{SPAM}? Re: [molpro-user] failure of glycin_dmp4 test - more dsyev/diag2 problems?
Dr Seth OLSEN
s.olsen1 at uq.edu.au
Tue Dec 7 05:56:13 GMT 2004
Hi Molpro-Users,
Concerning this thread, the standard output that is printed upon the failure of 'glycin-dmp4' is:
0:0:termxy:: 0
Last System Error Message from Task 0:: Numerical result out of range
0: ARMCI aborting 0 (0).
system error message: Numerical result out of range
1: interrupt(1)
WaitAll: No children or error in wait?
The same error seems to occur whether molpro is run on 1 or 2 cpus (out of 2) on this node.
Cheers,
Seth
ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia
tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au
ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
----- Original Message -----
From: Dr Seth OLSEN <s.olsen1 at uq.edu.au>
Date: Tuesday, December 7, 2004 3:45 pm
Subject: {SPAM}? [molpro-user] {SPAM}? failure of glycin_dmp4 test - more dsyev/diag2 problems?
>
>
> Hi Molpro-Users,
>
> I installed MolPro on top of GA(tcgmsg), (both compiled with ifort
> 8.1) on a dual Xeon node running RedHat 9. The MKL Blas and lapack
> libraires were used, and the blas level is set to 3. All the test
> jobs were passed except 'glycin_dmp4.test'. Is this a known
> problem? I've seen issues regarding 'dsyev' and 'diag2' in the
> user-list before, though they seem to occur at other points in the
> execution. The output of the job is as follows:
>
> *****glycin_dmp4.errout****
> MPP nodes nproc
> sphinx061 2
> ga_uses_ma=false, calling ma_init with nominal heap. Any -G option
> will be ignored.
>
> Primary working directories: /tmp/root
> Secondary working directories: /tmp/root
>
> blaslib=mkl_ia32
>
> MPP tuning parameters: Latency= 1000 Microseconds, Broadcast
> speed= 20 MB/sec
> default implementation of scratch files=sf
>
> Including file /opt/molpro/molpro2002.6/testjobs/../bin/molproi.rc
>
> ! $Revision: 2002.1 $
> ***,glycin
> Including file /opt/molpro/molpro2002.6/testjobs/../bin/molproi.rc
> gparam,nobuff
> memory,4,m
>
> gthresh,energy=1.d-8
>
> roh=0.951117 Ang
> rcoh=1.329162 Ang
> rco=1.186198 Ang
> rcc=1.511992 Ang
> rch=1.091909 Ang
> rcn=1.438365 Ang
> rhnh=1.006138 Ang
>
> occ=125.2100
> hoc=108.1380
> oco=122.8284
> ccq=119.7250
> hch=105.7177
> ccn=115.0690
> cnq=123.6511
> hnh=105.1891
>
> Geometry={nosym
> H0
> O0,H0,roh
> C11,O0,rcoh,H0,hoc
> O1,C11,rco,O0,oco,H0,0
> C12,C11,rcc,O1,occ,O0,180
> Q1,C12,1,C11,ccq,O1,180
> H11,C12,rch,Q1,0.5*hch,C11,90
> H12,C12,rch,Q1,-0.5*hch,C11,90
> N1,C12,rcn,C11,ccn,O1,0
>
> Q99,N1,1,C12,cnq,C11,0
> H991,N1,rhnh,Q99,0.5*hnh,C12,90
> H992,N1,rhnh,Q99,-0.5*hnh,C12,90
> }
> gprint,cpu
> direct,print_dkext=2,permz=1
> basis=vdz
>
> hf;
>
> mp4;
> direct,drvkext=1
> notripl
> e(1)=energy
> drvk(1)=1
> prog(1)='DMP4(SDQ)'
> mp4;
> direct,drvkext=0
> notripl
> e(2)=energy
> drvk(2)=0
> prog(2)='DMP4(SDQ)'
> mp4;
> direct,drvkext=-1
> notripl
> e(3)=energy
> drvk(3)=-1
> prog(3)='DMP4(SDQ)'
>
> eold=[-283.697152257116,-283.697152251292,-283.697152251292]
>
> de=e-eold
> demax=max(abs(de))
> if(demax.lt.1.d-7) then
> table,prog,drvk,e
> text,no errors in glycin_dmp4.test
> else
> table,prog,drvk,e,eold,de
> text,ERRORS DETECTED in glycin_dmp4.test, demax=$demax
> endif
>
>
> Variables initialized (306), CPU time= 0.01 sec
> Default parameters read. Elapsed time= 0.02 sec
> Checking input...
