CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
--------------------------------------------------------------------------
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.
--------------------------------------------------------------------------
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 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
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
Inside initializeInside initializeInside initializeInside initialize MPI: node= 3 iseed= -12238971
MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
Processor 3 0 0 ivec_start 1
ivec_end 21
Processor 1 0 0 ivec_start 1
ivec_end 21
MPI: node= 2 iseed= -9179228
MPI: node= 0 iseed= -3059742
indpdb= 0 pdbref= F
Call Read_Bridge.
indpdb= 0 pdbref= F
ns= 0
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
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
[dell15:125570] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:125570] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 100 100
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UPDATING 100 100
End of minim, proc 3 time 36.39844417572021
End of minim, proc 2 time 36.40060400962830
End of minim, proc 1 time 36.40293002128601
End of cycle, master time for 29 iters 36.39876985549927
sec, Eval/s 15268.18082606262
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
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UPDATING 100 100
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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
End of minim, proc 3 time 81.80583405494690
End of cycle, master time for 33 iters 42.42754411697388
sec, Eval/s 15177.89948493324
End of minim, proc 2 time 81.80585694313049
End of minim, proc 1 time 81.80587410926819
UPDATING 3 4
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
End of minim, proc 1 time 112.7209680080414
End of minim, proc 2 time 112.7209899425507
End of cycle, master time for 21 iters 27.86865305900574
sec, Eval/s 15204.28702107920
End of minim, proc 3 time 112.7210011482239
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
End of minim, proc 2 time 130.6066980361938
End of minim, proc 1 time 130.6067180633545
End of minim, proc 3 time 130.6121292114258
End of cycle, master time for 11 iters 14.91556882858276
sec, Eval/s 15301.52839780673
UPDATING 3 4
End of RUN, master time 130.6165449619293 sec, Eval/s
15216.34951054093
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_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Emin= -200.13485
Emin= -200.13485
Emin= -200.13485
Emin= -200.13485
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207308 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226519 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 231937 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234454 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240306 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 258961 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 295856 m 800 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 314775 m 872 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 373412 m 1080 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 379017 m 1092 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 380638 m 1093 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 401178 m 1163 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 431959 m 1238 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 456757 m 1315 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 469853 m 1344 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 490057 m 1404 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 508080 m 1473 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 546602 m 1611 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 553321 m 1634 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 555284 m 1638 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 575639 m 1708 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 582358 m 1725 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 600531 m 1790 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 666367 m 1858 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 687722 m 1911 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 707639 m 1974 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 726911 m 2031 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 1137975 m 3353 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1158817 m 3426 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1175581 m 3483 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1270204 m 3805 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1377556 m 3981 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1398600 m 4025 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207308 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226519 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 231937 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234454 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240306 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 258961 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 295856 m 800 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 314775 m 872 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 373412 m 1080 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 379017 m 1092 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 380638 m 1093 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 401178 m 1163 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 431959 m 1238 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 456757 m 1315 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 469853 m 1344 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 490057 m 1404 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 508080 m 1473 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 546602 m 1611 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207308 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 553321 m 1634 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 555284 m 1638 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226519 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 231937 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 575639 m 1708 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 582358 m 1725 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234454 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 600531 m 1790 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240306 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 666367 m 1858 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 258961 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 295856 m 800 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 687722 m 1911 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 314775 m 872 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 707639 m 1974 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 373412 m 1080 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 726911 m 2031 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 379017 m 1092 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 1137975 m 3353 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 380638 m 1093 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1158817 m 3426 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 401178 m 1163 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1175581 m 3483 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 431959 m 1238 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1270204 m 3805 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 456757 m 1315 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1377556 m 3981 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 469853 m 1344 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1398600 m 4025 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 490057 m 1404 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 508080 m 1473 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 546602 m 1611 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 553321 m 1634 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 555284 m 1638 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 575639 m 1708 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 582358 m 1725 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 600531 m 1790 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 666367 m 1858 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 687722 m 1911 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 707639 m 1974 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 726911 m 2031 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207308 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 1137975 m 3353 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226519 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1158817 m 3426 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1175581 m 3483 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 231937 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1270204 m 3805 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234454 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1377556 m 3981 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240306 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1398600 m 4025 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 258961 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 295856 m 800 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 314775 m 872 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 373412 m 1080 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 379017 m 1092 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 380638 m 1093 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 401178 m 1163 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 431959 m 1238 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 456757 m 1315 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 469853 m 1344 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 490057 m 1404 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 508080 m 1473 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 546602 m 1611 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 553321 m 1634 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 555284 m 1638 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 575639 m 1708 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 582358 m 1725 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 600531 m 1790 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 666367 m 1858 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 687722 m 1911 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 707639 m 1974 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 726911 m 2031 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 1137975 m 3353 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1158817 m 3426 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1175581 m 3483 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1270204 m 3805 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1377556 m 3981 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1398600 m 4025 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
133.85s
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