From owner-chemistry*- at -*ccl.net Fri Dec 1 20:11:01 2017 From: "Igors Mihailovs igorsm(_)cfi.lu.lv" To: CCL Subject: CCL:G: Gaussian 09W program was freezing during the processing Message-Id: <-53081-171201032753-19890-ozEdaGp5dsdpW/N1T3UIQA]~[server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: lv-LV Content-Type: multipart/alternative; boundary="------------FB1BDE2EA7DD190BA855AC54" Date: Fri, 1 Dec 2017 10:27:43 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm- -cfi.lu.lv] This is a multi-part message in MIME format. --------------FB1BDE2EA7DD190BA855AC54 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear Morad, What exactly do You mean by freezing? Is CPU still busy (see e.g. /Task Manager/)? When I had problems with launching /Gaussian/ on some elderly server station (but also with /Intel Xeon/ CPU, /64-bit Intel® Xeon® Processor 3.20 GHz, 2M Cache, 800 MHz FS//B/), I had this error message: Error: illegal instruction, illegal opcode This certainly means there is a problem with CPU instructions, i.e., /Gaussian/ is not compiled on a similar system. Do You see any error messages if You launch /Gaussian/ from /Wind//ows Command Prompt/? It can also be helpful if Your Route section began with #P rather than just # – then we could have seen more specifically when the error happens. With best intentions, Igors Mihailovs Research assistant ISSP ULatvia On 28/11/17 18:49, Morad El-Hendawy morad.elhendawy^_^yahoo.com wrote: > Sent to CCL by: "Morad El-Hendawy" [morad.elhendawy-,-yahoo.com] > Dear CCLers, > > Recently we bought a server with Intel Xeon Processor E5-2698 v4 then > installed Windows Server 2008 (64 bit) operating system. We installed > Gaussian 09W program properly and tested methane molecule for single > point energy calculation but the program stopped at two electron integral > calculations stage. Although PM6 was used for computation but the > program was freezing. Herein, you can see the output. > > Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 > 27-Nov-2017 > ****************************************** > ----------------------- > # pm6 geom=connectivity > ----------------------- > 1/38=1,57=2/1; > 2/12=2,17=6,18=5,40=1/2; > 3/5=2,16=1,25=1,41=3900000/1,2,3; > 4/35=1/1; > 5/5=2,35=1,38=5/2; > 6/7=2,8=2,9=2,10=2,28=1/1; > 99/5=1,9=1/99; > ------------------- > Title Card Required > ------------------- > Symbolic Z-matrix: > Charge = 0 Multiplicity = 1 > C 0.46908 0.2234 -0.01464 > H 0.82574 -0.78541 -0.01464 > H 0.82576 0.7278 0.85901 > H 0.82576 0.7278 -0.88829 > H -0.60092 0.22341 -0.01464 > > Input orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 6 0 0.469083 0.223401 -0.014643 > 2 1 0 0.825738 -0.785409 -0.014643 > 3 1 0 0.825756 0.727799 0.859009 > 4 1 0 0.825756 0.727799 -0.888294 > 5 1 0 -0.600917 0.223414 -0.014643 > --------------------------------------------------------------------- > Distance matrix (angstroms): > 1 2 3 4 5 > 1 C 0.000000 > 2 H 1.070000 0.000000 > 3 H 1.070000 1.747302 0.000000 > 4 H 1.070000 1.747302 1.747303 0.000000 > 5 H 1.070000 1.747303 1.747303 1.747303 0.000000 > Stoichiometry CH4 > Framework group T[O(C),4C3(H)] > Deg. of freedom 1 > Full point group T NOp 12 > Largest Abelian subgroup D2 NOp 4 > Largest concise Abelian subgroup D2 NOp 4 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 6 0 0.000000 0.000000 0.000000 > 2 1 0 0.617765 0.617765 0.617765 > 3 1 0 -0.617765 -0.617765 0.617765 > 4 1 0 -0.617765 0.617765 -0.617765 > 5 1 0 0.617765 -0.617765 -0.617765 > --------------------------------------------------------------------- > Rotational constants (GHZ): 164.2463785 164.2463785 164.2463785 > Standard basis: VSTO-6G (5D, 7F) > There are 2 symmetry adapted basis functions of A symmetry. > There are 2 symmetry adapted basis functions of B1 symmetry. > There are 2 symmetry adapted basis functions of B2 symmetry. > There are 2 symmetry adapted basis functions of B3 symmetry. > Integral buffers will be 262144 words long. > Regular integral format. > Two-electron integral symmetry is turned off. > 8 basis functions, 48 primitive gaussians, 8 cartesian basis > functions > 4 alpha electrons 4 beta electrons > nuclear repulsion energy 14.5519821625 Hartrees. > Do NDO integrals. > One-electron integrals computed using PRISM. > NBasis= 8 RedAO= F NBF= 2 2 2 2 > NBsUse= 8 1.00D-04 NBFU= 2 2 2 2 > > > The question: Is G09RevA.02 is not compiled with Windows Server 2008 > and/or server hardware? > Any help please? > > > > Morad El-Hendawy, Ph.D. > Assiut University, Egypt --------------FB1BDE2EA7DD190BA855AC54 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Dear Morad,

