intel-12.1/include
Using the given au2o_optdftecp2.test test job I get the following
ouput :
Primary working directories : /tmp/uuuuuuuu
Secondary working directories : /tmp/uuuuuuuu
Wavefunction directory : /uuuuuuuu/uuuuuuuu/uuuuuuuu/wfu/
Main file repository : /tmp/uuuuuuuu/
ARCHNAME : Linux/x86_64
FC : /usr/local/intel/composer_xe_2011_sp1/bin/ifort
FCVERSION : 12.1.3
BLASLIB : -L/usr/local/intel/composer_xe_2011_sp1/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
id : bou
Nodes nprocs
xxxxxxx.u-bourgogne.fr 3
Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 nprocs(helper)= 1
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
Using default tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7
default implementation of scratch files=sf
memory,2,m;
geometry={
au1
o,au1,r
q,o,r,au1,theta/2
au2,o,r,au1,theta,q,0}
ierr=0
r=4.15
theta=106
geometry={
au1
o,au1,r
au2,o,r,au1,theta}
basis={
ecp,Au,ECP1
spd,Au,ECP1;C
spd,o,6-31g*
}
{ks,b3lyp;wf,symmetry=1}
optg,gradient=1.d-4
ks,b3lyp
eopt(1)=energy
pop
show,atcharge
if(atcharge(1).ne.atcharge(3)) ierr=1
chgmul_au(1)=atcharge(1)
chgmul_o(1)=atcharge(2)
dma
show,atcharge
if(atcharge(1).ne.atcharge(3)) ierr=1
chgdma_au(1)=atcharge(1)
chgdma_o(1)=atcharge(2)
ropt(1)=r
topt(1)=theta
ecp=['ECP1']
show,eopt,ropt,topt,chgmul_o,chgmul_au,chgdma_o,chgdma_au
EOLD = -144.31176840 AU
ROLD = 4.14681183 BOHR
TOLD = 106.43371576 DEGREE
CHGMUL_O_OLD = -0.51552030
CHGMUL_AU_OLD = 0.25776015
CHGDMA_O_OLD = -0.72826760
CHGDMA_AU_OLD = 0.36413380
de=max(abs(eopt-eold))
dr=max(abs(ropt-rold))
dt=max(abs(topt-told))
dc=max(abs(chgmul_o-chgmul_o_old))+max(abs(chgmul_au-chgmul_au_old))
dd=max(abs(chgdma_o-chgdma_o_old))+max(abs(chgdma_au-chgdma_au_old))
if(de.gt.1.d-7.or.dr.gt.1.d-4.or.dt.gt.1.d-3.or.dc.gt.1.d-5.or.dd.gt.1.d-5) ierr=1
if(ierr.eq.0) then
table,ecp,eopt,ropt,topt,chgmul_o,chgmul_au,chgdma_o,chgdma_au
save,test.log
title,Results for job au2o_optdftecp2.test
title,No errors detected.
else
table,ecp,eopt,eopt-eold,ropt,topt,chgmul_o,chgmul_au,chgdma_o,chgdma_au
save,test.log
title,Results for job au2o_optdftecp2.test
title,ERRORS DETECTED. Error for r=$dr, error for theta=$dt, error for energy=$de
title,error for Mulliken charges dc=$dc, error for dma charges dd=$dd
endif
Variables initialized (660), CPU time= 0.02 sec
Commands initialized (462), CPU time= 0.02 sec, 486 directives.
