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  • Committer: gonze
  • Date: 2012-08-10 05:57:39 UTC
  • Revision ID: gonze@testf.pcpm.ucl.ac.be-20120810055739-2k32c81x1qyfwjzr
Update paral and mpiio refs
modified:
  tests/mpiio/Refs/tA1.out
  tests/mpiio/Refs/tA2.out
  tests/mpiio/Refs/tA4.out
  tests/mpiio/Refs/tAG4.out
  tests/mpiio/Refs/tP4.out
  tests/mpiio/Refs/tQ4.out
  tests/mpiio/Refs/tR4.out
  tests/mpiio/Refs/tT4.out
  tests/mpiio/Refs/tX4.out
  tests/mpiio/Refs/tY4.out
  tests/paral/Refs/tA1.out
  tests/paral/Refs/tA2.out
  tests/paral/Refs/tA4.out
  tests/paral/Refs/tAA1.out
  tests/paral/Refs/tAA2.out
  tests/paral/Refs/tAA4.out
  tests/paral/Refs/tAB1.out
  tests/paral/Refs/tAB2.out
  tests/paral/Refs/tAB4.out
  tests/paral/Refs/tAC1.out
  tests/paral/Refs/tAC2.out
  tests/paral/Refs/tAC4.out
  tests/paral/Refs/tAD4.out
  tests/paral/Refs/tAE4.out
  tests/paral/Refs/tAF1.out
  tests/paral/Refs/tAF4.out
  tests/paral/Refs/tAH4.out
  tests/paral/Refs/tB1.out
  tests/paral/Refs/tB2.out
  tests/paral/Refs/tB4.out
  tests/paral/Refs/tC1.out
  tests/paral/Refs/tC2.out
  tests/paral/Refs/tC4.out
  tests/paral/Refs/tD1.out
  tests/paral/Refs/tD2.out
  tests/paral/Refs/tD4.out
  tests/paral/Refs/tE1.out
  tests/paral/Refs/tE2.out
  tests/paral/Refs/tE4.out
  tests/paral/Refs/tF1.out
  tests/paral/Refs/tF2.out
  tests/paral/Refs/tF4.out
  tests/paral/Refs/tG1.out
  tests/paral/Refs/tG2.out
  tests/paral/Refs/tG4.out
  tests/paral/Refs/tH1.out
  tests/paral/Refs/tH2.out
  tests/paral/Refs/tH4.out
  tests/paral/Refs/tI1.out
  tests/paral/Refs/tI2.out
  tests/paral/Refs/tI4.out
  tests/paral/Refs/tJ1.out
  tests/paral/Refs/tJ2.out
  tests/paral/Refs/tJ4.out
  tests/paral/Refs/tK1.out
  tests/paral/Refs/tK2.out
  tests/paral/Refs/tK4.out
  tests/paral/Refs/tL1.out
  tests/paral/Refs/tL2.out
  tests/paral/Refs/tL4.out
  tests/paral/Refs/tM1.out
  tests/paral/Refs/tM2.out
  tests/paral/Refs/tM4.out
  tests/paral/Refs/tN1.out
  tests/paral/Refs/tN2.out
  tests/paral/Refs/tN4.out
  tests/paral/Refs/tO1.out
  tests/paral/Refs/tO2.out
  tests/paral/Refs/tO4.out
  tests/paral/Refs/tP4.out
  tests/paral/Refs/tR4.out
  tests/paral/Refs/tT4.out
  tests/paral/Refs/tU1.out
  tests/paral/Refs/tU2.out
  tests/paral/Refs/tU4.out
  tests/paral/Refs/tV1.out
  tests/paral/Refs/tV2.out
  tests/paral/Refs/tV4.out
  tests/paral/Refs/tX4.out
  tests/paral/Refs/tY4.out

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tests/paral/Refs/tD2.out
1
1
 
2
 
.Version 6.7.2  of ABINIT 
 
2
.Version 6.15.2 of ABINIT 
3
3
.(MPI version, prepared for a x86_64_linux_gnu4.4 computer) 
4
4
 
5
5
.Copyright (C) 1998-2012 ABINIT group . 
14
14
 acknowledgments of the ABINIT effort.
15
15
 For more information, see http://www.abinit.org .
16
16
 
17
 
.Starting date : Wed 11 May 2011.
18
 
- ( at 21h57 )
 
17
.Starting date : Fri 10 Aug 2012.
 
