Tuesday, November 05 2024 18:31:08
UNRES
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--------------------------------------------------------------------------
The library attempted to open the following supporting CUDA libraries,
but each of them failed. CUDA-aware support is disabled.
libcuda.so.1: cannot open shared object file: No such file or directory
/usr/lib64/libcuda.so.1: cannot open shared object file: No such file or directory
If you are not interested in CUDA-aware support, then run with
--mca mpi_cuda_support 0 to suppress this message. If you are interested
in CUDA-aware support, then try setting LD_LIBRARY_PATH to the location
of libcuda.so.1 to get passed this issue.
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Processor 0 out of 4 rank in CG_COMM 0
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
Processor 2 out of 4 rank in CG_COMM 2
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Processor 1 out of 4 rank in CG_COMM 1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
0 size of FG_COMM1 1
Processor 3 out of 4 rank in CG_COMM 3
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Inside initializeInside initializeInside initializeInside initialize thetname_pdb
/tmp/cdash/homology/source/PARAM/thetaml.5parm
51 opened
thetname_pdb
/tmp/cdash/homology/source/PARAM/thetaml.5parm
51 opened
thetname_pdb
/tmp/cdash/homology/source/PARAM/thetaml.5parm
thetname_pdb
/tmp/cdash/homology/source/PARAM/thetaml.5parm
51 opened
51 opened
MPI: node= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
MPI: node= 1 iseed= -6119485
MPI: node= 3 iseed= -12238971
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 2 0 0 ivec_start 1
ivec_end 21
Processor 0 0 0 ivec_start 1
ivec_end 21
Processor 1 0 0 ivec_start 1
ivec_end 21
Processor 3 0 0 ivec_start 1
ivec_end 21
HOHOHOHO Make_RanVar!!!!! 50 0
phi( 7 )= 0.4572197754970199
phi( 11 )= 0.4193748021304866
phi( 11 )= -1.065413018388540
phi( 12 )= 0.7533187199273869
phi( 17 )= 1.782679951632804
phi( 9 )= -0.7030908930561894
phi( 13 )= -2.560048999966253
phi( 11 )= -1.927621362603112
phi( 8 )= -0.4996045251339168
phi( 7 )= -1.419145692468418
phi( 9 )= -1.637455828198885
phi( 17 )= 1.926353447788142
phi( 7 )= -1.818506028055318
phi( 9 )= -0.2116012412351548
phi( 9 )= 0.4333906681182525
phi( 14 )= 0.4352345950717600
phi( 14 )= 0.4921720534030848
phi( 13 )= 3.014108220764739
phi( 18 )= -0.1271116807090470
phi( 17 )= -1.131187315079666
phi( 17 )= 0.9719861484817717
phi( 20 )= -0.7183432329912391
phi( 9 )= -1.565533385479107
phi( 9 )= 2.522835561028774
phi( 19 )= 1.837686124029751
phi( 18 )= -7.1289311381753762E-002
phi( 7 )= 0.5738749524318308
phi( 9 )= -0.3906318950410121
phi( 9 )= 0.6183195156496250
phi( 19 )= 1.618122919407821
phi( 9 )= -1.696969339230346
phi( 19 )= -2.648710536731317
phi( 18 )= 1.401357979170503
phi( 8 )= 0.7822856120461691
phi( 7 )= -1.672758736921373
phi( 9 )= -0.3967086383994856
phi( 10 )= 1.503056726717542
phi( 9 )= -1.444581840157815
phi( 11 )= -2.268485448593399
phi( 9 )= 2.211933612446179
phi( 8 )= 2.072820538173563
phi( 7 )= -2.185062153294656
phi( 9 )= -1.468683398624066
phi( 10 )= -0.8583320879553009
