Issue with pspw using nwchem 6.3 on AMD Bulldozer -- bug in nwchem 6.3?

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While playing around with the pspw module using nwchem 6.3 I noticed that while the jobs would finish without issue on my AMD Athlon II X3 445, AMD Phenom II X6 1055T and Intel i5-2400 nodes, they failed to converge on my FX8150 and FX8350 nodes. Instead, the structures blew up. I've tried no external blas, openblas and acml (int; with and without fma4), all with the same results. However, the jobs do converge on the bulldozer and vishera (FX 8x50) cpus when using nwchem 6.1.1, with would indicate an issue specific to nwchem 6.3.

Edit: I've never noticed any issues using the DFT module -- it's only pspw that's causing the issue, and only in nwchem 6.3

(There's also a very minor typo in the nwchem code (src/band/minimizer/band_minimizer.F) -- it says Grassman/Stiefel with one n in Grassmann, rather than two.)

I'm not trying to do any production work in pspw, but rather I just want to report a possible bug.

The following job was used (it's just a random test job that triggers the issue):
scratch_dir /home/me/scratch
Title "pspw test job"

Start  biphenyl_cation_twisted-1

echo

charge 1

geometry autosym units angstrom
 C     0.00000     -3.54034     0.00000
 C     -1.20296     -2.84049     -0.216000
 C     -1.20944     -1.46171     -0.206253
 C     0.00000     -0.721866     0.00000
 C     1.20944     -1.46171     0.206253
 C     1.20296     -2.84049     0.216000
 C     0.00000     0.721866     0.00000
 C     1.20944     1.46171     -0.206253
 C     1.20296     2.84049     -0.216000
 C     -1.20944     1.46171     0.206253
 C     0.00000     3.54034     0.00000
 C     -1.20296     2.84049     0.216000
 H     0.00000     -4.62590     0.00000
 H     -2.12200     -3.38761     -0.395378
 H     -2.13673     -0.938003     -0.401924
 H     2.12200     -3.38761     0.395378
 H     2.12200     3.38761     -0.395378
 H     -2.13673     0.938003     0.401924
 H     0.00000     4.62590     0.00000
 H     -2.12200     3.38761     0.395378
 H     2.13673     0.938003     -0.401924
 H     2.13673     -0.938003     0.401924
end

ecce_print /home/me/neon/job1056/ecce.out

nwpw
  simulation_cell
     lattice_vectors
      2.000000e+01 0.000000e+00 0.000000e+00
      0.000000e+00 2.000000e+01 0.000000e+00
      0.000000e+00 0.000000e+00 2.000000e+01
  end 
  mult 2
  np_dimensions -1  -1  
  tolerances 1e-7  1e-7
end

driver
  default
end

task pspw optimize


The following nodes worked fine:
AMD Athlon II X3, 8 Gb RAM
AMD Phenom II X6, 8 Gb RAM
Intel i5-2400, 16 Gb RAM

The final structure was this:
22
Structure 1
C               0.00000            -3.43835             0.00000
C              -1.17952            -2.76904            -0.27325
C              -1.18743            -1.41309            -0.25617
C               0.00000            -0.70724             0.00000
C               1.18743            -1.41309             0.25617
C               1.17952            -2.76904             0.27325
C               0.00000             0.70724             0.00000
C               1.18743             1.41309            -0.25617
C               1.17952             2.76904            -0.27325
C              -1.18743             1.41309             0.25617
C               0.00000             3.43835             0.00000
C              -1.17952             2.76904             0.27325
H               0.00000            -4.51201             0.00000
H              -2.07930            -3.32101            -0.49999
H              -2.09224            -0.87241            -0.48912
H               2.07930            -3.32101             0.49999
H               2.07930             3.32101            -0.49999
H              -2.09224             0.87241             0.48912
H               0.00000             4.51201             0.00000
H              -2.07930             3.32101             0.49999
H               2.09224             0.87241            -0.48912
H               2.09224            -0.87241             0.48912


