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************************************
**** Reading Input Files ****
************************************
Reading GA.inp: ga.inp
Start reading $s-generator
Building Mode is set to 1
Will build 4 layers
The seed is given by user: seed.xyz
The library is given by user: /export/zimmerman/shaoyulu/S-Generator/runs/back_sourceCodeforSGA/version13_parrSearch/lib
Start reading Reference Electrode...
The ref Anode(eV) = -7.650000 and Cathode(eV) = -1.210000
Start reading $fitness
Reference molecule is given by user:ref.xyz
Using file fitness.inp as fitness function
Start reading subblock $qc_method in $fitness
unrecognized setting for DFT calculation
Start reading $ga
Start reading subblock $selection in $ga
Start reading $output
Output as Molden Format
Output as Excel Format
******* Finish Reading GA.inp File *******
new label for seed2.xyz in library would be 1
new label for seed3.xyz in library would be 2
new label for seed1.xyz in library would be 3
./Scratch/features/1.xyz
./Scratch/features/2.xyz
./Scratch/features/3.xyz
find 3 core building blocks in the library
new label for frag8.xyz in library would be 4
new label for frag6.xyz in library would be 5
new label for frag9.xyz in library would be 6
new label for frag2.xyz in library would be 7
new label for frag4.xyz in library would be 8
new label for frag10.xyz in library would be 9
new label for frag14.xyz in library would be 10
new label for frag3.xyz in library would be 11
new label for frag12.xyz in library would be 12
new label for frag15.xyz in library would be 13
new label for frag1.xyz in library would be 14
new label for frag7.xyz in library would be 15
new label for frag13.xyz in library would be 16
new label for frag5.xyz in library would be 17
new label for frag11.xyz in library would be 18
./Scratch/features/4.xyz
./Scratch/features/5.xyz
./Scratch/features/6.xyz
./Scratch/features/7.xyz
./Scratch/features/8.xyz
./Scratch/features/9.xyz
./Scratch/features/10.xyz
./Scratch/features/11.xyz
./Scratch/features/12.xyz
./Scratch/features/13.xyz
./Scratch/features/14.xyz
./Scratch/features/15.xyz
./Scratch/features/16.xyz
./Scratch/features/17.xyz
./Scratch/features/18.xyz
find 15 multiple handles building block in the library
new label for cap8.xyz in library would be 19
new label for cap4.xyz in library would be 20
new label for cap5.xyz in library would be 21
new label for cap3.xyz in library would be 22
new label for cap11.xyz in library would be 23
new label for cap12.xyz in library would be 24
new label for cap13.xyz in library would be 25
new label for cap9.xyz in library would be 26
new label for cap2.xyz in library would be 27
new label for cap6.xyz in library would be 28
new label for cap7.xyz in library would be 29
new label for cap14.xyz in library would be 30
new label for cap1.xyz in library would be 31
new label for cap10.xyz in library would be 32
./Scratch/features/19.xyz
./Scratch/features/20.xyz
./Scratch/features/21.xyz
./Scratch/features/22.xyz
./Scratch/features/23.xyz
./Scratch/features/24.xyz
./Scratch/features/25.xyz
./Scratch/features/26.xyz
./Scratch/features/27.xyz
./Scratch/features/28.xyz
./Scratch/features/29.xyz
./Scratch/features/30.xyz
./Scratch/features/31.xyz
./Scratch/features/32.xyz
find 14 single handle building block in the library
Reading reference provided by user:
Reading MOPAC settings
METHOD PM7
method for mopac isPM7
WALLTIME 60M
walltime for mopac is 60M
GNORM 10
gnorm for mopac is 10.000000
UNRESTRICTED Off
********* All inputs are read ********
size of hash_all:41
size of hash_pop:21
******************************
***** Starting GA runs *****
*******************************
run newstart
***************************************
The 0-th Generation for ETL
successfully generate cArray
is Best Restart mode on ? 0
The gene of 1st round will be generated randomly
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 3(14-1(8-1(18-1(19-1))))(15-2(6-1(18-1(21-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0001
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 3(15-1(10-1(6-1(26-1))))(11-2(13-1(5-1(21-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0002
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 3(7-1(7-1(11-1(27-1))))(6-2(13-1(5-1(30-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0003
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 3(7-1(15-1(4-1(19-1))))(18-2(8-1(12-1(22-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0004
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 1(13-1(8-1(11-1(30-1))))(18-2(16-1(4-1(24-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0005
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 3(5-1(10-1(4-1(30-1))))(6-2(13-1(10-1(30-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0006
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 3(9-1(13-1(9-1(22-1))))(5-2(10-1(17-1(20-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0007
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 1(5-1(13-1(17-1(20-1))))(6-2(6-1(5-1(22-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0008
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 2(15-1(9-1(4-1(28-1))))(7-2(10-1(16-1(28-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0009
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 1(12-1(14-1(14-1(21-1))))(16-2(15-1(8-1(27-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0010
successfully generate a mopac input
****************************************
mopac cal
Generating SBATCH script for mopac jobs ...