phi( 13 )= 2.921198543249083
phi( 4 )= -2.500601977793962
phi( 18 )= -1.204109229530574
phi( 18 )= -2.402764332041859
phi( 18 )= 1.613459017526706
phi( 21 )= 2.352606401014993
phi( 17 )= -0.2588731955853994
phi( 21 )= 3.135778159021402
phi( 21 )= -1.634161975358114
phi( 20 )= -2.486920355557278
phi( 20 )= 2.384981374336828
phi( 4 )= -1.247693892472105
phi( 14 )= -0.6891820185224438
phi( 14 )= 0.4747849538676079
phi( 13 )= -0.8087979575091139
phi( 14 )= -1.757315731216552
phi( 13 )= -3.0880073632795109E-002
phi( 9 )= 3.3156404620581316E-002
phi( 9 )= -2.790699666190797
phi( 11 )= 3.103855513260481
phi( 13 )= 2.935893785468973
phi( 18 )= 2.856329222752902
phi( 17 )= 1.511027371077565
phi( 11 )= 1.383401934469520
phi( 10 )= -2.309650921156111
phi( 14 )= 2.301914367033685
phi( 7 )= 0.1162113485040213
phi( 8 )= 2.418473895125803
phi( 7 )= 0.6093750393178626
phi( 7 )= 0.9032892108772165
phi( 20 )= -2.780712196124796
phi( 10 )= -1.058005074078155
phi( 11 )= 2.951398915751483
phi( 20 )= 1.335597715322914
phi( 9 )= -1.817820908209811
phi( 8 )= -1.151241223124145
phi( 15 )= 2.844020413696611
phi( 14 )= 6.2045667036638365E-002
phi( 6 )= 2.011715613214915
phi( 7 )= 2.585903234128057
phi( 6 )= -3.133844801866734
phi( 11 )= -2.632354830298425
Make_RanVar!!!!! m= 50 itrial= 50
Exitted from make_ranvar nconfr= 50
FEEDIN: NCONF= 50
[dell15:141787] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:141787] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
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End of minim, proc 3 time 226.0068340301514
End of minim, proc 1 time 226.0132060050964
End of cycle, master time for 70 iters 226.0589299201965
sec, Eval/s 11975.42605795613
End of minim, proc 2 time 226.0636231899261
UPDATING 3 4
HOHOHOHO Make_RanVar!!!!! 50 0
phi( 8 )= 1.369524288980997
phi( 7 )= 2.853709103822825
phi( 8 )= 0.2703402249324076
phi( 8 )= -0.4452463753647663
phi( 15 )= -0.6196952210509813
phi( 14 )= -2.599384699846651
phi( 16 )= 0.3744198558173585
phi( 16 )= -0.6832271278620078
phi( 19 )= -2.729933112536417
phi( 19 )= 0.1771006563700440
phi( 19 )= -2.381629307369831
phi( 4 )= 1.480966745287640
phi( 17 )= -2.754930608025069
phi( 9 )= -1.921534969494242
phi( 16 )= -1.284698114412818
phi( 17 )= -1.753129940456273
phi( 15 )= -3.140513699032895
phi( 8 )= -0.4595238270399912
phi( 17 )= 0.7843664684998894
phi( 10 )= 0.6392050264512553
phi( 11 )= -1.489179462523573
phi( 18 )= 2.800355289498889
phi( 13 )= 2.647187884070060
phi( 8 )= 5.0337230730012096E-002
phi( 8 )= 1.699914948882725
phi( 9 )= 3.010091777216993
phi( 8 )= -0.5359820117502873
phi( 10 )= 1.778028395246805
phi( 9 )= 1.969229046826086
phi( 9 )= 0.9617009291075405
phi( 9 )= -0.6988979303646772
phi( 9 )= 2.970757837126650
phi( 7 )= 1.532856176316134
phi( 12 )= 2.067771679159792
phi( 11 )= 0.4990506143641643
phi( 9 )= 2.457936831893124
phi( 11 )= -2.019359690325266
phi( 17 )= -1.080261476811895
phi( 17 )= 1.788848286309679
phi( 4 )= 3.069373019977611
phi( 19 )= 2.003815749357714
phi( 7 )= 1.102418885050035
phi( 8 )= -0.3720939215899454
phi( 9 )= -0.7496911815010650
phi( 9 )= -1.558991483751203
phi( 9 )= -1.749073018335653
phi( 21 )= -1.831993546308541