18
- ( at  7h10 )
19
19
  
20
 
- input  file    -> /home/gonze/ABINIT/ABINITv6.7.2/trunk/6.7.2-private/tests/paral/Input/tD.in
 
20
- input  file    -> /home/buildbot/ABINIT/testf_gcc44/trunk_6.15.2-private/tests/paral/Input/tD.in
21
21
- output file    -> tD2.out
22
22
- root for input  files -> tD.i
23
23
- root for output files -> tD2.o
37
37
================================================================================
38
38
P This job should need less than                       3.401 Mbytes of memory.
39
39
P Max. in main chain + fourwf.f
40
 
P          9 blocks of mpw  integer numbers, for      0.010 Mbytes.
41
 
P        119 blocks of mpw  real(dp)  numbers, for      0.261 Mbytes.
42
 
P          2 blocks of nfft integer numbers, for      0.049 Mbytes.
43
 
P         23 blocks of nfft real(dp)  numbers, for      1.137 Mbytes.
44
 
P            Additional     integer numbers, for      0.017 Mbytes.
45
 
P            Additional     real(dp)  numbers, for      0.953 Mbytes.
46
 
P            With residue estimated to be             0.973 Mbytes.
 
40
P            9 blocks of mpw  integer numbers, for      0.010 Mbytes.
 
41
P          119 blocks of mpw  real(dp)  numbers, for      0.261 Mbytes.
 
42
P            2 blocks of nfft integer numbers, for      0.049 Mbytes.
 
43
P           23 blocks of nfft real(dp)  numbers, for      1.137 Mbytes.
 
44
P              Additional     integer numbers, for      0.017 Mbytes.
 
45
P              Additional     real(dp)  numbers, for      0.953 Mbytes.
 
46
P              With residue estimated to be             0.973 Mbytes.
47
47
P
48
48
P Comparison of the memory needs of different chains
49
49
P Main chain + fourwf.f                 3.401 Mbytes.
50
50
P Main chain + nonlop.f + opernl.f      3.259 Mbytes.
51
51
P XC chain                              3.265 Mbytes.
52
 
P mkrho chain                           3.094 Mbytes.
 
52
P mkrho chain                           3.098 Mbytes.
53
53
P fourdp chain                          3.036 Mbytes.
54
54
- parallel k-point chain                2.902 Mbytes.
55
55
P newvtr chain                          3.001 Mbytes.
67
67
-   accesswff0 =  0 , fftalg0 =112 , wfoptalg0 =  0
68
68
-
69
69
- outvars: echo of global parameters not present in the input file              
70
 
-   nproc =    2
 
70
-  max_nthreads =    0
71
71
-
72
72
 -outvars: echo values of preprocessed input variables --------
73
73
            acell      6.0400000000E+00  6.0400000000E+00  2.4160000000E+01 Bohr
143
143
 
144
144
================================================================================
145
145
== DATASET  1 ==================================================================
 
146
-   nproc =    2
146
147
 
147
148
 Exchange-correlation functional for the present dataset will be:
148
149
  LDA: new Teter (4/93) with spin-polarized option - ixc=1
160
161
         ecut(hartree)=      3.500   => boxcut(ratio)=   2.16250
161
162
 
162
163
--- Pseudopotential description ------------------------------------------------
163
 
- pspini: atom type   1  psp file is /home/gonze/ABINIT/ABINITv6.7.2/trunk/6.7.2-private/tests/Psps_for_tests/42mo.pspnc
164
 
- pspatm: opening atomic psp file    /home/gonze/ABINIT/ABINITv6.7.2/trunk/6.7.2-private/tests/Psps_for_tests/42mo.pspnc
 
164
- pspini: atom type   1  psp file is /home/buildbot/ABINIT/testf_gcc44/trunk_6.15.2-private/tests/Psps_for_tests/42mo.pspnc
 
165
- pspatm: opening atomic psp file    /home/buildbot/ABINIT/testf_gcc44/trunk_6.15.2-private/tests/Psps_for_tests/42mo.pspnc
165
166
-  Troullier-Martins psp for element  Mo        Thu Oct 27 17:40:28 EDT 1994
166
167
- 42.00000   6.00000    940714                znucl, zion, pspdat
167
168
    1    1    2    0      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
481
482
       0.500000000000      0.500000000000     -0.125000000000
482
483
       0.000000000000      0.000000000000     -0.250000000000
483
484
 rms dE/dt=  1.7473E+00; max dE/dt=  4.7252E+00; dE/dt below (all hartree)
484
 