Submitted batch job 1308370
mopac3 is done mopac5 is done mopac10 is done mopac6 is done mopac8 is done mopac9 is done mopac4 is done mopac1 is done mopac2 is done mopac7 is done Done with MOPAC calculation for this generation!
*******The 1-th individual in this generation*******
3(14-1(8-1(18-1(19-1))))(15-2(6-1(18-1(21-1))))
HOMO(ev) : -8.384000
LUMO(eV) : -1.795000
*******The 2-th individual in this generation*******
3(15-1(10-1(6-1(26-1))))(11-2(13-1(5-1(21-1))))
HOMO(ev) : -7.698000
LUMO(eV) : -1.591000
*******The 3-th individual in this generation*******
3(7-1(7-1(11-1(27-1))))(6-2(13-1(5-1(30-1))))
HOMO(ev) : -7.895000
LUMO(eV) : -1.364000
*******The 4-th individual in this generation*******
3(7-1(15-1(4-1(19-1))))(18-2(8-1(12-1(22-1))))
HOMO(ev) : -8.315000
LUMO(eV) : -1.609000
*******The 5-th individual in this generation*******
1(13-1(8-1(11-1(30-1))))(18-2(16-1(4-1(24-1))))
HOMO(ev) : -7.752000
LUMO(eV) : -1.502000
*******The 6-th individual in this generation*******
3(5-1(10-1(4-1(30-1))))(6-2(13-1(10-1(30-1))))
HOMO(ev) : -7.853000
LUMO(eV) : -1.314000
*******The 7-th individual in this generation*******
3(9-1(13-1(9-1(22-1))))(5-2(10-1(17-1(20-1))))
HOMO(ev) : -7.346000
LUMO(eV) : -1.327000
*******The 8-th individual in this generation*******
1(5-1(13-1(17-1(20-1))))(6-2(6-1(5-1(22-1))))
HOMO(ev) : -7.544000
LUMO(eV) : -1.259000
*******The 9-th individual in this generation*******
2(15-1(9-1(4-1(28-1))))(7-2(10-1(16-1(28-1))))
HOMO(ev) : -7.943000
LUMO(eV) : -1.389000
*******The 10-th individual in this generation*******
1(12-1(14-1(14-1(21-1))))(16-2(15-1(8-1(27-1))))
HOMO(ev) : -7.879000
LUMO(eV) : -1.567000
calculating ETL score ....
63.104869
calculating ETL score ....
175.236644
calculating ETL score ....
639.365545
calculating ETL score ....
270.103890
calculating ETL score ....
315.869755
calculating ETL score ....
673.156366
calculating ETL score ....
160.846229
calculating ETL score ....
363.467915
calculating ETL score ....
628.626372
calculating ETL score ....
273.657675
Sorting by ETL score...
3(5-1(10-1(4-1(30-1))))(6-2(13-1(10-1(30-1))))HTL = 268.140255 HOST = 812.125820 ETL = 673.156366
3(7-1(7-1(11-1(27-1))))(6-2(13-1(5-1(30-1))))HTL = 195.792852 HOST = 715.363839 ETL = 639.365545
2(15-1(9-1(4-1(28-1))))(7-2(10-1(16-1(28-1))))HTL = 145.964228 HOST = 624.028025 ETL = 628.626372
1(5-1(13-1(17-1(20-1))))(6-2(6-1(5-1(22-1))))HTL = 401.310589 HOST = 946.913056 ETL = 363.467915
1(13-1(8-1(11-1(30-1))))(18-2(16-1(4-1(24-1))))HTL = 173.415882 HOST = 682.036571 ETL = 315.869755
1(12-1(14-1(14-1(21-1))))(16-2(15-1(8-1(27-1))))HTL = 94.453548 HOST = 486.966474 ETL = 273.657675
3(7-1(15-1(4-1(19-1))))(18-2(8-1(12-1(22-1))))HTL = 3.481384 HOST = 90.201971 ETL = 270.103890
3(15-1(10-1(6-1(26-1))))(11-2(13-1(5-1(21-1))))HTL = 127.177742 HOST = 554.404896 ETL = 175.236644
3(9-1(13-1(9-1(22-1))))(5-2(10-1(17-1(20-1))))HTL = 170.817955 HOST = 654.149082 ETL = 160.846229
3(14-1(8-1(18-1(19-1))))(15-2(6-1(18-1(21-1))))HTL = 0.684158 HOST = 29.483515 ETL = 63.104869
AverageScore 356.343526 ; MaxScore 673.156366
run RWS
wheel 1 0.188907
wheel 2 0.368331
wheel 3 0.544741
wheel 4 0.646740
wheel 5 0.735382
wheel 6 0.812178
wheel 7 0.887977
wheel 8 0.937153
wheel 9 0.982291
wheel 10 1.000000
0.375442
0.533207
0.696837
0.676896
0.813684
0.316238
0.277293
0.645552
0.825466
0.033252
Done selection operation
***************************************
The 0-th Generation for HTL
successfully generate cArray
is Best Restart mode on ? 0
The gene of 1st round will be generated randomly
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 2(10-1(12-1(17-1(21-1))))(4-2(6-1(6-1(31-1))))
A new gene generated
Done installation
WARNING: damped steplength 0.002253 to 0.001031
finish 1st optimization by MM:
generating inpfile: m0001
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 2(15-1(13-1(11-1(21-1))))(6-2(8-1(12-1(31-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0002
