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 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 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 initializeInside initialize Processor 1 out of 4 rank in CG_COMM 1
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 initialize MPI: node= 2 iseed= -9179228
MPI: node= 0 iseed= -3059742
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 0 0 0 ivec_start 1
ivec_end 21
MPI: node= 3 iseed= -12238971
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
MPI: node= 1 iseed= -6119485
Processor 3 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
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
[dell15:183950] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:183950] 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
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
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 2 time 39.36553096771240
End of minim, proc 3 time 39.36665415763855
End of cycle, master time for 27 iters 39.36719107627869
sec, Eval/s 13359.57648034753
End of minim, proc 1 time 39.37109804153442
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
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 2 time 68.69546604156494
End of minim, proc 3 time 68.69667911529541
End of cycle, master time for 19 iters 26.32431983947754
sec, Eval/s 14742.14727546412
End of minim, proc 1 time 68.71209907531738
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 101.8694629669189
End of minim, proc 1 time 101.8694911003113
End of minim, proc 2 time 101.8919479846954
End of cycle, master time for 22 iters 30.08178591728210
sec, Eval/s 14680.87703351029
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
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 1 time 150.3993051052094
End of minim, proc 2 time 150.4350099563599
End of cycle, master time for 29 iters 45.52923297882080
sec, Eval/s 12670.25518019040
End of minim, proc 3 time 150.4444129467010
UPDATING 3 4
End of RUN, master time 150.4493310451508 sec, Eval/s
13747.81121080077
CG processor 0 is finishing work.
CG processor 2 is finishing work.
CG processor 3 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= -200.13488
Emin= -200.13488
Emin= -200.13488
difference .00002 from reference emin -200.13486
difference .00002 from reference emin -200.13486
difference .00002 from reference emin -200.13486
Emin= -200.13488
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4675 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 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64374 m 49 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 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85227 m 105 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 107822 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132706 m 257 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133618 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 148964 m 305 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153661 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161501 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162437 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184279 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184672 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 210035 m 500 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 235260 m 587 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 241532 m 611 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 253522 m 643 rms 2.28 %NC 46.7 ENERGY -1.96995E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 264331 m 688 rms 2.32 %NC 46.7 ENERGY -1.97713E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 294428 m 792 rms 2.55 %NC 46.7 ENERGY -1.98938E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 313437 m 862 rms 2.55 %NC 46.7 ENERGY -1.98939E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 316707 m 882 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 335951 m 952 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 365189 m 1047 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 386601 m 1121 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 390433 m 1131 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 413591 m 1220 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 414313 m 1223 rms 3.49 %NC 46.7 ENERGY -1.99834E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 451490 m 1324 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 457605 m 1349 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 467295 m 1380 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 467644 m 1381 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 476740 m 1413 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 571047 m 1743 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 638075 m 1801 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 679919 m 1914 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 720343 m 2025 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 740540 m 2084 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4675 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 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64374 m 49 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 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85227 m 105 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 107822 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132706 m 257 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133618 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 148964 m 305 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153661 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161501 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162437 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184279 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184672 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 210035 m 500 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 235260 m 587 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 241532 m 611 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4675 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 253522 m 643 rms 2.28 %NC 46.7 ENERGY -1.96995E+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@023.pdb:REMARK GM 23 e 264331 m 688 rms 2.32 %NC 46.7 ENERGY -1.97713E+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@024.pdb:REMARK GM 24 e 294428 m 792 rms 2.55 %NC 46.7 ENERGY -1.98938E+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@025.pdb:REMARK GM 25 e 313437 m 862 rms 2.55 %NC 46.7 ENERGY -1.98939E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64374 m 49 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 316707 m 882 rms 2.55 %NC 46.7 ENERGY -1.98940E+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@027.pdb:REMARK GM 27 e 335951 m 952 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85227 m 105 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 365189 m 1047 rms 2.13 %NC 53.3 ENERGY -1.99553E+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@029.pdb:REMARK GM 29 e 386601 m 1121 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107822 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 390433 m 1131 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132706 m 257 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 413591 m 1220 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133618 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 414313 m 1223 rms 3.49 %NC 46.7 ENERGY -1.99834E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 148964 m 305 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 451490 m 1324 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153661 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 457605 m 1349 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161501 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 467295 m 1380 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162437 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 467644 m 1381 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184279 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 476740 m 1413 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184672 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 210035 m 500 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 571047 m 1743 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 235260 m 587 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 638075 m 1801 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 241532 m 611 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 679919 m 1914 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 720343 m 2025 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 253522 m 643 rms 2.28 %NC 46.7 ENERGY -1.96995E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 740540 m 2084 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 264331 m 688 rms 2.32 %NC 46.7 ENERGY -1.97713E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 294428 m 792 rms 2.55 %NC 46.7 ENERGY -1.98938E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 313437 m 862 rms 2.55 %NC 46.7 ENERGY -1.98939E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 316707 m 882 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 335951 m 952 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 365189 m 1047 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 386601 m 1121 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 390433 m 1131 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 413591 m 1220 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 414313 m 1223 rms 3.49 %NC 46.7 ENERGY -1.99834E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 451490 m 1324 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 457605 m 1349 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 467295 m 1380 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 467644 m 1381 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 476740 m 1413 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 571047 m 1743 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 638075 m 1801 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 679919 m 1914 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 720343 m 2025 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 740540 m 2084 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
difference .00002 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4675 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 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64374 m 49 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 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85227 m 105 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 107822 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132706 m 257 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133618 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 148964 m 305 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153661 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161501 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162437 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184279 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184672 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 210035 m 500 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 235260 m 587 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 241532 m 611 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 253522 m 643 rms 2.28 %NC 46.7 ENERGY -1.96995E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 264331 m 688 rms 2.32 %NC 46.7 ENERGY -1.97713E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 294428 m 792 rms 2.55 %NC 46.7 ENERGY -1.98938E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 313437 m 862 rms 2.55 %NC 46.7 ENERGY -1.98939E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 316707 m 882 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 335951 m 952 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 365189 m 1047 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 386601 m 1121 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 390433 m 1131 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 413591 m 1220 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 414313 m 1223 rms 3.49 %NC 46.7 ENERGY -1.99834E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 451490 m 1324 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 457605 m 1349 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 467295 m 1380 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 467644 m 1381 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 476740 m 1413 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 571047 m 1743 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 638075 m 1801 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 679919 m 1914 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 720343 m 2025 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 740540 m 2084 rms 3.38 %NC 46.7 ENERGY -2.00135E+02