abd41b30-0a5b-11e6-93de-002590a1b28a
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1.63.2 presto
Linux
c34.local
2016-04-24T20:32:32Z
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[qbox] set nrowmax 72
[qbox] load gs.xml
LoadCmd: loading from gs.xml
XMLGFPreprocessor: reading from gs.xml size: 949969533
XMLGFPreprocessor: read time: 8.682
XMLGFPreprocessor: local read rate: 0.7246 MB/s aggregate read rate: 104.3 MB/s
XMLGFPreprocessor: tag fixing time: 0.01854
XMLGFPreprocessor: segment definition time: 0.2051
XMLGFPreprocessor: boundary adjustment time: 0.225
XMLGFPreprocessor: transcoding time: 0.01427
XMLGFPreprocessor: data redistribution time: 2.086
XMLGFPreprocessor: XML compacting time: 0.1647
XMLGFPreprocessor: total time: 11.41
xmlcontent.size(): 334461
Starting XML parsing
species oxygen:
PSGen-1.6.0 pseudopotential: HSCV O xc=PBE
Generated by PSGen-1.6.0 on 2009-02-15T02:25:11Z
psgen arguments:
-element O -xc PBE -smooth_v -bound l=0:rc=0.8 -bound l=1:rc=0.8
O
8
16
6
1
1
0
0
0.01
Kleinman-Bylander potential
rcps_ = 1.5
species hydrogen:
HSCV PBE Deuterium
PSGen-1.6.0 pseudopotential: HSCV H xc=PBE
Generated by PSGen-1.6.0 on 2009-02-15T02:24:50Z
psgen arguments:
-element H -xc PBE -smooth_v -bound l=0:rc=0.5
D
1
2.014
1
0
0
0
0
0.01
local potential
rcps_ = 1.5
WavefunctionHandler::startElement: wavefunction nspin=1 nel=512 nempty=0
WavefunctionHandler::startElement: slater_determinant
kpoint=0 0 0 weight=1 size=256
WavefunctionHandler::endElement: slater_determinant
XML parsing done
SampleReader: read time: 11.71 s
[qbox] set xc PBE
[qbox] set wf_dyn PSDA
[qbox] set ecutprec 4
[qbox] set atoms_dyn MD
[qbox] set dt 10
[qbox] set thermostat BDP
[qbox] set th_temp 400
[qbox] set th_time 10000
[qbox] run 10 5
EnergyFunctional: np0v,np1v,np2v: 144 144 144
EnergyFunctional: vft->np012(): 2985984
|
reciprocal lattice vectors
0.267825 0.000000 0.000000
0.000000 0.267825 0.000000
0.000000 0.000000 0.267825
kpoint: 0.000000 0.000000 0.000000 weight: 1.000000
sdcontext: 72x2
basis size: 85355
c dimensions: 87840x256 (1220x128 blocks)
total_electronic_charge: 512.00000000
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23.460000
23.460000
23.460000
90.000
90.000
90.000
12911.718
-1100.15108916
0.37046756
406.21590729
total_electronic_charge: 512.00000000
-162.40272378
-1100.48868651
total_electronic_charge: 512.00000000
-162.39032613
Anderson extrapolation: theta=1.24744043 (1.24744043)
-1100.50715683
total_electronic_charge: 512.00000000
-162.36645321
Anderson extrapolation: theta=0.06450144 (0.06450144)
-1100.51871005
total_electronic_charge: 512.00000000
-162.36489248
Anderson extrapolation: theta=1.56090805 (1.56090805)
-1100.51928309
total_electronic_charge: 512.00000000
-162.36212992
Anderson extrapolation: theta=0.15342786 (0.15342786)
-1100.51966422
total_electronic_charge: 512.00000000
808.00750908
0.00000000
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124.89407151
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23.460000
23.460000
23.460000
90.000
90.000
90.000
12911.718
-1100.15070508
0.36971894
405.39504435
total_electronic_charge: 512.00000000
-162.38025163
-1100.51729687
total_electronic_charge: 512.00000000
-162.38384331
Anderson extrapolation: theta=1.81414312 (1.81414312)
-1100.51741888
total_electronic_charge: 512.00000000
-162.38907704
Anderson extrapolation: theta=0.22025960 (0.22025960)
-1100.51755004
total_electronic_charge: 512.00000000
-162.38910380
Anderson extrapolation: theta=2.32881892 (2.00000000)
-1100.51757512
total_electronic_charge: 512.00000000
-162.38856610
Anderson extrapolation: theta=0.42580758 (0.42580758)
-1100.51760895
total_electronic_charge: 512.00000000
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23.460000
23.460000
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90.000
90.000
90.000
12911.718
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0.36749276
402.95404577
total_electronic_charge: 512.00000000
-162.40221032
-1100.51512754
total_electronic_charge: 512.00000000
-162.40560563
Anderson extrapolation: theta=1.44297568 (1.44297568)
-1100.51518670
total_electronic_charge: 512.00000000
-162.41026739
Anderson extrapolation: theta=0.16118580 (0.16118580)
-1100.51523271
total_electronic_charge: 512.00000000
-162.41082899
Anderson extrapolation: theta=2.05740919 (2.00000000)
-1100.51523845
