Monday, October 14 2024 04:43:00
UNRES
96.93s
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CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
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
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
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 MPI: node= 1 iseed= -6119485
MPI: node= 3 iseed= -12238971
MPI: node= 2 iseed= -9179228
MPI: node= 0 iseed= -3059742
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
Processor 1 0 0 ivec_start 1 ivec_end
21
Call Read_Bridge.
ns= 0
Processor 2 0 0 ivec_start 1 ivec_end
21
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
Processor 3 0 0 ivec_start 1 ivec_end
21
Call Read_Bridge.
ns= 0
Processor 0 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
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
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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
End of minim, proc 1 time 24.7068910598755
End of minim, proc 2 time 24.7069048881531
End of cycle, master time for 23 iters 24.7013151645660
sec, Eval/s 18562.5743789442
End of minim, proc 3 time 24.7079200744629
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
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 57.9801719188690
End of minim, proc 1 time 57.9801878929138
End of cycle, master time for 29 iters 30.8677849769592
sec, Eval/s 18526.3698197607
End of minim, proc 2 time 57.9802110195160
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
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
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 1 time 86.3941640853882
End of minim, proc 2 time 86.3941841125488
End of minim, proc 3 time 86.3942039012909
End of cycle, master time for 24 iters 25.9368751049042
sec, Eval/s 18509.0531553367
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
End of minim, proc 1 time 94.3781390190125
End of minim, proc 2 time 94.3781609535217
End of cycle, master time for 5 iters 5.53985118865967
sec, Eval/s 18306.0873923107
End of minim, proc 3 time 94.3781690597534
UPDATING 3 4
End of RUN, master time 94.3875069618225 sec, Eval/s
18496.9606274924
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
Emin= -200.13486
difference 0 from reference 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 7275 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 55499 m 24 rms 2.40 %NC 46.7 ENERGY -1.88413E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 72257 m 70 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 98416 m 141 rms 3.39 %NC 46.7 ENERGY -1.92326E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 103672 m 156 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 103891 m 157 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 111656 m 184 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 121484 m 201 rms 3.38 %NC 46.7 ENERGY -2.00130E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 134597 m 245 rms 3.38 %NC 46.7 ENERGY -2.00131E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144912 m 270 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 148499 m 282 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153080 m 296 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 183136 m 400 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 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 7275 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 55499 m 24 rms 2.40 %NC 46.7 ENERGY -1.88413E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 72257 m 70 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 98416 m 141 rms 3.39 %NC 46.7 ENERGY -1.92326E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 103672 m 156 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 103891 m 157 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 111656 m 184 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 121484 m 201 rms 3.38 %NC 46.7 ENERGY -2.00130E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 134597 m 245 rms 3.38 %NC 46.7 ENERGY -2.00131E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144912 m 270 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 148499 m 282 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153080 m 296 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 183136 m 400 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 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 7275 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 55499 m 24 rms 2.40 %NC 46.7 ENERGY -1.88413E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 72257 m 70 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 98416 m 141 rms 3.39 %NC 46.7 ENERGY -1.92326E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 103672 m 156 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 103891 m 157 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 111656 m 184 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 121484 m 201 rms 3.38 %NC 46.7 ENERGY -2.00130E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 134597 m 245 rms 3.38 %NC 46.7 ENERGY -2.00131E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144912 m 270 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 148499 m 282 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153080 m 296 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 183136 m 400 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 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 7275 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 55499 m 24 rms 2.40 %NC 46.7 ENERGY -1.88413E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 72257 m 70 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 98416 m 141 rms 3.39 %NC 46.7 ENERGY -1.92326E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 103672 m 156 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 103891 m 157 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 111656 m 184 rms 3.40 %NC 46.7 ENERGY -1.92327E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 121484 m 201 rms 3.38 %NC 46.7 ENERGY -2.00130E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 134597 m 245 rms 3.38 %NC 46.7 ENERGY -2.00131E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144912 m 270 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 148499 m 282 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153080 m 296 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 183136 m 400 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 189933 m 432 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
