Saturday, September 21 2024 13:35:18
UNRES
193.53s
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CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
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
Processor 2 out of 4 rank in CG_COMM 2
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
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
0 size of FG_COMM1 1
Inside initializeInside initializeInside initialize Processor 0 out of 4 rank in CG_COMM 0
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Inside initialize MPI: node= 2 iseed= -9179228
MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 2 0 0 ivec_start 1 ivec_end
21
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 1 0 0 ivec_start 1 ivec_end
21
MPI: node= 0 iseed= -3059742
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 0 0 0 ivec_start 1 ivec_end
21
MPI: node= 3 iseed= -12238971
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 3 0 0 ivec_start 1 ivec_end
21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 1 time 38.8883161544800
End of minim, proc 2 time 38.8883371353149
End of cycle, master time for 23 iters 38.8781750202179
sec, Eval/s 11789.0821717236
End of minim, proc 3 time 38.8883891105652
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 92.3406221866608
End of cycle, master time for 29 iters 49.4872288703918
End of minim, proc 2 time 92.3406841754913
sec, Eval/s 11534.9962612582
End of minim, proc 1 time 92.3407039642334
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 2 time 134.685747146606
End of minim, proc 3 time 134.685780048370
End of cycle, master time for 21 iters 38.2971329689026
sec, Eval/s 10776.1069303833
End of minim, proc 1 time 134.685863018036
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 1 time 189.659847974777
End of minim, proc 3 time 189.659873962402
End of cycle, master time for 28 iters 51.0047490596771
End of minim, proc 2 time 189.690912961960
sec, Eval/s 10738.8235428653
UPDATING 3 4
End of RUN, master time 189.705687046051 sec, Eval/s
11194.2453232016
CG processor 0 is finishing work.
CG processor 1 is finishing work.
CG processor 2 is finishing work.
CG processor 3 is finishing work.
Bye Bye...
Bye Bye...
Bye Bye...
Bye Bye...
Emin= -200.13486
Emin= -200.13486
Emin= -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5518 m 1 rms 2.55 %NC 53.3 ENERGY -1.73999E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6765 m 2 rms 2.39 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19843 m 5 rms 3.48 %NC 46.7 ENERGY -1.88036E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 55403 m 23 rms 2.40 %NC 46.7 ENERGY -1.88413E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 72041 m 69 rms 2.40 %NC 46.7 ENERGY -1.88871E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 72548 m 71 rms 2.41 %NC 46.7 ENERGY -1.88917E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 73144 m 73 rms 3.39 %NC 46.7 ENERGY -1.92326E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 98589 m 141 rms 3.39 %NC 46.7 ENERGY -1.92326E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 103700 m 156 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 111656 m 184 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 121484 m 201 rms 3.38 %NC 46.7 ENERGY -2.00130E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 134597 m 245 rms 3.38 %NC 46.7 ENERGY -2.00131E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 144912 m 270 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 148499 m 282 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153148 m 297 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 183233 m 401 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 189933 m 432 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5518 m 1 rms 2.55 %NC 53.3 ENERGY -1.73999E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6765 m 2 rms 2.39 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19843 m 5 rms 3.48 %NC 46.7 ENERGY -1.88036E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 55403 m 23 rms 2.40 %NC 46.7 ENERGY -1.88413E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 72041 m 69 rms 2.40 %NC 46.7 ENERGY -1.88871E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 72548 m 71 rms 2.41 %NC 46.7 ENERGY -1.88917E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 73144 m 73 rms 3.39 %NC 46.7 ENERGY -1.92326E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 98589 m 141 rms 3.39 %NC 46.7 ENERGY -1.92326E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 103700 m 156 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 111656 m 184 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 121484 m 201 rms 3.38 %NC 46.7 ENERGY -2.00130E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 134597 m 245 rms 3.38 %NC 46.7 ENERGY -2.00131E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 144912 m 270 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 148499 m 282 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153148 m 297 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 183233 m 401 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 189933 m 432 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5518 m 1 rms 2.55 %NC 53.3 ENERGY -1.73999E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6765 m 2 rms 2.39 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19843 m 5 rms 3.48 %NC 46.7 ENERGY -1.88036E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 55403 m 23 rms 2.40 %NC 46.7 ENERGY -1.88413E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 72041 m 69 rms 2.40 %NC 46.7 ENERGY -1.88871E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 72548 m 71 rms 2.41 %NC 46.7 ENERGY -1.88917E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 73144 m 73 rms 3.39 %NC 46.7 ENERGY -1.92326E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 98589 m 141 rms 3.39 %NC 46.7 ENERGY -1.92326E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 103700 m 156 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 111656 m 184 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 121484 m 201 rms 3.38 %NC 46.7 ENERGY -2.00130E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 134597 m 245 rms 3.38 %NC 46.7 ENERGY -2.00131E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 144912 m 270 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 148499 m 282 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153148 m 297 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 183233 m 401 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 189933 m 432 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
Emin= -200.13486
difference 0 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5518 m 1 rms 2.55 %NC 53.3 ENERGY -1.73999E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6765 m 2 rms 2.39 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19843 m 5 rms 3.48 %NC 46.7 ENERGY -1.88036E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 55403 m 23 rms 2.40 %NC 46.7 ENERGY -1.88413E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 72041 m 69 rms 2.40 %NC 46.7 ENERGY -1.88871E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 72548 m 71 rms 2.41 %NC 46.7 ENERGY -1.88917E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 73144 m 73 rms 3.39 %NC 46.7 ENERGY -1.92326E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 98589 m 141 rms 3.39 %NC 46.7 ENERGY -1.92326E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 103700 m 156 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 111656 m 184 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 121484 m 201 rms 3.38 %NC 46.7 ENERGY -2.00130E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 134597 m 245 rms 3.38 %NC 46.7 ENERGY -2.00131E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 144912 m 270 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 148499 m 282 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153148 m 297 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 183233 m 401 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 189933 m 432 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