total_electronic_charge: 512.00000000
-162.41187698
Anderson extrapolation: theta=0.24649384 (0.24649384)
-1100.51524489
total_electronic_charge: 512.00000000
808.24196435
0.00000000
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124.87276651
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23.460000
23.460000
23.460000
90.000
90.000
90.000
12911.718
-1100.15061769
0.36486831
400.07635412
total_electronic_charge: 512.00000000
-162.42194692
-1100.51262074
total_electronic_charge: 512.00000000
-162.42658610
Anderson extrapolation: theta=1.30471823 (1.30471823)
-1100.51267987
total_electronic_charge: 512.00000000
-162.43266437
Anderson extrapolation: theta=0.08971052 (0.08971052)
-1100.51271815
total_electronic_charge: 512.00000000
-162.43325811
Anderson extrapolation: theta=2.18302377 (2.00000000)
-1100.51272108
total_electronic_charge: 512.00000000
-162.43446375
Anderson extrapolation: theta=0.40302823 (0.40302823)
-1100.51272488
total_electronic_charge: 512.00000000
808.34384283
0.00000000
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124.86421636
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23.460000
23.460000
23.460000
90.000
90.000
90.000
12911.718
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398.52310058
total_electronic_charge: 512.00000000
-162.44234512
-1100.51010427
total_electronic_charge: 512.00000000
-162.44707556
Anderson extrapolation: theta=1.22086969 (1.22086969)
-1100.51015606
total_electronic_charge: 512.00000000
-162.45290483
Anderson extrapolation: theta=0.07285844 (0.07285844)
-1100.51018652
total_electronic_charge: 512.00000000
-162.45341902
Anderson extrapolation: theta=2.04938259 (2.00000000)
-1100.51018846
total_electronic_charge: 512.00000000
-162.45451310
Anderson extrapolation: theta=0.32844651 (0.32844651)
-1100.51019085
total_electronic_charge: 512.00000000
808.43654964
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23.460000
23.460000
23.460000
90.000
90.000
90.000
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0.36077529
395.58837423
total_electronic_charge: 512.00000000
-162.45801669
-1100.50770100
total_electronic_charge: 512.00000000
-162.46326029
Anderson extrapolation: theta=1.23317758 (1.23317758)
-1100.50775626
total_electronic_charge: 512.00000000
-162.46977664
Anderson extrapolation: theta=0.06974075 (0.06974075)
-1100.50778870
total_electronic_charge: 512.00000000
-162.47032524
Anderson extrapolation: theta=1.84917231 (1.84917231)
-1100.50779046
total_electronic_charge: 512.00000000
-162.47141916
Anderson extrapolation: theta=0.26172179 (0.26172179)
-1100.50779228
total_electronic_charge: 512.00000000
808.51592968
0.00000000
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23.460000
23.460000
23.460000
90.000
90.000
90.000
12911.718
-1100.15049922
0.35819906
392.76354550
total_electronic_charge: 512.00000000
-162.47068181
-1100.50559117
total_electronic_charge: 512.00000000
-162.47623411
Anderson extrapolation: theta=1.23028769 (1.23028769)
-1100.50564827
total_electronic_charge: 512.00000000
-162.48310035
Anderson extrapolation: theta=0.06951052 (0.06951052)
-1100.50568163
total_electronic_charge: 512.00000000
-162.48366260
Anderson extrapolation: theta=1.83713982 (1.83713982)
-1100.50568341
total_electronic_charge: 512.00000000
-162.48477500
Anderson extrapolation: theta=0.25133791 (0.25133791)
-1100.50568517
total_electronic_charge: 512.00000000
808.58051092
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23.460000
23.460000
90.000
90.000
90.000
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0.35608049
390.44054576
total_electronic_charge: 512.00000000
-162.47964638
-1100.50391894
total_electronic_charge: 512.00000000
-162.48544005
Anderson extrapolation: theta=1.22578549 (1.22578549)
-1100.50397733
total_electronic_charge: 512.00000000
-162.49256075
Anderson extrapolation: theta=0.06940068 (0.06940068)
-1100.50401132
total_electronic_charge: 512.00000000
-162.49312838
Anderson extrapolation: theta=1.83335027 (1.83335027)
-1100.50401313
total_electronic_charge: 512.00000000
-162.49424640
Anderson extrapolation: theta=0.25124921 (0.25124921)
-1100.50401491
total_electronic_charge: 512.00000000
808.62946247
0.00000000
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124.83579654
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23.460000
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90.000
90.000