What exactly do You mean by freezing? Is CPU still busy (see e.g. Task Manager)?

When I had problems with launching Gaussian on some elderly server station (but also with Intel Xeon CPU, 64-bit Intel® Xeon® Processor 3.20 GHz, 2M Cache, 800 MHz FSB), I had this error message:

Error: illegal instruction, illegal opcode

This certainly means there is a problem with CPU instructions, i.e., Gaussian is not compiled on a similar system. Do You see any error messages if You launch Gaussian from Windows Command Prompt?

It can also be helpful if Your Route section began with #P rather than just # – then we could have seen more specifically when the error happens.

With best intentions,
Igors Mihailovs
Research assistant
ISSP ULatvia

On 28/11/17 18:49, Morad El-Hendawy morad.elhendawy^_^yahoo.com wrote:
Sent to CCL by: "Morad  El-Hendawy" [morad.elhendawy-,-yahoo.com]
Dear CCLers,

Recently we bought a server with Intel Xeon Processor E5-2698 v4 then 
installed Windows Server 2008 (64 bit) operating system. We installed 
Gaussian 09W program properly and tested methane molecule for single 
point energy calculation but the program stopped at two electron integral 
calculations stage.  Although PM6 was used for computation but the 
program was freezing. Herein, you can see the output.

Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
                27-Nov-2017 
 ******************************************
 -----------------------
 # pm6 geom=connectivity
 -----------------------
 1/38=1,57=2/1;
 2/12=2,17=6,18=5,40=1/2;
 3/5=2,16=1,25=1,41=3900000/1,2,3;
 4/35=1/1;
 5/5=2,35=1,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 99/5=1,9=1/99;
 -------------------
 Title Card Required
 -------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C                     0.46908   0.2234   -0.01464 
 H                     0.82574  -0.78541  -0.01464 
 H                     0.82576   0.7278    0.85901 
 H                     0.82576   0.7278   -0.88829 
 H                    -0.60092   0.22341  -0.01464 
 
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.469083    0.223401   -0.014643
      2          1           0        0.825738   -0.785409   -0.014643
      3          1           0        0.825756    0.727799    0.859009
      4          1           0        0.825756    0.727799   -0.888294
      5          1           0       -0.600917    0.223414   -0.014643
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  H    1.070000   0.000000
     3  H    1.070000   1.747302   0.000000
     4  H    1.070000   1.747302   1.747303   0.000000
     5  H    1.070000   1.747303   1.747303   1.747303   0.000000
 Stoichiometry    CH4
 Framework group  T[O(C),4C3(H)]
 Deg. of freedom     1
 Full point group                 T       NOp  12
 Largest Abelian subgroup         D2      NOp   4
 Largest concise Abelian subgroup D2      NOp   4
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          1           0        0.617765    0.617765    0.617765
      3          1           0       -0.617765   -0.617765    0.617765
      4          1           0       -0.617765    0.617765   -0.617765
      5          1           0        0.617765   -0.617765   -0.617765
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    164.2463785    164.2463785    164.2463785
 Standard basis: VSTO-6G (5D, 7F)
 There are     2 symmetry adapted basis functions of A   symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 There are     2 symmetry adapted basis functions of B3  symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
     8 basis functions,    48 primitive gaussians,     8 cartesian basis 
functions
     4 alpha electrons        4 beta electrons
       nuclear repulsion energy        14.5519821625 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=     8 RedAO= F  NBF=     2     2     2     2
 NBsUse=     8 1.00D-04 NBFU=     2     2     2     2


The question: Is G09RevA.02 is not compiled with Windows Server 2008 
and/or server hardware?
Any help please?



Morad El-Hendawy, Ph.D.
Assiut University, Egypt
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