cat nwch.nwout|grep "Total PSPW energy"
 Total PSPW energy   :  -0.7403126784E+02
 Total PSPW energy   :  -0.7403944621E+02
 Total PSPW energy   :  -0.7404121161E+02
 Total PSPW energy   :  -0.7404171961E+02
 Total PSPW energy   :  -0.7404173291E+02
 Total PSPW energy   :  -0.7404176133E+02
 Total PSPW energy   :  -0.7404176138E+02
 Total PSPW energy   :  -0.7404178719E+02
 Total PSPW energy   :  -0.7404179836E+02
 Total PSPW energy   :  -0.7404181219E+02
 Total PSPW energy   :  -0.7404181529E+02
 Total PSPW energy   :  -0.7404183416E+02
 Total PSPW energy   :  -0.7404183384E+02
 Total PSPW energy   :  -0.7404182554E+02
 Total PSPW energy   :  -0.7404183894E+02
 Total PSPW energy   :  -0.7404184777E+02
 Total PSPW energy   :  -0.7404184781E+02
 Total PSPW energy   :  -0.7404185248E+02
 Total PSPW energy   :  -0.7404185252E+02
 Total PSPW energy   :  -0.7404183390E+02
 Total PSPW energy   :  -0.7404185160E+02
 Total PSPW energy   :  -0.7404185179E+02
 Total PSPW energy   :  -0.7404185172E+02
 Total PSPW energy   :  -0.7404185163E+02
 Total PSPW energy   :  -0.7404185167E+02


The step/energy data for the first geometry cycle behaves:
== Energy Calculation ==


          ====== Grassmann conjugate gradient iteration ======
     >>>  ITERATION STARTED AT Wed Nov 13 14:25:02 2013  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
     -  15 steepest descent iterations performed
      10   -0.3692699170E+02   -0.26760E+01    0.53590E-02
     -  10 steepest descent iterations performed
      20   -0.6158204365E+02   -0.41876E+00    0.31092E-03
     -  10 steepest descent iterations performed
      30   -0.7003979846E+02   -0.12758E+00    0.42769E-04
     -  10 steepest descent iterations performed
      40   -0.7263392229E+02   -0.34324E-01    0.21020E-04
     -  10 steepest descent iterations performed
      50   -0.7336419645E+02   -0.13767E-01    0.10561E-04
     -  10 steepest descent iterations performed
      60   -0.7380342913E+02   -0.14352E-01    0.99511E-06
     -  10 steepest descent iterations performed
      70   -0.7397649640E+02   -0.61870E-02    0.24790E-04
      80   -0.7401568945E+02   -0.25650E-02    0.10674E-04
 [..]
     270   -0.7403126784E+02   -0.99193E-07    0.18719E-09
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Wed Nov 13 14:49:47 2013  <<<



The following nodes lead to exploding structures:
AMD FX8150, 32 Gb RAM
AMD FX8350, 32 Gb RAM

22
Structure 23
C               0.00000            -3.28702             0.00000
C              -3.07661            -4.04679            -3.00814
C              -2.98013            -0.93045            -3.30301
C               0.00000            -1.11917             0.00000
C               2.98013            -0.93045             3.30301
C               3.07661            -4.04679             3.00814
C               0.00000             1.11917             0.00000
C               2.98013             0.93045            -3.30301
C               3.07661             4.04679            -3.00814
C              -2.98013             0.93045             3.30301
C               0.00000             3.28702             0.00000
C              -3.07661             4.04679             3.00814
H               0.00000            -4.78561             0.00000
H              -4.23747            -6.33817            -3.55692
H              -4.05310             0.84076            -3.86806
H               4.23747            -6.33817             3.55692
H               4.23747             6.33817            -3.55692
H              -4.05310            -0.84076             3.86806
H               0.00000             4.78561             0.00000
H              -4.23747             6.33817             3.55692
H               4.05310            -0.84076            -3.86806
H               4.05310             0.84076             3.86806