> Passed
> 1
>
>
> *** PROGRAM SYSTEM MOLPRO
> ***
> Copyright, University College Cardiff
> Consultants Limited, 2004
>
> Version 2002.6 linked 7 Dec
> 2004 13:16:34
>
>
>
> ********************************************************************************************************************************** LABEL * GLYCIN
> Linux-2.4.20-37.9.legacysmp/sphinx061(i686) 32 bit mpp version
> DATE: 7-Dec-04 TIME: 14:47:52
>
> **********************************************************************************************************************************
> Installed patches: altix_reshape amd64_ifc_i8_blas4a ampr
> blas_mkl_ia32 cardiff_doc cardiff_driver
> cidps_orthp ciexit cioccsym citation compress
> config_pathscale configure_xeon corlsi
> darwin_conf defbas_update dft_orbital_hi displace4
> doc_module1 doc_module2 dplace enest_dummy
> erel_variables fujitsu_conf
> fujitsu-ssl2 ga_conflict2 hpux1131
> ia64root_check lapack_init largefiles
> lsint merge_orbdom mkl60 mkl61 modelopt
> molden_orbital_normalization mpputil mxm_fujitsu
> mxmsu natorb nec_parse opteron2
> opteron6 opteron_conf opteron_parse2
> parse_i686_i4_compat parse_ia64 parse_x86_64_i4
> patcher_printf pathf90 pbs_nodelist
> pname_intsize posinp project_dav
> prop_qm pseudo_libmol2 readop_multipole_nps
> rpm_key scfocc sse2
> sun_forte8 sx_updates updui_trap_overflow
> wrapper_makefile
> **********************************************************************************************************************************
> MOLPRO SYSTEM PARAMETERS:
>
> LSEG = 128 INTREL = 2 IVECT = 1 MINVEC = 7
> IBANK = 2 LTRACK = 4096
> LTR = 1 NCPUS = 1 NOBUFF = 1 IASYN = 0
> NCACHE = 12288 MXMBLK = 64
> MXMBLN = 64 MINBR1 = 1000 NCHUNK = 1 LENBUF = 32768
> NTR = 32768 MXDMP = 3
> UNROLL = 2 NOBLAS = 0 MINDGM = 22 MINDGV = 32
>
>
> THRESHOLDS:
>
> ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11
> PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
> ENERGY = 1.00D-08 GRADIENT= 1.00D-02 STEP = 1.00D-03
> ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04
> PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
> OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-09
> COMPRESS= 1.00D-11 VARMIN = 1.00D-07
>
> SETTING ROH = 0.95111700 ANG
> SETTING RCOH = 1.32916200 ANG
> SETTING RCO = 1.18619800 ANG
> SETTING RCC = 1.51199200 ANG
> SETTING RCH = 1.09190900 ANG
> SETTING RCN = 1.43836500 ANG
> SETTING RHNH = 1.00613800 ANG
> SETTING OCC = 125.21000000
> SETTING HOC = 108.13800000
> SETTING OCO = 122.82840000
> SETTING CCQ = 119.72500000
> SETTING HCH = 105.71770000
> SETTING CCN = 115.06900000
> SETTING CNQ = 123.65110000
> SETTING HNH = 105.18910000
>
>
> INPUT OPTIONS FOR INTEGRAL_DIRECT METHODS:
>
> PRINT_DKEXT = 2
> PERMZ = 1.0
>
> SETTING BASIS = VDZ
>
> Variable memory set to 4000000 words, buffer space 230000 words
>
>
>
> Using spherical harmonics
>
> Library entry H S cc-pVDZ selected for orbital
> group 1
> Library entry H P cc-pVDZ selected for orbital
> group 1
> Library entry O S cc-pVDZ selected for orbital
> group 2
