[molpro-user] Molpro 2010.1.24 Intel compiler (+MKL) 12.1 MPP problem
Didier Rebeix
didier.rebeix at u-bourgogne.fr
Fri Jun 29 15:10:45 BST 2012
Hi,
Thanks, make test gone well this time.
Cheers !
--
Didier REBEIX
Universite de Bourgogne
----- Mail original -----
> De: "Andy May" <MayAJ1 at cardiff.ac.uk>
> À: "Didier Rebeix" <didier.rebeix at u-bourgogne.fr>
> Cc: molpro-user at molpro4.chem.cf.ac.uk
> Envoyé: Vendredi 29 Juin 2012 14:26:45
> Objet: Re: [molpro-user] Molpro 2010.1.24 Intel compiler (+MKL) 12.1 MPP problem
>
> Didier,
>
> Firstly, can you try with the nightly snapshot tarball. Since
> 2010.1.24
> (and 2010.1.25) there have been a number of changes specifically for
> intel 12.1 which are available in the nightly snapshot.
>
> Best wishes,
>
> Andy
>
> On 27/06/12 12:38, Didier Rebeix wrote:
> > 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
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
> >
>
>
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