cat nwch.nwout|grep "Total PSPW energy"
 Total PSPW energy   :   0.7974031861E+02
 Total PSPW energy   :   0.7246518114E+02
 Total PSPW energy   :   0.6606772951E+02
 Total PSPW energy   :   0.5673312109E+02
 Total PSPW energy   :   0.4840063736E+02
 Total PSPW energy   :   0.4059627772E+02
 Total PSPW energy   :   0.3478817836E+02
 Total PSPW energy   :   0.2592070851E+02
 Total PSPW energy   :   0.1961993049E+02
 Total PSPW energy   :   0.1337599142E+02
 Total PSPW energy   :   0.8368934197E+01
 Total PSPW energy   :   0.4070828454E+01
 Total PSPW energy   :   0.4890631969E+00
 Total PSPW energy   :  -0.5836265579E+01
 Total PSPW energy   :  -0.7890745466E+01
 Total PSPW energy   :  -0.1408910732E+02
 Total PSPW energy   :  -0.1376509590E+02
 Total PSPW energy   :  -0.1592566062E+02
 Total PSPW energy   :  -0.1795967556E+02
 Total PSPW energy   :  -0.2040058313E+02
 Total PSPW energy   :  -0.2225738586E+02
 Total PSPW energy   :  -0.2338027226E+02
 Total PSPW energy   :  -0.2338044505E+02
 Total PSPW energy   :  -0.2461935725E+02
 Total PSPW energy   :  -0.2515495572E+02
 Total PSPW energy   :  -0.2562143558E+02
 Total PSPW energy   :  -0.2561106019E+02
 Total PSPW energy   :  -0.2618964488E+02
 Total PSPW energy   :  -0.2615732606E+02
 Total PSPW energy   :  -0.2636682412E+02
 Total PSPW energy   :  -0.2633912461E+02
 Total PSPW energy   :  -0.2639189830E+02
 Total PSPW energy   :  -0.2638634234E+02
 Total PSPW energy   :  -0.2646209976E+02
 Total PSPW energy   :  -0.2645190214E+02
 Total PSPW energy   :  -0.2649565926E+02
 Total PSPW energy   :  -0.2655957858E+02
 Total PSPW energy   :  -0.2634583373E+02
 Total PSPW energy   :  -0.2656000596E+02
 Total PSPW energy   :  -0.2615164061E+02
 Total PSPW energy   :  -0.2648948900E+02



The step/energy data for the first cycle has positive, rather than negative, energies that descend towards zero:
== Energy Calculation ==


          ====== Grassmann conjugate gradient iteration ======
     >>>  ITERATION STARTED AT Wed Nov 13 23:30:15 2013  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
     -  15 steepest descent iterations performed
      10    0.9582453153E+02   -0.17155E+00    0.52948E-04
     -  10 steepest descent iterations performed
      20    0.9035909073E+02   -0.19625E+00    0.47200E-05
     -  10 steepest descent iterations performed
      30    0.8605965298E+02   -0.65226E-01    0.72813E-05
     -  10 steepest descent iterations performed
      40    0.8398586767E+02   -0.73599E-01    0.65304E-06
     -  10 steepest descent iterations performed
      50    0.8228907713E+02   -0.30066E-01    0.22806E-05
     -  10 steepest descent iterations performed
      60    0.8161797538E+02   -0.21635E-01    0.33675E-06
     -  10 steepest descent iterations performed
      70    0.8081694861E+02   -0.16072E-01    0.31301E-06
     -  10 steepest descent iterations performed
      80    0.8048826777E+02   -0.10237E-01    0.27982E-06
     -  10 steepest descent iterations performed
      90    0.8013146841E+02   -0.20216E-02    0.15217E-06
     100    0.8000423850E+02   -0.22420E-01    0.14079E-04
     -  10 steepest descent iterations performed
     110    0.7984322686E+02   -0.14763E-02    0.19813E-06
     120    0.7979788211E+02   -0.13952E-01    0.70838E-05
     -  10 steepest descent iterations performed
     130    0.7974031861E+02   -0.64662E-03    0.10059E-06
     140    0.7974031861E+02    0.17764E-14    0.31320E-30
  *** energy going up. iteration not terminated
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Wed Nov 13 23:49:46 2013  <<<