    1       0.000000000000      0.000000000000      0.312192692189
 
485
    1       0.000000000000      0.000000000000      0.312192692190
485
486
    2       0.000000000000      0.000000000000     -0.473099697261
486
487
    3       0.000000000000      0.000000000000     -4.805212218699
487
488
    4       0.000000000000      0.000000000000      0.240982484259
495
496
    5      0.00000000000000     0.00000000000000    -3.19623033988360
496
497
 
497
498
 cartesian forces (hartree/bohr) at end:
498
 
    1     -0.00000000000000    -0.00000000000000    -0.01292133524472
499
 
    2     -0.00000000000000    -0.00000000000000     0.01958248882195
 
499
    1     -0.00000000000000    -0.00000000000000    -0.01292133524473
 
500
    2     -0.00000000000000    -0.00000000000000     0.01958248882194
500
501
    3     -0.00000000000000    -0.00000000000000     0.19889178192783
501
502
    4     -0.00000000000000    -0.00000000000000    -0.00997389286349
502
503
    5     -0.00000000000000    -0.00000000000000    -0.19557904264156
503
504
 frms,max,avg= 7.2322895E-02 1.9889178E-01   0.000E+00  0.000E+00 -5.477E-07 h/b
504
505
 
505
506
 cartesian forces (eV/Angstrom) at end:
506
 
    1     -0.00000000000000    -0.00000000000000    -0.66444171748213
507
 
    2     -0.00000000000000    -0.00000000000000     1.00697197766329
508
 
    3     -0.00000000000000    -0.00000000000000    10.22742577870700
509
 
    4     -0.00000000000000    -0.00000000000000    -0.51287814909898
510
 
    5     -0.00000000000000    -0.00000000000000   -10.05707788978918
 
507
    1     -0.00000000000000    -0.00000000000000    -0.66444171748219
 
508
    2     -0.00000000000000    -0.00000000000000     1.00697197766303
 
509
    3     -0.00000000000000    -0.00000000000000    10.22742577870702
 
510
    4     -0.00000000000000    -0.00000000000000    -0.51287814909871
 
511
    5     -0.00000000000000    -0.00000000000000   -10.05707788978915
511
512
 frms,max,avg= 3.7189925E+00 1.0227426E+01   0.000E+00  0.000E+00 -2.816E-05 e/A
512
513
 length scales=  6.040000000000  6.040000000000 24.160000000000 bohr
513
514
              =  3.196230339884  3.196230339884 12.784921359534 angstroms
574
575
--------------------------------------------------------------------------------
575
576
 Components of total free energy (in Hartree) :
576
577
 
577
 
    Kinetic energy  =  1.64152236213992E+01
578
 
    Hartree energy  =  3.73831588301808E+01
 
578
    Kinetic energy  =  1.64152236213993E+01
 
579
    Hartree energy  =  3.73831588301807E+01
579
580
    XC energy       = -2.07922638319546E+01
580
581
    Ewald energy    = -6.67573965170043E+00
581
582
    PspCore energy  =  1.51866811340423E+01
582
583
    Loc. psp. energy= -7.80045384827001E+01
583
 
    NL   psp  energy= -6.26922778843375E+00
584
 
    >>>>> Internal E= -4.27567061691665E+01
 
584
    NL   psp  energy= -6.26922778843376E+00
 
585
    >>>>> Internal E= -4.27567061691667E+01
585
586
 
586
 
    -kT*entropy     = -3.18288929167197E-03
587
 
    >>>>>>>>> Etotal= -4.27598890584582E+01
 
587
    -kT*entropy     = -3.18288929167200E-03
 
588
    >>>>>>>>> Etotal= -4.27598890584583E+01
588
589
 
589
590
 Other information on the energy :
590
591
    Total energy(eV)= -1.16355575498072E+03 ; Band energy (Ha)=  -7.1559801105E+00
598
599
    4      -0.000000000000     -0.000000000000    113.600869565997
599
600
    5       0.000000000000      0.000000000000    206.810321827768
600
601
 nonlocal contribution to red. grads
601
 
    1      -0.000000000000      0.000000000000     -0.037433723603
 
602
    1       0.000000000000      0.000000000000     -0.037433723603
602
603
    2       0.000000000000      0.000000000000      0.320036606879
603
 
