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 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
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
0 size of FG_COMM1 1
Inside initializeInside initializeInside initializeInside initialize MPI: node= 1 iseed= -6119485
MPI: node= 3 iseed= -12238971
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
Call Read_Bridge.
ns= 0
ns= 0
Processor 3 0 0 ivec_start 1
ivec_end 21
Processor 1 0 0 ivec_start 1
ivec_end 21
MPI: node= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
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
[dell15:133950] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:133950] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 97 97
UPDATING 100 100
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UPDATING 100 100
End of minim, proc 2 time 73.53103184700012
End of minim, proc 3 time 73.53101491928101
End of minim, proc 1 time 73.53108501434326
End of cycle, master time for 43 iters 73.52383685112000
sec, Eval/s 11502.17448135145
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
UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 2 time 114.6881380081177
End of minim, proc 3 time 114.6881918907166
End of cycle, master time for 22 iters 37.11716008186340
End of minim, proc 1 time 114.6929039955139
sec, Eval/s 11726.70535784559
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 3 time 156.4447889328003
End of minim, proc 2 time 156.4449439048767
End of cycle, master time for 21 iters 37.61460804939270
End of minim, proc 1 time 156.4449779987335
sec, Eval/s 11190.65229783236
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 167.6953179836273
End of minim, proc 1 time 167.6953051090240
End of cycle, master time for 4 iters 7.196115970611572
End of minim, proc 2 time 167.6954588890076
sec, Eval/s 11172.27686829057
UPDATING 3 4
End of RUN, master time 167.7044279575348 sec, Eval/s
11437.52746042995
CG processor 3 is finishing work.
CG processor 2 is finishing work.
CG processor 0 is finishing work.
CG processor 1 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_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Emin= -200.00129
Emin= -200.00129
Emin= -200.00129
Emin= -200.00129
difference .13357 from reference emin -200.13486
difference .13357 from reference emin -200.13486
difference .13357 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 64783 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77467 m 78 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 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+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@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+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@021.pdb:REMARK GM 21 e 226614 m 562 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 64783 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77467 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 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@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@025.pdb:REMARK GM 25 e 260375 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@026.pdb:REMARK GM 26 e 299770 m 809 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@027.pdb:REMARK GM 27 e 306056 m 827 rms 2.13 %NC 53.3 ENERGY -1.91934E+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@028.pdb:REMARK GM 28 e 306792 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+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@029.pdb:REMARK GM 29 e 322604 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+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@030.pdb:REMARK GM 30 e 335633 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 344658 m 956 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 352875 m 980 rms 2.96 %NC 46.7 ENERGY -1.94073E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 370941 m 1037 rms 2.96 %NC 46.7 ENERGY -1.94073E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 373311 m 1046 rms 2.51 %NC 46.7 ENERGY -1.98806E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260375 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299770 m 809 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 381894 m 1078 rms 2.22 %NC 53.3 ENERGY -1.99084E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 306056 m 827 rms 2.13 %NC 53.3 ENERGY -1.91934E+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@036.pdb:REMARK GM 36 e 382201 m 1079 rms 2.23 %NC 53.3 ENERGY -1.99084E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306792 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+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@029.pdb:REMARK GM 29 e 322604 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 393466 m 1103 rms 2.23 %NC 53.3 ENERGY -1.99084E+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@030.pdb:REMARK GM 30 e 335633 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 402806 m 1137 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 344658 m 956 rms 2.92 %NC 46.7 ENERGY -1.92727E+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@032.pdb:REMARK GM 32 e 352875 m 980 rms 2.96 %NC 46.7 ENERGY -1.94073E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64783 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 435771 m 1239 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 370941 m 1037 rms 2.96 %NC 46.7 ENERGY -1.94073E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77467 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 444030 m 1262 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 373311 m 1046 rms 2.51 %NC 46.7 ENERGY -1.98806E+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@035.pdb:REMARK GM 35 e 381894 m 1078 rms 2.22 %NC 53.3 ENERGY -1.99084E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 499698 m 1461 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 382201 m 1079 rms 2.23 %NC 53.3 ENERGY -1.99084E+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@042.pdb:REMARK GM 42 e 502468 m 1479 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 393466 m 1103 rms 2.23 %NC 53.3 ENERGY -1.99084E+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@038.pdb:REMARK GM 38 e 402806 m 1137 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 511958 m 1505 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@039.pdb:REMARK GM 39 e 435771 m 1239 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 444030 m 1262 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 516465 m 1519 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@041.pdb:REMARK GM 41 e 499698 m 1461 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 521055 m 1536 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@042.pdb:REMARK GM 42 e 502468 m 1479 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@043.pdb:REMARK GM 43 e 511958 m 1505 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 526321 m 1557 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@044.pdb:REMARK GM 44 e 516465 m 1519 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 521055 m 1536 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@047.pdb:REMARK GM 47 e 539056 m 1606 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 526321 m 1557 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 693971 m 2153 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@047.pdb:REMARK GM 47 e 539056 m 1606 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@049.pdb:REMARK GM 49 e 715518 m 2223 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 693971 m 2153 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 715518 m 2223 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@050.pdb:REMARK GM 50 e 746009 m 2321 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 746009 m 2321 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 771060 m 2397 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 771060 m 2397 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 774493 m 2414 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 774493 m 2414 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 794021 m 2487 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