NWChem was compiled using the following script:
export NWCHEM_TOP=`pwd`
export LARGE_FILES=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export BLASOPT="-L/opt/openblas/lib -lopenblas"

export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/lib/openmpi/lib
export MPI_INCLUDE=/usr/lib/openmpi/include
export LIBRARY_PATH="$LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/openblas/lib"

export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread"
export ARMCI_NETWORK=SOCKETS

cd $NWCHEM_TOP/src

make clean
make nwchem_config
make FC=gfortran 1> make.log 2>make.err

cd $NWCHEM_TOP/contrib
export FC=gfortran
./getmem.nwchem


The main thing that shows up in make.err for nwchem 6.3 on the bulldozer cores that doesn't show up for e.g. the Phenom II cpu is
/usr/bin/ld: Warning: alignment 16 of symbol `cface_' in /opt/nwchem/nwchem-6.3-src.2013-05-28/lib/LINUX64/libstepper.a(stpr_face.o) is smaller than 32 in /opt/nwchem/nwchem-6.3-src.2013-05-28/lib/LINUX64/libstepper.a(stpr_partit.o)

This doesn't show up for nwchem 6.1.1.

Using nwchem 6.1.1 both FX8150 and FX8350 work:
          ====== Grassmann conjugate gradient iteration ======
     >>>  ITERATION STARTED AT Thu Nov 14 16:38:02 2013  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
      10   -0.5440813275E+02   -0.23233E+01    0.72286E-02
     -  10 steepest descent iterations performed
      20   -0.7080853812E+02   -0.14463E+00    0.19753E-03
     -  10 steepest descent iterations performed
      30   -0.7308197239E+02   -0.20838E-01    0.16698E-04
     -  10 steepest descent iterations performed
      40   -0.7349928511E+02   -0.14939E-01    0.93367E-03
     -  10 steepest descent iterations performed
      50   -0.7361462983E+02   -0.92625E-02    0.88102E-05
      60   -0.7369416281E+02   -0.57087E-02    0.34645E-04
[..]
     310   -0.7403126685E+02   -0.12879E-06    0.44149E-09
     320   -0.7403126810E+02   -0.86892E-07    0.25214E-09
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Thu Nov 14 17:03:46 2013  <<<
Edited On 8:20:33 PM PST - Thu, Nov 14th 2013 by Ohlincha

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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How many cores/cpus are you using. Does the error persist when you use 1 core?

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Fixed the typo in the development tree. Thanks for the input.

Gets Around
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Quote:

How many cores/cpus are you using. Does the error persist when you use 1 core?


In the examples above I launched 8 threads (1 per core).

Running with only one core (either using 'mpirun -n 1', or just 'nwchem') does not improve the situation:
          ====== Grassmann conjugate gradient iteration ======
     >>>  ITERATION STARTED AT Fri Nov 15 14:06:21 2013  <<<
    iter.           Energy         DeltaE       DeltaRho
    ------------------------------------------------------
      10    0.6214713371E+02    0.85265E-13    0.11592E-29
  *** energy going up. iteration not terminated
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Fri Nov 15 14:08:07 2013  <<<

[..]
          ====== Grassmann conjugate gradient iteration ======
     >>>  ITERATION STARTED AT Fri Nov 15 14:08:11 2013  <<<
    iter.           Energy         DeltaE       DeltaRho
    ------------------------------------------------------
      10    0.5859128771E+02   -0.81712E-13    0.15368E-29
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Fri Nov 15 14:09:49 2013  <<<
[..]
          ====== Grassmann conjugate gradient iteration ======
     >>>  ITERATION STARTED AT Fri Nov 15 14:09:54 2013  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
       10    0.5117372343E+02    0.00000E+00    0.49253E-30
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Fri Nov 15 14:12:04 2013  <<<


etc.

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Can you please post the Summary of Results, e.g.