    3      -0.000000000000      0.000000000000      2.887888245319
 
604
    3       0.000000000000      0.000000000000      2.887888245319
604
605
    4      -0.000000000000     -0.000000000000     -0.275741696724
605
 
    5       0.000000000000      0.000000000000     -2.892345071381
 
606
    5       0.000000000000     -0.000000000000     -2.892345071381
606
607
 local psp contribution to red. grads
607
608
    1      -0.000000000000     -0.000000000000     -0.046855843160
608
609
    2       0.000000000000      0.000000000000    112.287866974649
616
617
    4      -0.000000000000     -0.000000000000     -0.013808820539
617
618
    5       0.000000000000      0.000000000000     -1.642577061012
618
619
 residual contribution to red. grads
619
 
    1       0.000000000000     -0.000000000000     -0.020121732271
 
620
    1       0.000000000000      0.000000000000     -0.020121732271
620
621
    2       0.000000000000      0.000000000000      0.271444731823
621
622
    3      -0.000000000000     -0.000000000000      0.239474361931
622
623
    4      -0.000000000000      0.000000000000     -0.309610703585
623
 
    5      -0.000000000000      0.000000000000     -0.240162125121
 
624
    5      -0.000000000000     -0.000000000000     -0.240162125121
624
625
 
625
626
 Cartesian components of stress tensor (hartree/bohr^3)
626
627
  sigma(1 1)=  4.54558648E-04  sigma(3 2)=  0.00000000E+00
719
720
- For major independent code sections, cpu and wall times (sec),
720
721
-  as well as % of the time and number of calls for node 0-
721
722
- routine                        cpu     %       wall     %      number of calls 
722
 
- fourwf(pot)                    0.225   9.7      0.210   9.1           1199
723
 
- pspini                         0.147   6.4      0.148   6.4              1
724
 
- invars2                        0.112   4.9      0.112   4.9              1
725
 
- nonlop(apply)                  0.063   2.7      0.067   2.9           1199
726
 
- vtorho(4)mkrhpaw               0.052   2.3      0.049   2.1              8
727
 
- projbd                         0.048   2.1      0.047   2.0           1918
728
 
- abinit(2)                      0.028   1.2      0.028   1.2              1
729
 
- forces                         0.023   1.0      0.020   0.9              4
730
 
- dielmt                         0.022   1.0      0.023   1.0              1
731
 
- fourwf(r->G)                   0.019   0.8      0.015   0.6            420
732
 
- mkcore                         0.019   0.8      0.018   0.8              6
733
 
- fourwf(den)                    0.016   0.7      0.018   0.8            160
734
 
- getghc-other                   0.016   0.7      0.014   0.6             -1
735
 
- stress                         0.015   0.6      0.015   0.6              1
 
723
- fourwf%(pot)                   0.219   9.6      0.217   9.5           1199
 
724
- pspini                         0.146   6.4      0.146   6.4              1
 
725
- invars2                        0.117   5.1      0.117   5.2              1
 
726
- nonlop(apply)                  0.074   3.3      0.072   3.2           1199
 
727
- projbd                         0.049   2.2      0.046   2.0           1918
 
728
- abinit(2)                      0.029   1.3      0.029   1.3              1
 
729
- forces                         0.020   0.9      0.021   0.9              4
 
730
- dielmt                         0.019   0.8      0.019   0.8              1
 
731
- fourwf%(r->G)                  0.018   0.8      0.016   0.7            420
 
732
- mkcore                         0.018   0.8      0.018   0.8              6
 
733
- fourwf%(den)                   0.016   0.7      0.016   0.7            160
 
734
- stress                         0.016   0.7      0.016   0.7              1
736
735
- ewald                          0.014   0.6      0.014   0.6              1
737
 
- vtowfk(ssdiag)                 0.014   0.6      0.020   0.9             -1
738
 
- nonlop(forces)                 0.013   0.6      0.012   0.5            160
739
 
- 53   others                    0.049   2.1      0.055   2.4
 
736
- nonlop(forces)                 0.012   0.5      0.012   0.5            160
 
737
- vtowfk(ssdiag)                 0.012   0.5      0.012   0.5             -1
 
738
- suskmm(loop2 except FFT)       0.010   0.4      0.012   0.5              8
 
739
- 66   others                    0.052   2.3      0.052   2.3
740
740
-
741
 
- subtotal                       0.895  38.8      0.885  38.3
 
741
- subtotal                       0.841  37.0      0.836  36.8
742
742
 
743
743
- For major independent code sections, cpu and wall times (sec),
744
744
- as well as % of the total time and number of calls 
745
745
 
