[molpro-user] Molpro 2010.1.24 Intel compiler (+MKL) 12.1 MPP problem
Andy May
MayAJ1 at cardiff.ac.uk
Fri Jun 29 13:26:45 BST 2012
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
>
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