Summary Of Results


number of electrons: spin up=    7.00000  down=    7.00000 (real space)

total     energy    :  -0.2254228231E+02 (   -0.45085E+01/ion)
total orbital energy: -0.6114738729E+01 ( -0.87353E+00/electron)
hartree energy  : 0.2391267902E+02 ( 0.34161E+01/electron)
exc-corr energy  : -0.5747045706E+01 ( -0.82101E+00/electron)
ion-ion energy  : 0.5903932944E+01 ( 0.11808E+01/ion)

kinetic (planewave) :   0.1104958211E+02 (    0.15785E+01/electron)
V_local (planewave) : -0.6055683262E+02 ( -0.86510E+01/electron)
V_nl (planewave) : 0.2895401936E+01 ( 0.41363E+00/electron)
V_Coul (planewave) : 0.4782535804E+02 ( 0.68322E+01/electron)
V_xc. (planewave) : -0.7328248198E+01 ( -0.10469E+01/electron)
Virial Coefficient  : -0.1553390949E+01

orbital energies:
-0.2521628E+00 ( -6.862eV)
-0.2521713E+00 ( -6.862eV)
-0.3687064E+00 ( -10.033eV)
-0.3946239E+00 ( -10.738eV)
-0.3947258E+00 ( -10.741eV)
-0.6150274E+00 ( -16.736eV)
-0.7799517E+00 ( -21.224eV)

Total PSPW energy   :  -0.2254228231E+02

Gets Around
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The number of electrons (row 708; and S^2 in row 760) differ by almost a factor of two, but row 640-641 are identical in both jobs.

