Dear All,<br><br>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).<br><br>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.<br><br>My guess is that intel 2015 does not work with Molpro 2015. But I am not sure.<br><br>Thanks in advavce!<br><br>Liming<br><br><span>--<br>Liming Wang, Ph D<br>School of Chemistry & Chemical Engineering<br>South China University of Technology<br>381, Wushan Rd.<br>Guangzhou, China 510640<br>E-Mail: <a target="_blank" href="mailto:wanglm@scut.edu.cn">wanglm@scut.edu.cn</a><br>ResearchGate: https://www.researchgate.net/profile/Liming_Wang6<br><br>**************** Input<br>***,(CH3)2CHOC(OO)CH3 RHF-UCCSD(T)-F12/cc-pVDZ-F12 // M06-2X/6-311++G(2df,2p)<br> MEMORY,1500,M<br> ANGSTROM<br> GEOMTYP=xyz<br> geometry={<br> 22<br> Molecule &nb
sp; 
; ! (CH3)2CHOC(OO)(CH3)2 CH3COC-Trans COCH-Cis-02<br> O, 0.2811158514, -0.1038739459, 0.6717967484<br> C, 1.4246684528, 0.0630519814, -0.1777806603<br> H, 1.0922971201, 0.1379721628, -1.2157818884<br> C, 2.3509709615, -1.1284549531, -0.0108718142<br> H, 1.8609064567, -2.056708531, -0.3017721672<br> H, 3.2453674989, -1.0040207043, -0.6215060654<br> H, 2.653755546, -1.2121823056, 1.0332401308<br> C, 2.0824603135, 1.3697718182, 0.
22207627
25<br> H, 2.9691175516, 1.5538972741, -0.3843053789<br> H, 1.3840224971, 2.1948671847, 0.0940365356<br> H, 2.3797583034, 1.3265182756, 1.2702948726<br> C, -0.9414480888, -1.6633222017, -0.7546079606<br> H, -0.7017736226, -2.5139986606, -0.1193524597<br> H, -1.9284855751, -1.8096401429, -1.1889328676<br> H, -0.2146815057, -1.6062788209, -1.5627150721<br> C, -1.9730979479, -0.3944408988, 1.1802179623<br> H, -1.7511277966, -1.1879370109, 1.8907760984<br> H, -1.9428239101, 0.5640270164, 1.6925024397<br> H, -2.9630673145, -0.5538353897, 0.7571624734<br> C, -0.9290946713, -0.4018724105, 0.0883283803<br> O, -1.2753728092, 0.6537916035, -0.8959845034<br> O, -1.2572
443109,&
nbsp; 1.839109659, -0.3797150763<br> }<br> BASIS=cc-pVDZ-F12<br> {RHF;WF,NELEC=73,spin=1,CHARGE=0;}<br> {UCCSD(T)-F12 SCALE_TRIP=1; CORE,9; WF,NELEC=73,spin=1,CHARGE=0;}<br><br>*************** XML Output with error message: running with 12 core on a 24 core workstation<br><br> *** PROGRAM SYSTEM MOLPRO ***<br> Copyright, TTI GmbH Stuttgart, 2015<br> &n
bsp;&nbs
p; Version 2015.1 linked Nov 13 2015 17:13:29<br><br><br> **********************************************************************************************************************************<br> LABEL *<br> 64 bit mpp version DATE: 01-Jan-16 TIME: 22:25:31<br> **********************************************************************************************************************************<br><br> SHA1: &n
bsp;&nbs
p; 41aa48e1468dac041f2eaabdf410f3ce2ee7f8bf<br>...<br> **********************************************************************************************************************************<br><br>1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner<br>...<br> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.<br>...<br> 19 0.630D-05 0.125D-06 -459.39518312 1362.236491 0.28741 -0.85043 -0.02578 0&nbs
p;
orth<br><br> !RHF STATE 1.1 Energy -459.395183118903<br><br> **********************************************************************************************************************************<br>...<br>1PROGRAM
* CCSD (Unrestricted open-shell coupled cluster) Authors: C.
Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992<br><br> UCCSD-F12 implementation by G. Knizia and H.-J. Werner, 2008<br><br> Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010<br><br> Basis set AUG-CC-PVDZ/JKFIT generated. Number of basis functions: 1190<br> Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 880<br> Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 947<br><br> Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06<br><br> CCSD(T) terms to be evaluated (factor= 1.000)<br><br><br> Number of core orbitals: &
nbsp;&nb
sp; 9 ( 9 )<br> Number of closed-shell orbitals: 27 ( 27 )<br> Number of active orbitals: 1 ( 1 )<br> Number of external orbitals: 350 ( 350 )<br>...<br> Reference energy -459.395183118904<br> CABS relaxation correction to RHF -0.021233086695<br> New reference energy -459.416416205599<br> RMP2-F12 singles (MO) energy -0.004336695422<br> RMP2-F12 pair energy -1.922681654489<br> RMP2-F12 correlation energy &nb
sp; 
; -1.927018349911<br> RMP2-F12/3C(FIX) energy -461.343434555510<br><br>...<br> Starting RMP2 calculation<br>...<br> !RHF-RMP2 energy -461.012714289137<br>...<br> Starting UCCSD calculation<br><br> ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME<br> 1 1.46949913 -1.58131530 -460.97649842 -1.58131530 -0.04618773 0.97D-02 0.82D-02 1 1 2035.69<br> 2 1.50865877 &
nbsp;&nb
sp; -1.62241925 -461.01760237 -0.04110395 -0.00484644 0.72D-03 0.13D-02 2 2 2991.58<br> 3 1.52997829 -1.63263536 -461.02781848 -0.01021612 -0.00097282 0.72D-03 0.10D-03 3 3 3898.32<br> 4 1.54201668 -1.63639407 -461.03157719 -0.00375871 -0.00036244 0.27D-03 0.37D-04 4 4 5057.64<br> 5 1.55465872 -1.63827319 -461.03345631 -0.00187912 -0.00011943 0.10D-03 0.89D-05 5 5 6034.89<br> 6 1.56447217 -1.63913166 -461.03431478 -0.00085846 &n
bsp;&nbs
p; -0.00002219 0.12D-04 0.36D-05 6 6 7212.78<br> 7 1.56846842 -1.63944760 -461.03463072 -0.00031594 -0.00000400 0.24D-05 0.68D-06 6 1 8327.92<br> 8 1.56914074 -1.63950209 -461.03468521 -0.00005449 -0.00000093 0.46D-06 0.19D-06 6 2 9614.98<br> 9 1.56943487 -1.63951780 -461.03470092 -0.00001571 -0.00000025 0.18D-06 0.39D-07 6 3 10570.06<br> 10 1.56953478 -1.63952837 -461.03471149 -0.00001057 -0.00000008 0.62D-07 0.11D-07 6 4 11683.56<br> 11&
nbsp;&nb
sp; NaN NaN NaN NaN NaN 0.37D-07 NaN 6 5 13350.42<br> ? Error<br> ? Fatal programming error: next=0<br> ? The problem occurs in ccdiis<br> --><error type="Error" location="ccdiis" message="Fatal programming error: next=0"/><!--<br> --></jobstep><!--<br> --><br> <input><br> <!--<br> --></job><!--<br>--></molpro><br><br></span>