[molpro-user] Failed CCSD calculation with Molpro 2015 and Intel 2015
王黎明
wanglm at scut.edu.cn
Mon Jan 4 08:21:29 CET 2016
Dear All,
We are testing Molpro-2015 (binary version) on a new system. We are testing a CCSD(T)-F12 calculation. The system has 24 cores with 256 GB RAM. We have installed Intel compiler and MKL (2015 version) and OpenMPI-1.8.7. We have tried to use 12 or 18 cores to run the calculation, and they all failed. The input file and xml output is attached below (Details deleted to reduce the mail size).
This calculation can be done correctly on our old system with MKL-2013 and OpenMPI-1.6.5, using 6 cores and 800 MW RAM per core.
My guess is that intel 2015 does not work with Molpro 2015. But I am not sure.
Thanks in advavce!
Liming
--
Liming Wang, Ph D
School of Chemistry & Chemical Engineering
South China University of Technology
381, Wushan Rd.
Guangzhou, China 510640
E-Mail: wanglm at scut.edu.cn
ResearchGate: https://www.researchgate.net/profile/Liming_Wang6
**************** Input
***,(CH3)2CHOC(OO)CH3 RHF-UCCSD(T)-F12/cc-pVDZ-F12 // M06-2X/6-311++G(2df,2p)
MEMORY,1500,M
ANGSTROM
GEOMTYP=xyz
geometry={
22
Molecule ! (CH3)2CHOC(OO)(CH3)2 CH3COC-Trans COCH-Cis-02
O, 0.2811158514, -0.1038739459, 0.6717967484
C, 1.4246684528, 0.0630519814, -0.1777806603
H, 1.0922971201, 0.1379721628, -1.2157818884
C, 2.3509709615, -1.1284549531, -0.0108718142
H, 1.8609064567, -2.056708531, -0.3017721672
H, 3.2453674989, -1.0040207043, -0.6215060654
H, 2.653755546, -1.2121823056, 1.0332401308
C, 2.0824603135, 1.3697718182, 0.2220762725
H, 2.9691175516, 1.5538972741, -0.3843053789
H, 1.3840224971, 2.1948671847, 0.0940365356
H, 2.3797583034, 1.3265182756, 1.2702948726
C, -0.9414480888, -1.6633222017, -0.7546079606
H, -0.7017736226, -2.5139986606, -0.1193524597
H, -1.9284855751, -1.8096401429, -1.1889328676
H, -0.2146815057, -1.6062788209, -1.5627150721
C, -1.9730979479, -0.3944408988, 1.1802179623
H, -1.7511277966, -1.1879370109, 1.8907760984
H, -1.9428239101, 0.5640270164, 1.6925024397
H, -2.9630673145, -0.5538353897, 0.7571624734
C, -0.9290946713, -0.4018724105, 0.0883283803
O, -1.2753728092, 0.6537916035, -0.8959845034
O, -1.2572443109, 1.839109659, -0.3797150763
}
BASIS=cc-pVDZ-F12
{RHF;WF,NELEC=73,spin=1,CHARGE=0;}
{UCCSD(T)-F12 SCALE_TRIP=1; CORE,9; WF,NELEC=73,spin=1,CHARGE=0;}
*************** XML Output with error message: running with 12 core on a 24 core workstation
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2015.1 linked Nov 13 2015 17:13:29
**********************************************************************************************************************************
LABEL *
64 bit mpp version DATE: 01-Jan-16 TIME: 22:25:31
**********************************************************************************************************************************
SHA1: 41aa48e1468dac041f2eaabdf410f3ce2ee7f8bf
...
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
...
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
...
19 0.630D-05 0.125D-06 -459.39518312 1362.236491 0.28741 -0.85043 -0.02578 0 orth
!RHF STATE 1.1 Energy -459.395183118903
**********************************************************************************************************************************
...
1PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
UCCSD-F12 implementation by G. Knizia and H.-J. Werner, 2008
Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010
Basis set AUG-CC-PVDZ/JKFIT generated. Number of basis functions: 1190
Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 880
Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 947
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 9 ( 9 )
Number of closed-shell orbitals: 27 ( 27 )
Number of active orbitals: 1 ( 1 )
Number of external orbitals: 350 ( 350 )
...
Reference energy -459.395183118904
CABS relaxation correction to RHF -0.021233086695
New reference energy -459.416416205599
RMP2-F12 singles (MO) energy -0.004336695422
RMP2-F12 pair energy -1.922681654489
RMP2-F12 correlation energy -1.927018349911
RMP2-F12/3C(FIX) energy -461.343434555510
...
Starting RMP2 calculation
...
!RHF-RMP2 energy -461.012714289137
...
Starting UCCSD calculation
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.46949913 -1.58131530 -460.97649842 -1.58131530 -0.04618773 0.97D-02 0.82D-02 1 1 2035.69
2 1.50865877 -1.62241925 -461.01760237 -0.04110395 -0.00484644 0.72D-03 0.13D-02 2 2 2991.58
3 1.52997829 -1.63263536 -461.02781848 -0.01021612 -0.00097282 0.72D-03 0.10D-03 3 3 3898.32
4 1.54201668 -1.63639407 -461.03157719 -0.00375871 -0.00036244 0.27D-03 0.37D-04 4 4 5057.64
5 1.55465872 -1.63827319 -461.03345631 -0.00187912 -0.00011943 0.10D-03 0.89D-05 5 5 6034.89
6 1.56447217 -1.63913166 -461.03431478 -0.00085846 -0.00002219 0.12D-04 0.36D-05 6 6 7212.78
7 1.56846842 -1.63944760 -461.03463072 -0.00031594 -0.00000400 0.24D-05 0.68D-06 6 1 8327.92
8 1.56914074 -1.63950209 -461.03468521 -0.00005449 -0.00000093 0.46D-06 0.19D-06 6 2 9614.98
9 1.56943487 -1.63951780 -461.03470092 -0.00001571 -0.00000025 0.18D-06 0.39D-07 6 3 10570.06
10 1.56953478 -1.63952837 -461.03471149 -0.00001057 -0.00000008 0.62D-07 0.11D-07 6 4 11683.56
11 NaN NaN NaN NaN NaN 0.37D-07 NaN 6 5 13350.42
? Error
? Fatal programming error: next=0
? The problem occurs in ccdiis
--><error type="Error" location="ccdiis" message="Fatal programming error: next=0"/><!--
--></jobstep><!--
-->
<input>
<!--
--></job><!--
--></molpro>
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