Default parameters read. Elapsed time= 0.13 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2010.1 linked 26 jun 2012 17:29:34
**********************************************************************************************************************************
LABEL *
Linux-2.6.18-274.3.1.el5/xxxxxxxx.u-bourgogne.fr(x86_64) 64 bit mpp version DATE: 27-Jun-12 TIME: 13:30:20
**********************************************************************************************************************************
SHA1: c82fc9886d3ef081defdb91dc08d0bb97a8ad3e0
**********************************************************************************************************************************
SETTING IERR = 0.00000000
SETTING R = 4.15000000
SETTING THETA = 106.00000000
Variable memory set to 2000000 words, buffer space 230000 words
SETTING BASIS = USERDEF
Recomputing integrals since basis changed
Using spherical harmonics
Library entry Au ECP ECP1 selected for group 1
Library entry AU S ECP1 selected for orbital group 1
Library entry AU P ECP1 selected for orbital group 1
Library entry AU D ECP1 selected for orbital group 1
Library entry O S 6-31G selected for orbital group 2
Library entry O P 6-31G selected for orbital group 2
Library entry O D 6-31G* selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Asymmetric top, Order of principal axis = 2
Symmetry elements: X,Y
Rotational constants: 0.4080178 18.8182340 0.4170606 GHz (calculated with average atomic masses)
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 AU1 11.00 0.000000000 -3.314337367 0.097477094
2 AU2 11.00 0.000000000 3.314337367 0.097477094
3 O 8.00 0.000000000 0.000000000 -2.400055252
Bond lengths in Bohr (Angstrom)
1-2 6.628674733 1-3 4.150000000 2-3 4.150000000
( 3.507743595) ( 2.196085417) ( 2.196085417)
Bond angles
1-2-3 37.00000000 1-3-2 106.00000000 2-1-3 37.00000000
NUCLEAR CHARGE: 30
NUMBER OF PRIMITIVE AOS: 88
NUMBER OF SYMMETRY AOS: 81
NUMBER OF CONTRACTIONS: 45 ( 22A1 + 8B1 + 11B2 + 4A2 )
NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 16 ( 6A1 + 3B1 + 5B2 + 2A2 )
NUCLEAR REPULSION ENERGY 60.66366441
Eigenvalues of metric
1 0.287E-04 0.356E-02 0.434E-01 0.928E-01 0.166E+00 0.209E+00 0.389E+00 0.497E+00
2 0.168E+00 0.494E+00 0.931E+00 0.997E+00 0.103E+01 0.112E+01 0.151E+01 0.218E+01
3 0.125E+00 0.223E+00 0.441E+00 0.632E+00 0.880E+00 0.958E+00 0.992E+00 0.106E+01
4 0.577E+00 0.944E+00 0.993E+00 0.105E+01
Contracted 2-electron integrals neglected if value below 1.0D-12
iBas= 81
iBas_Aux= 0
iSO= 27
iSO_Aux= 54
iSO_Tot= 27
STACK TRACE:
SEWARD 0.00 0.00
INPUT 0.00 0.00
SOCTL 0.00 0.00
xquit called with rc= 128
GLOBAL ERROR fehler on processor 0
0: fehler 307 (0x133).
1: fehler 307 (0x133).
1: In mpi_utils.c [MPIGA_Error]: now exiting...
0: In mpi_utils.c [MPIGA_Error]: now exiting...
2: fehler 307 (0x133).
2: In mpi_utils.c [MPIGA_Error]: now exiting...
1: fehler 307 (0x133).
0: fehler 307 (0x133).
2: fehler 307 (0x133).
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 307.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
mca_btl_sm.so 00002AF7284C1949 Unknown Unknown Unknown
libmpi.so.1 00002AF72224DD66 Unknown Unknown Unknown
mca_pml_ob1.so 00002AF7277421D1 Unknown Unknown Unknown
libmpi.so.1 00002AF722198D2C Unknown Unknown Unknown
molpro.exe 0000000002B62DB1 Unknown Unknown Unknown
molpro.exe 0000000002B62B27 Unknown Unknown Unknown
molpro.exe 0000000002B5A5C8 Unknown Unknown Unknown
molpro.exe 000000000174DA36 Unknown Unknown Unknown
molpro.exe 0000000001745A4B Unknown Unknown Unknown
molpro.exe 000000000056F17F Unknown Unknown Unknown
molpro.exe 00000000004D4E15 Unknown Unknown Unknown
molpro.exe 00000000004D4DBC Unknown Unknown Unknown
libc.so.6 00000037B601D8B4 Unknown Unknown Unknown
molpro.exe 00000000004D4CC9 Unknown Unknown Unknown
--------------------------------------------------------------------------
mpirun has exited due to process rank 1 with PID 10263 on
node xxxxxxxx.u-bourgogne.fr exiting improperly. There are two reasons this could occur:
1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.
2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"
This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------
[xxxxxxxx.u-bourgogne.fr:10261] 2 more processes have sent help message help-mpi-api.txt / mpi-abort
[xxxxxxxx.u-bourgogne.fr:10261] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
Any clue greatly appreciated !
Thanks.
--
Didier REBEIX
Universite de Bourgogne
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