phi( 21 )= -3.072515873393244
phi( 17 )= -0.8376169084850410
phi( 17 )= -0.3545132842886605
phi( 16 )= -7.2941137016493421E-002
phi( 17 )= -1.763012499720518
phi( 17 )= -0.3574952239555939
phi( 8 )= -2.3911685153765933E-002
phi( 8 )= 0.1269191418291429
phi( 8 )= -2.063500399956811
phi( 11 )= 1.950095582704786
phi( 10 )= -1.611414411325112
phi( 12 )= 1.938640711120402
phi( 11 )= -2.732997262870202
phi( 19 )= 2.303363755141196
phi( 7 )= -2.276649022618549
phi( 21 )= -2.725466975855039
phi( 20 )= 2.515658960128339
phi( 9 )= 3.023260215293457
phi( 12 )= -1.326929015293955
phi( 17 )= -1.195909397400529
phi( 12 )= 1.298546444042138
phi( 9 )= 0.5812851852525855
phi( 9 )= -1.925263764150703
phi( 9 )= 0.5006945970857893
phi( 10 )= -0.1358435858676606
phi( 7 )= -0.3486270749678169
phi( 7 )= -0.4825976341126164
phi( 17 )= 1.054655714222720
phi( 13 )= -0.7848268013625928
phi( 13 )= 2.653006573929983
phi( 20 )= -1.102184241954209
phi( 6 )= -1.274349935380532
phi( 10 )= -2.221957407718048
phi( 9 )= 0.4542565210147269
phi( 9 )= 0.3345601068819010
phi( 9 )= 2.269749120540833
phi( 5 )= 2.528934183163449
phi( 9 )= -0.4022720003002027
phi( 10 )= -1.087999664766626
phi( 9 )= 2.782470328215638
phi( 7 )= -1.165826067413586
phi( 9 )= 0.9629860682571765
phi( 21 )= -2.705607232149325
phi( 9 )= -1.133128826135443
phi( 13 )= 0.3139771187189517
phi( 12 )= 0.2200880779016112
phi( 12 )= -5.2678312518016371E-002
phi( 12 )= 0.1350620871552461
phi( 12 )= 1.802429866114318
phi( 6 )= -4.7875790082525620E-002
phi( 17 )= 0.9689708517340636
phi( 17 )= -2.684398361009264
phi( 9 )= 2.277137395678763
phi( 15 )= 1.592949225420209
phi( 14 )= 2.957386446038495
phi( 20 )= 2.553564510504010
phi( 6 )= 2.810624156172028
phi( 7 )= 2.114986483664974
phi( 20 )= 2.705741757833679
phi( 9 )= 1.977041290356866
phi( 17 )= 2.489662407243737
phi( 11 )= -0.6053848852807967
phi( 11 )= -0.4672020320567300
phi( 12 )= 2.479153391734766
phi( 8 )= -2.141913250264952
phi( 7 )= 1.516427961309776
phi( 9 )= 2.385511253121288
phi( 9 )= -0.6657743580648363
phi( 9 )= -0.8448675550711228
phi( 17 )= 2.689526484710944
Make_RanVar!!!!! m= 50 itrial= 50
Exitted from make_ranvar nconfr= 50
FEEDIN: NCONF= 50
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End of minim, proc 1 time 387.5771679878235
End of minim, proc 2 time 387.6492869853973
End of cycle, master time for 41 iters 158.1533570289612
sec, Eval/s 11630.90075706174
End of minim, proc 3 time 387.6616058349609
UPDATING 3 4
End of RUN, master time 387.6616938114166 sec, Eval/s
11832.58514634523
CG processor 2 is finishing work.
CG processor 1 is finishing work.
CG processor 3 is finishing work.
CG processor 0 is finishing work.
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_denorm is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_denorm is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_denorm is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Emin= 29.82493
Emin= 29.82493
Emin= 29.82493
Emin= 29.82493
difference .10331 from reference emin 29.92824
difference .10331 from reference emin 29.92824
difference .10331 from reference emin 29.92824
difference .10331 from reference emin 29.92824