> Library entry O P cc-pVDZ selected for orbital
> group 2
> Library entry O D cc-pVDZ selected for orbital
> group 2
> Library entry C S cc-pVDZ selected for orbital
> group 3
> Library entry C P cc-pVDZ selected for orbital
> group 3
> Library entry C D cc-pVDZ selected for orbital
> group 3
> Library entry N S cc-pVDZ selected for orbital
> group 4
> Library entry N P cc-pVDZ selected for orbital
> group 4
> Library entry N D cc-pVDZ selected for orbital
> group 4
>
> 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
> Rotational constants: 10.6653623 3.9424092
> 2.9737703 GHz
>
> Point group C1
>
>
>
> ATOMIC COORDINATES
>
> NR ATOM CHARGE X Y Z
>
> 1 H0 1.00 -4.442754541 -0.200612901 0.000000000
> 2 H11 1.00 1.371684047 -2.650008138 1.644847363
> 3 H12 1.00 1.371684047 -2.650008138 -1.644847363
> 4 H991 1.00 3.793724286 1.179939287 -1.510330625
> 5 H992 1.00 3.793724286 1.179939287 1.510330625
> 6 O0 8.00 -3.006641746 -1.281376014 0.000000000
> 7 O1 8.00 -1.027543787 2.395777664 0.000000000
> 8 C11 6.00 -0.946580802 0.155651086 0.000000000
> 9 C12 6.00 1.445898614 -1.406374234 0.000000000
> 10 N1 7.00 3.756232976 0.025585337 0.000000000
>
> Bond lengths in Bohr (Angstrom)
>
> 1--6 1.797350513 2--9 2.063408814 3--9 2.063408814 4-10
> 1.901325127 5-10 1.901325127
> (0.951117000) (1.091909000) (1.091909000)
> (1.006138000) (1.006138000)
>
> 6--8 2.511751974 7--8 2.241589188 8--9 2.857250577 9-10
> 2.718115722 (1.329162000) (1.186198000)
> (1.511992000) (1.438365000)
>
> Bond angles
>
> 1--6--8 108.13800000 2--9--3 105.71770000 2--9--8
> 107.42019855 2--9-10 110.37055668
>
> 3--9--8 107.42019855 3--9-10 110.37055668 4-10--5
> 105.18910000 4-10--9 109.67044574
>
> 5-10--9 109.67044574 6--8--7 122.82840000 6--8--9
> 111.96160000 7--8--9 125.21000000
>
> 8--9-10 115.06900000
>
> NUCLEAR CHARGE: 40
> NUMBER OF PRIMITIVE AOS: 170
> NUMBER OF SYMMETRY AOS: 165
> NUMBER OF CONTRACTIONS: 95 ( 95A )
> NUMBER OF CORE ORBITALS: 5 ( 5A )
> NUMBER OF VALENCE ORBITALS: 25 ( 25A )
>
>
> NUCLEAR REPULSION ENERGY 181.18605539
>
> CPU FOR ONE-ELECTRON INTEGRALS: 0.01 SEC
>
> Eigenvalues of metric
>
> 1 0.256E-02 0.700E-02 0.938E-02 0.103E-01 0.174E-01 0.254E-
> 01 0.310E-01 0.353E-01
>
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000
> 0.000000 0.000000
>
> Total CPU times:
> 1 2 SUM
> BINPUT 0.03 0.03 0.06
> ARINP 0.00 0.01 0.01
> ONEINT 0.02 0.01 0.03
> S**(-1/2) 0.01 0.02 0.03
> SEWARD 0.03 0.03 0.06
> PROP 0.03 0.03 0.06
>
> Elapsed times:
> 1 2 MAX
> BINPUT 0.04 0.04 0.04
> ARINP 0.00 0.00 0.00
> ONEINT 0.02 0.02 0.02
> S**(-1/2) 0.01 0.01 0.01
> SEWARD 0.03 0.03 0.03
> PROP 0.03 0.03 0.03
>
>
>
>
> ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 18 2.12 600 500 700
> 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM
> ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210
> 1080 1600 129 1650 1700
> V H0 H01
> AOSYM SMH P2S MOLCAS OPER
>
>
> TIMINGS FOR STEP INT:
>
> ELAPSED TIME: 0.29 SEC
> USER CPU: 0.18 SEC ( 62.1%)
> SYSTEM CPU: 0.10 SEC ( 34.5%)
> TOTAL CPU: 0.28 SEC ( 96.6%)