difference .13357 from reference emin -200.13486
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 794021 m 2487 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 832694 m 2614 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 832694 m 2614 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 890530 m 2822 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 956150 m 2883 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 890530 m 2822 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 956150 m 2883 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 995216 m 3013 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260375 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1050412 m 3212 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299770 m 809 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 995216 m 3013 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 306056 m 827 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1050412 m 3212 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306792 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322604 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335633 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 344658 m 956 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 352875 m 980 rms 2.96 %NC 46.7 ENERGY -1.94073E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 370941 m 1037 rms 2.96 %NC 46.7 ENERGY -1.94073E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 373311 m 1046 rms 2.51 %NC 46.7 ENERGY -1.98806E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 381894 m 1078 rms 2.22 %NC 53.3 ENERGY -1.99084E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 382201 m 1079 rms 2.23 %NC 53.3 ENERGY -1.99084E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 393466 m 1103 rms 2.23 %NC 53.3 ENERGY -1.99084E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 402806 m 1137 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 435771 m 1239 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 444030 m 1262 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 499698 m 1461 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 502468 m 1479 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 511958 m 1505 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 516465 m 1519 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 521055 m 1536 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 526321 m 1557 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 539056 m 1606 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 693971 m 2153 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 715518 m 2223 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 746009 m 2321 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 771060 m 2397 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 774493 m 2414 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 794021 m 2487 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 832694 m 2614 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 890530 m 2822 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 956150 m 2883 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 995216 m 3013 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1050412 m 3212 rms 3.28 %NC 46.7 ENERGY -2.00001E+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 64783 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77467 m 78 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 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260375 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299770 m 809 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 306056 m 827 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306792 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322604 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335633 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 344658 m 956 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 352875 m 980 rms 2.96 %NC 46.7 ENERGY -1.94073E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 370941 m 1037 rms 2.96 %NC 46.7 ENERGY -1.94073E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 373311 m 1046 rms 2.51 %NC 46.7 ENERGY -1.98806E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 381894 m 1078 rms 2.22 %NC 53.3 ENERGY -1.99084E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 382201 m 1079 rms 2.23 %NC 53.3 ENERGY -1.99084E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 393466 m 1103 rms 2.23 %NC 53.3 ENERGY -1.99084E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 402806 m 1137 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 435771 m 1239 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 444030 m 1262 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 499698 m 1461 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 502468 m 1479 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 511958 m 1505 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 516465 m 1519 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 521055 m 1536 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 526321 m 1557 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 539056 m 1606 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 693971 m 2153 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 715518 m 2223 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 746009 m 2321 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 771060 m 2397 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 774493 m 2414 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 794021 m 2487 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 832694 m 2614 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 890530 m 2822 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 956150 m 2883 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 995216 m 3013 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1050412 m 3212 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
173.05s
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