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387.99156053
total_electronic_charge: 512.00000000
-162.48456023
-1100.50280531
total_electronic_charge: 512.00000000
-162.49055053
Anderson extrapolation: theta=1.22330114 (1.22330114)
-1100.50286508
total_electronic_charge: 512.00000000
-162.49788715
Anderson extrapolation: theta=0.06925862 (0.06925862)
-1100.50289982
total_electronic_charge: 512.00000000
-162.49846257
Anderson extrapolation: theta=1.83232921 (1.83232921)
-1100.50290167
total_electronic_charge: 512.00000000
-162.49959462
Anderson extrapolation: theta=0.25245352 (0.25245352)
-1100.50290348
total_electronic_charge: 512.00000000
808.66181028
0.00000000
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124.83074674
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0.00735376 0.00700383 0.00392256
-1.48265074 1.70615013 19.49644323
0.00035838 0.00013643 -0.00029085
0.00907327 -0.03172418 0.03945738
21.77208535 -10.82637757 -6.93766145
0.00008248 0.00072138 -0.00008316
-0.01567756 -0.00034620 0.00555425
19.86377871 -9.23527651 -8.44896284
0.00067917 -0.00056082 0.00109263
0.00080685 0.00618718 -0.00750649
0.91682490 -8.48171927 10.94027615
-0.00028090 0.00090960 -0.00052235
0.00987908 0.00716795 -0.00735372
0.81528092 -7.48468620 13.83181554
0.00082752 -0.00021076 -0.00016135
0.00226975 0.00408945 -0.00585399
18.13000017 -5.10041895 -1.22247683
-0.00014494 -0.00050262 -0.00026624
-0.00284074 -0.00082176 0.00078043
19.16870521 -2.41666711 -1.61806465
0.00021248 -0.00006108 -0.00050952
0.01494287 0.01069773 -0.00929927
23.96120018 -6.75599583 18.52817957
-0.00048829 -0.00061431 0.00047530
0.00062149 0.00968618 -0.00728350
25.03925637 -4.21458271 17.16669632
0.00001950 0.00026951 0.00025746
-0.01026065 -0.01659152 -0.00598677
2.32591363 34.13230430 -23.59928332
0.00043212 -0.00000110 -0.00021277
0.00883826 -0.00989714 -0.00453714
1.13431380 31.58332270 -24.10190219
-0.00035955 -0.00052835 -0.00013564
-0.01384336 -0.00891919 0.00291877
6.95944097 1.85493518 -13.87210601
-0.00019412 -0.00049048 -0.00051540
-0.03254503 -0.01058562 -0.02304041
4.72505316 2.86383645 -15.69227853
-0.00016429 -0.00054001 0.00042550
-0.01444642 0.01184514 -0.01446990
-3.28535768 -14.73550410 -21.89188989
0.00098880 0.00013998 0.00082360
0.01963653 -0.01865550 -0.00712429
-1.99895314 -17.52475684 -22.01569644
-0.00041499 -0.00159466 0.00061328
0.00384003 0.00888988 -0.00527627
-28.98029064 -14.01100374 10.72890555
0.00034414 -0.00036101 -0.00116200
-0.02418967 -0.02414947 0.00529987
-27.92567874 -11.48345470 10.18686933
0.00104599 0.00039867 0.00089438
0.00672295 0.00500201 0.00032272
-4.65752657 4.86867563 -13.78493792
-0.00070053 0.00050373 -0.00057184
0.00162552 0.00236638 -0.00638990
-3.00140176 2.81304030 -15.14724987
-0.00025249 0.00016998 0.00002029
0.00198285 0.00162882 -0.00260053
-5.19326305 -6.94587010 31.91599002
-0.00012311 0.00084675 0.00005093
0.02713304 0.01521329 -0.04597358
-5.03853625 -6.32397111 34.81499169
0.00022985 0.00107787 0.00027331
-0.00036202 0.00007081 -0.00163168
-20.95150081 -9.28418952 30.23032596
0.00020623 -0.00108077 0.00027176
0.00168126 0.00115752 0.00368908
-20.85007212 -6.47918294 30.87524155
0.00027727 0.00036588 0.00054008
-0.00165675 0.00146649 0.00208493
10.58728980 5.98466906 25.13334901
0.00151489 -0.00067944 0.00009810
0.01878245 0.00958147 0.02162429
13.32149172 5.34810032 26.75931152
0.00035317 -0.00046376 -0.00085842
-0.01055367 -0.00391991 -0.00458736
23.460000
23.460000
23.460000
90.000
90.000
90.000
12911.718
-1100.15047693
0.35312361
387.19834466
total_electronic_charge: 512.00000000
-162.48542841
-1100.50232908
total_electronic_charge: 512.00000000
-162.49152727
Anderson extrapolation: theta=1.22138179 (1.22138179)
-1100.50238971
total_electronic_charge: 512.00000000
-162.49898246
Anderson extrapolation: theta=0.06915377 (0.06915377)
-1100.50242491
total_electronic_charge: 512.00000000
-162.49956413
Anderson extrapolation: theta=1.83199118 (1.83199118)
-1100.50242679
total_electronic_charge: 512.00000000
-162.50070830
Anderson extrapolation: theta=0.25378448 (0.25378448)
-1100.50242864
total_electronic_charge: 512.00000000
total_electronic_charge: 512.00000000
[qbox] save md.xml
SampleWriter: write time: 20.363 s
SampleWriter: file size: 1899630311
SampleWriter: aggregate write rate: 88.96 MB/s
[qbox] End of command stream
94.74
2016-04-24T20:34:05Z