Here's an example from a job on an FX8150 (8 cores):
 639 
 640  number of electrons: spin up=    29 (  29 per task)  down=    28 (  28 per task) (fourier space)
 641  number of orbitals : spin up=    29 (  29 per task)  down=    28 (  28 per task) (fourier space)
[..]
 706 ==  Summary Of Results  ==
 707 
 708  number of electrons: spin up=   16.03302  down=   15.46251 (real space)
 709 
 710  total     energy    :   0.7974031861E+02 (    0.36246E+01/ion)
 711  total orbital energy:  -0.4595864006E+01 (   -0.80629E-01/electron)
 712  hartree   energy    :   0.6877789452E+01 (    0.12066E+00/electron)
 713  exc-corr  energy    :  -0.6286764477E+01 (   -0.11029E+00/electron)
 714  ion-ion   energy    :   0.8931293117E+02 (    0.40597E+01/ion)
 715 
 716  kinetic (planewave) :   0.1951496911E+02 (    0.34237E+00/electron)
 717  V_local (planewave) :  -0.1701907005E+02 (   -0.29858E+00/electron)
 718  V_nl    (planewave) :  -0.1629596018E+00 (   -0.28589E-02/electron)
 719  V_Coul  (planewave) :   0.1375557890E+02 (    0.24133E+00/electron)
 720  V_xc.   (planewave) :  -0.8187805376E+01 (   -0.14365E+00/electron)
 721  Virial Coefficient  :  -0.5951460161E+00
 722 
 723  orbital energies:
 724      0.1748908E+00 (   4.759eV)
 725      0.1283744E+00 (   3.493eV)     0.1633463E+00 (   4.445eV)
 726      0.9027798E-01 (   2.457eV)     0.1256307E+00 (   3.419eV)
 727      0.8317392E-01 (   2.263eV)     0.9353194E-01 (   2.545eV)
 728      0.6452313E-01 (   1.756eV)     0.7267583E-01 (   1.978eV)
 729      0.5601826E-01 (   1.524eV)     0.6199204E-01 (   1.687eV)
 730      0.4237663E-01 (   1.153eV)     0.4647088E-01 (   1.265eV)
 731      0.3496182E-01 (   0.951eV)     0.4175929E-01 (   1.136eV)
 732      0.2317966E-01 (   0.631eV)     0.2471617E-01 (   0.673eV)
 733      0.8814190E-02 (   0.240eV)     0.1214941E-01 (   0.331eV)
 734     -0.2174760E-02 (  -0.059eV)     0.6702608E-02 (   0.182eV)
 735     -0.1547237E-01 (  -0.421eV)    -0.3716619E-02 (  -0.101eV)
 736     -0.2301906E-01 (  -0.626eV)    -0.1991090E-01 (  -0.542eV)
 737     -0.3360687E-01 (  -0.914eV)    -0.2491536E-01 (  -0.678eV)
 738     -0.4358515E-01 (  -1.186eV)    -0.4185144E-01 (  -1.139eV)
 739     -0.8758937E-01 (  -2.383eV)    -0.7770428E-01 (  -2.114eV)
 740     -0.9759586E-01 (  -2.656eV)    -0.8868611E-01 (  -2.413eV)
 741     -0.1064943E+00 (  -2.898eV)    -0.9351224E-01 (  -2.545eV)
 742     -0.1185724E+00 (  -3.227eV)    -0.1166315E+00 (  -3.174eV)
 743     -0.1296769E+00 (  -3.529eV)    -0.1277934E+00 (  -3.477eV)
 744     -0.1403213E+00 (  -3.818eV)    -0.1452820E+00 (  -3.953eV)
 745     -0.1873177E+00 (  -5.097eV)    -0.1868806E+00 (  -5.085eV)
 746     -0.2112744E+00 (  -5.749eV)    -0.2089125E+00 (  -5.685eV)
 747     -0.2364983E+00 (  -6.435eV)    -0.2327512E+00 (  -6.334eV)
 748     -0.2408958E+00 (  -6.555eV)    -0.2393317E+00 (  -6.513eV)
 749     -0.2853341E+00 (  -7.764eV)    -0.2837281E+00 (  -7.721eV)
 750     -0.2911899E+00 (  -7.924eV)    -0.2948604E+00 (  -8.024eV)
 751     -0.3575676E+00 (  -9.730eV)    -0.3682848E+00 ( -10.022eV)
 752     -0.3980128E+00 ( -10.831eV)    -0.3904779E+00 ( -10.626eV)
 753 
 754  Total PSPW energy   :   0.7974031861E+02
 755 
 756 
 757 === Spin Contamination ===
 758 
 759  <Sexact^2> =   0.75000000000000000
 760  <S^2>      =    1.1861310212158607
 761 
 762 
 763 
 764 == Center of Charge ==
 765 
 766 spin up     (   -0.1238,   -0.0369,    0.0038 )
 767 spin down   (   -0.1120,    0.0209,   -0.0000 )
 768      total  (   -0.1180,   -0.0085,    0.0019 )
 769 ionic       (    0.0000,    0.0000,    0.0000 )
 770 crystal     (   -0.0000,   -0.0000,   -0.0000 )
 771 
 772 
 773 == Crystal Dipole ==
 774 
 775 mu   =  (    6.7263,    0.4841,   -0.1098 ) au
 776 |mu| =     6.7446 au,      17.1421 Debye
 777 
 778 
 779 == Molecular Dipole wrt Center of Mass ==
 780 
 781 mu   =  (    6.7263,    0.4841,   -0.1098 ) au
 782 |mu| =     6.7446 au,      17.1421 Debye
 783 
 784 
 785 Translation force removed: (   -0.00973    0.00010   -0.04312)
 786 
 787 
 788           =============  Ion Gradients =================
 789  Ion Forces:
 790         1 C    (   -0.01137   -1.89565   -0.00136 )
 791         2 C    (   -2.65383   -1.36978   -0.69163 )
 792         3 C    (   -2.67017    0.75518   -0.68049 )
 793         4 C    (   -0.00713   -0.00599    0.01147 )
 794         5 C    (    2.66595    0.76606    0.69162 )
 795         6 C    (    2.62464   -1.37805    0.67528 )
 796         7 C    (    0.02096   -0.01333    0.02945 )
 797         8 C    (    2.69004   -0.77263   -0.71445 )
 798         9 C    (    2.69048    1.37376   -0.72040 )
 799        10 C    (   -2.69937   -0.77532    0.69904 )
 800        11 C    (    0.02315    1.93620   -0.02280 )
 801        12 C    (   -2.67864    1.37374    0.69578 )
 802        13 H    (    0.00787   -0.91116    0.02769 )
 803        14 H    (   -1.22315   -0.46581   -0.27963 )
 804        15 H    (   -1.26456    0.29901   -0.32731 )
 805        16 H    (    1.24513   -0.48712    0.35265 )
 806        17 H    (    1.22973    0.48600   -0.29092 )
 807        18 H    (   -1.24618   -0.28955    0.40885 )
 808        19 H    (    0.00678    0.92122    0.02730 )
 809        20 H    (   -1.22867    0.50546    0.36596 )
 810        21 H    (    1.25750   -0.29291   -0.34762 )
 811        22 H    (    1.27873    0.30392    0.40221 )
 812         C.O.M. (    0.00000    0.00000    0.00000 )
 813           ===============================================
 814           |F|       =   0.972760E+01
 815           |F|/nion  =   0.442163E+00
 816           max|Fatom|=   0.310562E+01 ( 159.699eV/Angstrom)


