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
Processor 0 out of 4 rank in CG_COMM 0
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
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
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 1 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
MPI: node= 2 iseed= -9179228
MPI: node= 0 iseed= -3059742
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
[dell15:51093] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:51093] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
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
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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
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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
End of minim, proc 1 time 48.98147201538086
End of minim, proc 2 time 48.98575711250305
End of cycle, master time for 34 iters 48.98196721076965
sec, Eval/s 13302.32404093273
End of minim, proc 3 time 48.98911285400391
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
End of minim, proc 3 time 85.64496684074402
End of minim, proc 1 time 85.64499711990356
End of cycle, master time for 22 iters 33.26352620124817
sec, Eval/s 13282.32603263275
End of minim, proc 2 time 85.66455411911011
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
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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
End of minim, proc 3 time 131.1903119087219
End of minim, proc 1 time 131.1903369426727
End of cycle, master time for 30 iters 42.02164602279663
sec, Eval/s 14305.24638834682
End of minim, proc 2 time 131.1903569698334
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
End of minim, proc 3 time 164.7640519142151
End of minim, proc 2 time 164.7640700340271
End of cycle, master time for 23 iters 30.51720404624939
End of minim, proc 1 time 164.7640979290009
sec, Eval/s 14992.98557320597
UPDATING 3 4
End of RUN, master time 164.9556100368500 sec, Eval/s
13869.87686862481
CG processor 3 is finishing work.
CG processor 1 is finishing work.
CG processor 2 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_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Emin= -200.13482
Emin= -200.13482
Emin= -200.13482
Emin= -200.13482
difference .00004 from reference emin -200.13486
difference .00004 from reference emin -200.13486
difference .00004 from reference emin -200.13486
difference .00004 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85526 m 107 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132118 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132987 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144133 m 295 rms 2.50 %NC 46.7 ENERGY -1.89895E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 154033 m 318 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161143 m 347 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 164298 m 361 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192195 m 444 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 194230 m 450 rms 2.51 %NC 46.7 ENERGY -1.94878E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 201540 m 478 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 220577 m 527 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 222421 m 539 rms 2.48 %NC 46.7 ENERGY -1.98201E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 260353 m 647 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 279004 m 720 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 315997 m 831 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 322054 m 848 rms 2.23 %NC 46.7 ENERGY -1.98813E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 355272 m 906 rms 2.24 %NC 46.7 ENERGY -1.98814E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 393838 m 1031 rms 2.23 %NC 53.3 ENERGY -1.99082E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 416732 m 1102 rms 3.32 %NC 46.7 ENERGY -1.99797E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 450323 m 1215 rms 3.32 %NC 46.7 ENERGY -1.99797E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 475318 m 1317 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 496194 m 1392 rms 3.29 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 504571 m 1430 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 523619 m 1490 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 560739 m 1616 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 599934 m 1735 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 620224 m 1808 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 640365 m 1886 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 683985 m 2044 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 779285 m 2188 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 784221 m 2214 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 803834 m 2273 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 823742 m 2329 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 865276 m 2439 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 884891 m 2491 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 1984851 m 5298 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85526 m 107 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132118 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132987 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144133 m 295 rms 2.50 %NC 46.7 ENERGY -1.89895E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 154033 m 318 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161143 m 347 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 164298 m 361 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192195 m 444 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 194230 m 450 rms 2.51 %NC 46.7 ENERGY -1.94878E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 201540 m 478 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 220577 m 527 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 222421 m 539 rms 2.48 %NC 46.7 ENERGY -1.98201E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 260353 m 647 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 279004 m 720 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 315997 m 831 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 322054 m 848 rms 2.23 %NC 46.7 ENERGY -1.98813E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 355272 m 906 rms 2.24 %NC 46.7 ENERGY -1.98814E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 393838 m 1031 rms 2.23 %NC 53.3 ENERGY -1.99082E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 416732 m 1102 rms 3.32 %NC 46.7 ENERGY -1.99797E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 450323 m 1215 rms 3.32 %NC 46.7 ENERGY -1.99797E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 475318 m 1317 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 496194 m 1392 rms 3.29 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 504571 m 1430 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 523619 m 1490 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 560739 m 1616 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 599934 m 1735 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 620224 m 1808 rms 3.28 %NC 46.7 ENERGY -1.99802E+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@038.pdb:REMARK GM 38 e 640365 m 1886 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 683985 m 2044 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 779285 m 2188 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 784221 m 2214 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 803834 m 2273 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 823742 m 2329 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 865276 m 2439 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85526 m 107 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 884891 m 2491 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 1984851 m 5298 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132118 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132987 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144133 m 295 rms 2.50 %NC 46.7 ENERGY -1.89895E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 154033 m 318 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161143 m 347 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 164298 m 361 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192195 m 444 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 194230 m 450 rms 2.51 %NC 46.7 ENERGY -1.94878E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 201540 m 478 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 220577 m 527 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 222421 m 539 rms 2.48 %NC 46.7 ENERGY -1.98201E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 260353 m 647 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 279004 m 720 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 315997 m 831 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 322054 m 848 rms 2.23 %NC 46.7 ENERGY -1.98813E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 355272 m 906 rms 2.24 %NC 46.7 ENERGY -1.98814E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 393838 m 1031 rms 2.23 %NC 53.3 ENERGY -1.99082E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 416732 m 1102 rms 3.32 %NC 46.7 ENERGY -1.99797E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 450323 m 1215 rms 3.32 %NC 46.7 ENERGY -1.99797E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 475318 m 1317 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 496194 m 1392 rms 3.29 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 504571 m 1430 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 523619 m 1490 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 560739 m 1616 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 599934 m 1735 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 620224 m 1808 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 640365 m 1886 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 683985 m 2044 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 779285 m 2188 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 784221 m 2214 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 803834 m 2273 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 823742 m 2329 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 865276 m 2439 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 884891 m 2491 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 1984851 m 5298 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85526 m 107 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132118 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132987 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144133 m 295 rms 2.50 %NC 46.7 ENERGY -1.89895E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 154033 m 318 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161143 m 347 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 164298 m 361 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192195 m 444 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 194230 m 450 rms 2.51 %NC 46.7 ENERGY -1.94878E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 201540 m 478 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 220577 m 527 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 222421 m 539 rms 2.48 %NC 46.7 ENERGY -1.98201E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 260353 m 647 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 279004 m 720 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 315997 m 831 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 322054 m 848 rms 2.23 %NC 46.7 ENERGY -1.98813E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 355272 m 906 rms 2.24 %NC 46.7 ENERGY -1.98814E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 393838 m 1031 rms 2.23 %NC 53.3 ENERGY -1.99082E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 416732 m 1102 rms 3.32 %NC 46.7 ENERGY -1.99797E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 450323 m 1215 rms 3.32 %NC 46.7 ENERGY -1.99797E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 475318 m 1317 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 496194 m 1392 rms 3.29 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 504571 m 1430 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 523619 m 1490 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 560739 m 1616 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 599934 m 1735 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 620224 m 1808 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 640365 m 1886 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 683985 m 2044 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 779285 m 2188 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 784221 m 2214 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 803834 m 2273 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 823742 m 2329 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 865276 m 2439 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 884891 m 2491 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 1984851 m 5298 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
168.68s
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