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Issue with pspw using nwchem 6.3 on AMD Bulldozer -- bug in nwchem 6.3?
From NWChem
Viewed 2051 times, With a total of 6 Posts
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Gets Around
Threads 13
Posts 106
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| 10:39:10 PM PST - Wed, Nov 13th 2013 |
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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 <<<
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Edited On 7:20:33 PM PST - Thu, Nov 14th 2013 by Ohlincha
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Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Clicked A Few Times
Threads 0
Posts 34
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| 6:45:46 PM PST - Thu, Nov 14th 2013 |
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| How many cores/cpus are you using. Does the error persist when you use 1 core?
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Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Clicked A Few Times
Threads 0
Posts 34
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| 6:46:26 PM PST - Thu, Nov 14th 2013 |
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| Fixed the typo in the development tree. Thanks for the input.
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Gets Around
Threads 13
Posts 106
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| 7:19:06 PM PST - Thu, Nov 14th 2013 |
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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.
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Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Posts 34
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| 11:00:41 AM PST - Mon, Nov 18th 2013 |
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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
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Gets Around
Threads 13
Posts 106
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| 2:41:19 PM PST - Mon, Nov 18th 2013 |
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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)
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Gets Around
Threads 13
Posts 106
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| 5:04:42 PM PDT - Tue, Sep 16th 2014 |
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Issue resolved in v6.5 rev 26243
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| 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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