>
> PROGRAMS * TOTAL INT
> CPU TIMES * 0.18 0.07
> REAL TIME * 0.29 SEC
> DISK USED * 0.00 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
>
> **********************************************************************************************************************************1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS: 20+ 20-
> CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-09 (Energy)
> INTEGRAL THRESHOLDS: 1.00E-08 (Initial) 1.00E-11 (Final)
> MAX. NUMBER OF ITERATIONS: 60
> INTERPOLATION TYPE: DIIS
> INTERPOLATION STEPS: 2 (START) 1 (STEP)
> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
>
>
>
>
>
> Task lists initialized. ntask= 123 mintsk= 43.
> maxtsk= 1103.
> Orbital guess generated from atomic densities. Occupancy: 20
> Molecular orbital dump at record 2100.2
>
> Direct Fock-matrix evaluation. Authors: Roland Lindh &
> Martin Schuetz (1993/96)
>
> Integral Threshold: 0.1D-07
> Threshold for writing integrals: 0.1D-06
> Prescreening on density matrix: ON
> Calculation will be performed fully direct
>
> Task lists initialized. ntask= 123 mintsk= 43.
> maxtsk= 1103.
>
> ITERATION DDIFF GRAD ENERGY 2-
> EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT)
> 1 0.000D+00 0.000D+00 -282.75627016
> 565.753773 -0.696871 -0.593238 0.000000 0 1.4 1.8
> diag
> ? Error
> ? failure in dsyev
> ? The problem occurs in diag2
>
> ERROR EXIT
> CURRENT STACK: DIAG2 RHFPRO HF-SCF MAIN
>
>
>
> ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 22 2.41 600 500 700
> 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM
> ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210
> 1080 1600 129 1650 1700 1120 1130
> V H0 H01
> AOSYM SMH P2S MOLCAS OPER
> 2901 3000
>
> 2 3 0.39 700 1000 2100
> GEOM BASIS RHF
>
> 4 3 0.11 2400 8000 8001
>
> PROGRAMS * TOTAL HF-SCF INT
> CPU TIMES * 58.35 58.11 0.07
> REAL TIME * 58.82 SEC
> DISK USED * 0.00 MB
> SF USED * 0.11 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
>
> **********************************************************************************************************************************
> GA ERROR termxy
>
> GA ERROR ^@^@^@^@
> 1:1:termxy:: 0
> 0:0:termxy:: 0
> 1: ARMCI aborting 0 (0).
> 0: ARMCI aborting 0 (0).
> tmp =
> /root/pdir//opt/molpro/molpro2002.6/bin/molprop_2002_6_i4_p4_tcgmsg.exe.p Creating: host=sphinx061, user=root,
>
> file=/opt/molpro/molpro2002.6/bin/molprop_2002_6_i4_p4_tcgmsg.exe, port=33723
> glycin_dmp4.test: ERRORS DETECTED: non-zero return code ... inspect
> output
>
> Thanks,
>
> Seth
>
> ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
>
> Dr Seth Olsen, PhD
> Postdoctoral Fellow, Computational Systems Biology Group
> Centre for Computational Molecular Science
> Chemistry Building,
> The University of Queensland
> Qld 4072, Brisbane, Australia
>
> tel (617) 33653732
> fax (617) 33654623
> email: s.olsen1 at uq.edu.au
> Web: www.ccms.uq.edu.au
>
> ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms
>
>
>
>
>
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