Here's the output from a job run on a phenom II (6 cores), i.e. a CPU which isn't causing any issues:
 640  number of electrons: spin up=    29 (  29 per task)  down=    28 (  28 per task) (fourier space)
 641  number of orbitals : spin up=    29 (  29 per task)  down=    28 (  28 per task) (fourier space)
[..]
 714 ==  Summary Of Results  ==
 715 
 716  number of electrons: spin up=   29.00000  down=   28.00000 (real space)
 717 
 718  total     energy    :  -0.7403126784E+02 (   -0.33651E+01/ion)
 719  total orbital energy:  -0.2704720273E+02 (   -0.47451E+00/electron)
 720  hartree   energy    :   0.1436118912E+03 (    0.25195E+01/electron)
 721  exc-corr  energy    :  -0.2374049409E+02 (   -0.41650E+00/electron)
 722  ion-ion   energy    :   0.8931293117E+02 (    0.40597E+01/ion)
 723 
 724  kinetic (planewave) :   0.5313413724E+02 (    0.93218E+00/electron)
 725  V_local (planewave) :  -0.3343207529E+03 (   -0.58653E+01/electron)
 726  V_nl    (planewave) :  -0.2028980488E+01 (   -0.35596E-01/electron)
 727  V_Coul  (planewave) :   0.2872237825E+03 (    0.50390E+01/electron)
 728  V_xc.   (planewave) :  -0.3105538904E+02 (   -0.54483E+00/electron)
 729  Virial Coefficient  :  -0.1509036264E+01
 730 
 731  orbital energies:
 732     -0.2354381E+00 (  -6.407eV)
 733     -0.2590935E+00 (  -7.050eV)    -0.2553504E+00 (  -6.948eV)
 734     -0.2636187E+00 (  -7.173eV)    -0.2597476E+00 (  -7.068eV)
 735     -0.2949875E+00 (  -8.027eV)    -0.2851156E+00 (  -7.758eV)
 736     -0.3104190E+00 (  -8.447eV)    -0.3077364E+00 (  -8.374eV)
 737     -0.3235304E+00 (  -8.804eV)    -0.3205999E+00 (  -8.724eV)
 738     -0.3344610E+00 (  -9.101eV)    -0.3324436E+00 (  -9.046eV)
 739     -0.3413530E+00 (  -9.289eV)    -0.3394899E+00 (  -9.238eV)
 740     -0.3524801E+00 (  -9.592eV)    -0.3453552E+00 (  -9.398eV)
 741     -0.3779268E+00 ( -10.284eV)    -0.3713296E+00 ( -10.104eV)
 742     -0.3919283E+00 ( -10.665eV)    -0.3900076E+00 ( -10.613eV)
 743     -0.4033001E+00 ( -10.974eV)    -0.4014370E+00 ( -10.924eV)
 744     -0.4054702E+00 ( -11.033eV)    -0.4043165E+00 ( -11.002eV)
 745     -0.4138224E+00 ( -11.261eV)    -0.4112270E+00 ( -11.190eV)
 746     -0.4151249E+00 ( -11.296eV)    -0.4113381E+00 ( -11.193eV)
 747     -0.4507304E+00 ( -12.265eV)    -0.4479302E+00 ( -12.189eV)
 748     -0.4564686E+00 ( -12.421eV)    -0.4537127E+00 ( -12.346eV)
 749     -0.4599264E+00 ( -12.515eV)    -0.4576490E+00 ( -12.453eV)
 750     -0.5119149E+00 ( -13.930eV)    -0.5100366E+00 ( -13.879eV)
 751     -0.5415826E+00 ( -14.737eV)    -0.5385138E+00 ( -14.654eV)
 752     -0.5470000E+00 ( -14.885eV)    -0.5437301E+00 ( -14.796eV)
 753     -0.5835938E+00 ( -15.881eV)    -0.5807775E+00 ( -15.804eV)
 754     -0.6033787E+00 ( -16.419eV)    -0.5998067E+00 ( -16.322eV)
 755     -0.6706364E+00 ( -18.249eV)    -0.6640445E+00 ( -18.070eV)
 756     -0.6930855E+00 ( -18.860eV)    -0.6911508E+00 ( -18.807eV)
 757     -0.7033546E+00 ( -19.139eV)    -0.7010782E+00 ( -19.077eV)