746
746
- routine                         cpu     %       wall     %      number of calls 
747
747
-                                                                  (-1=no count)
748
 
- fourwf(pot)                    0.440  19.1      0.432  18.7           2399
749
 
- pspini                         0.296  12.8      0.297  12.9              2
750
 
- invars2                        0.226   9.8      0.225   9.7              2
751
 
- nonlop(apply)                  0.131   5.7      0.137   5.9           2399
752
 
- vtorho(4)mkrhpaw               0.105   4.5      0.100   4.3             16
753
 
- projbd                         0.094   4.1      0.093   4.0           3838
754
 
- abinit(2)                      0.056   2.4      0.057   2.5              2
755
 
- forces                         0.044   1.9      0.041   1.8              8
756
 
- dielmt                         0.044   1.9      0.046   2.0              2
757
 
- mkcore                         0.038   1.6      0.036   1.6             12
758
 
- fourwf(r->G)                   0.037   1.6      0.035   1.5            840
759
 
- fourwf(den)                    0.032   1.4      0.035   1.5            320
760
 
- vtowfk(ssdiag)                 0.030   1.3      0.037   1.6             -2
761
 
- stress                         0.029   1.3      0.030   1.3              2
 
748
- fourwf%(pot)                   0.437  19.2      0.436  19.2           2399
 
749
- pspini                         0.293  12.9      0.293  12.9              2
 
750
- invars2                        0.235  10.3      0.235  10.3              2
 
751
- nonlop(apply)                  0.148   6.5      0.144   6.3           2399
 
752
- projbd                         0.095   4.2      0.092   4.0           3838
 
753
- abinit(2)                      0.058   2.6      0.058   2.5              2
 
754
- forces                         0.040   1.8      0.042   1.8              8
 
755
- dielmt                         0.038   1.7      0.038   1.7              2
 
756
- mkcore                         0.036   1.6      0.037   1.6             12
 
757
- fourwf%(den)                   0.032   1.4      0.032   1.4            320
 
758
- stress                         0.031   1.4      0.031   1.4              2
 
759
- fourwf%(r->G)                  0.030   1.3      0.033   1.4            840
762
760
- ewald                          0.028   1.2      0.028   1.2              2
763
 
- getghc-other                   0.028   1.2      0.022   1.0             -2
764
 
- nonlop(forces)                 0.025   1.1      0.023   1.0            320
765
 
- ewald2                         0.020   0.9      0.022   1.0              2
766
 
- scfcv-scprqt                   0.016   0.7      0.016   0.7              8
767
 
- xc:pot/=fourdp                 0.009   0.4      0.013   0.6             10
768
 
- 50   others                    0.064   2.8      0.066   2.9
 
761
- vtowfk(ssdiag)                 0.025   1.1      0.024   1.1             -2
 
762
- suskmm(loop2 except FFT)       0.024   1.1      0.024   1.1             16
 
763
- nonlop(forces)                 0.023   1.0      0.025   1.1            320
 
764
- ewald2 (+vdw_dftd2)            0.022   1.0      0.022   1.0              2
 
765
- scfcv-scprqt                   0.018   0.8      0.016   0.7              8
 
766
- xc:pot/=fourdp                 0.012   0.5      0.010   0.5             10
 
767
- 63   others                    0.058   2.6      0.058   2.6
769
768
 
770
 
- subtotal                       1.792  77.6      1.791  77.6
 
769
- subtotal                       1.683  74.1      1.678  73.8
771
770
 
772
771
================================================================================
773
772
 
825
824
 on computers with overlapping multiply-add instructions.
826
825
 S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997).
827
826
-
828
 
- Proc.   0 individual time (sec): cpu=          1.2  wall=          1.2
 
827
- Proc.   0 individual time (sec): cpu=          1.1  wall=          1.1
829
828
 
830
829
================================================================================
831
830
 
832
831
 Calculation completed.
833
 
.Delivered    1 WARNINGs and   2 COMMENTs to log file.
 
832
.Delivered    2 WARNINGs and   2 COMMENTs to log file.
834
833
+Overall time at end (sec) : cpu=          2.3  wall=          2.3