 758     -0.7352597E+00 ( -20.008eV)    -0.7300926E+00 ( -19.867eV)
 759     -0.7927673E+00 ( -21.572eV)    -0.7887231E+00 ( -21.462eV)
 760     -0.8182489E+00 ( -22.266eV)    -0.8135610E+00 ( -22.138eV)
 761 
 762  Total PSPW energy   :  -0.7403126784E+02
 763 
 764 
 765 === Spin Contamination ===
 766 
 767  <Sexact^2> =   0.75000000000000000
 768  <S^2>      =   0.75241491105756353
 769 
 770 
 771 
 772 == Center of Charge ==
 773 
 774 spin up     (    0.0001,    0.0000,   -0.0000 )
 775 spin down   (   -0.0001,    0.0000,    0.0000 )
 776      total  (   -0.0000,    0.0000,    0.0000 )
 777 ionic       (    0.0000,    0.0000,    0.0000 )
 778 crystal     (   -0.0000,   -0.0000,   -0.0000 )
 779 
 780 
 781 == Crystal Dipole ==
 782 
 783 mu   =  (    0.0006,   -0.0002,   -0.0002 ) au
 784 |mu| =     0.0007 au,       0.0017 Debye
 785 
 786 
 787 == Molecular Dipole wrt Center of Mass ==
 788 
 789 mu   =  (    0.0006,   -0.0002,   -0.0002 ) au
 790 |mu| =     0.0007 au,       0.0017 Debye
 791 
 792 
 793 Translation force removed: (    0.00000    0.00000   -0.00001)
 794 
 795 
 796           =============  Ion Gradients =================
 797  Ion Forces:
 798         1 C    (   -0.00019    0.02433   -0.00002 )
 799         2 C    (    0.01402    0.00692    0.00260 )
 800         3 C    (    0.01287   -0.00635    0.00191 )
 801         4 C    (    0.00019   -0.00594    0.00004 )
 802         5 C    (   -0.01306   -0.00626   -0.00195 )
 803         6 C    (   -0.01396    0.00715   -0.00257 )
 804         7 C    (   -0.00042    0.00599    0.00009 )
 805         8 C    (   -0.01279    0.00639    0.00188 )
 806         9 C    (   -0.01412   -0.00679    0.00262 )
 807        10 C    (    0.01314    0.00622   -0.00196 )
 808        11 C    (    0.00041   -0.02435   -0.00006 )
 809        12 C    (    0.01390   -0.00730   -0.00256 )
 810        13 H    (   -0.00000    0.01592   -0.00000 )
 811        14 H    (    0.00225    0.00197    0.00038 )
 812        15 H    (    0.00211   -0.00016    0.00062 )
 813        16 H    (   -0.00227    0.00196   -0.00037 )
 814        17 H    (   -0.00227   -0.00199    0.00039 )
 815        18 H    (    0.00212    0.00015   -0.00061 )
 816        19 H    (    0.00001   -0.01593    0.00000 )
 817        20 H    (    0.00226   -0.00197   -0.00038 )
 818        21 H    (   -0.00211    0.00016    0.00062 )
 819        22 H    (   -0.00210   -0.00015   -0.00062 )
 820         C.O.M. (    0.00000    0.00000    0.00000 )
 821           ===============================================
 822           |F|       =   0.606262E-01
 823           |F|/nion  =   0.275573E-02
 824           max|Fatom|=   0.243566E-01 (   1.252eV/Angstrom)

Gets Around
Threads 14
Posts 110
Issue resolved in v6.5 rev 26243
I've re-run the test on my AMD FX 8350 and the calculation now runs to completion and gives reasonable values. The issue thus appears to be resolved in the current (6.5 rev 26243) nwchem code


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