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 1(18-1(5-1(10-1(25-1))))(5-2(16-1(15-1(22-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0003
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 3(16-1(14-1(14-1(22-1))))(15-2(11-1(17-1(27-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0004
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 3(10-1(4-1(9-1(30-1))))(8-2(7-1(13-1(25-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0005
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 3(8-1(15-1(14-1(20-1))))(16-2(13-1(16-1(22-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0006
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 1(6-1(10-1(7-1(24-1))))(6-2(11-1(17-1(32-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0007
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 1(12-1(14-1(6-1(31-1))))(14-2(11-1(15-1(32-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0008
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 1(17-1(17-1(12-1(22-1))))(6-2(13-1(18-1(32-1))))
A new gene generated
Done installation
WARNING: damped steplength 0.005700 to 0.001545
finish 1st optimization by MM:
generating inpfile: m0009
successfully generate a mopac input
successfully generate cArray
generating gene based on cArray
******unique entry ******
randomly create a molecule: 2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
A new gene generated
Done installation
finish 1st optimization by MM:
generating inpfile: m0010
successfully generate a mopac input
****************************************
mopac cal
Generating SBATCH script for mopac jobs ...
Submitted batch job 1308390
mopac8 is done mopac3 is done mopac7 is done mopac2 is done mopac4 is done mopac5 is done mopac9 is done mopac10 is done mopac1 is done mopac6 is done Done with MOPAC calculation for this generation!
*******The 1-th individual in this generation*******
2(10-1(12-1(17-1(21-1))))(4-2(6-1(6-1(31-1))))
HOMO(ev) : -7.319000
LUMO(eV) : -0.890000
*******The 2-th individual in this generation*******
2(15-1(13-1(11-1(21-1))))(6-2(8-1(12-1(31-1))))
HOMO(ev) : -7.717000
LUMO(eV) : -1.350000
*******The 3-th individual in this generation*******
1(18-1(5-1(10-1(25-1))))(5-2(16-1(15-1(22-1))))
HOMO(ev) : -8.279000
LUMO(eV) : -1.528000
*******The 4-th individual in this generation*******
3(16-1(14-1(14-1(22-1))))(15-2(11-1(17-1(27-1))))
HOMO(ev) : -7.386000
LUMO(eV) : -1.800000
*******The 5-th individual in this generation*******
3(10-1(4-1(9-1(30-1))))(8-2(7-1(13-1(25-1))))
HOMO(ev) : -8.154000
LUMO(eV) : -1.436000
*******The 6-th individual in this generation*******
3(8-1(15-1(14-1(20-1))))(16-2(13-1(16-1(22-1))))
HOMO(ev) : -7.804000
LUMO(eV) : -1.569000
*******The 7-th individual in this generation*******
1(6-1(10-1(7-1(24-1))))(6-2(11-1(17-1(32-1))))
HOMO(ev) : -7.282000
LUMO(eV) : -1.407000
*******The 8-th individual in this generation*******
1(12-1(14-1(6-1(31-1))))(14-2(11-1(15-1(32-1))))
HOMO(ev) : -8.288000
LUMO(eV) : -1.717000
*******The 9-th individual in this generation*******
1(17-1(17-1(12-1(22-1))))(6-2(13-1(18-1(32-1))))
HOMO(ev) : -7.404000
LUMO(eV) : -1.191000
*******The 10-th individual in this generation*******
2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
HOMO(ev) : -7.880000
LUMO(eV) : -1.312000
calculating HTL score ....
346.321155
calculating HTL score ....
320.107613
calculating HTL score ....
7.149481
calculating HTL score ....
28.479123
calculating HTL score ....
31.998859
calculating HTL score ....
117.841310
calculating HTL score ....
92.023622
calculating HTL score ....
2.829574
calculating HTL score ....
322.741727
calculating HTL score ....
245.732111
Sorting by HTL score...
2(10-1(12-1(17-1(21-1))))(4-2(6-1(6-1(31-1))))HTL = 346.321155 HOST = 428.337433 ETL = 70.716908
1(17-1(17-1(12-1(22-1))))(6-2(13-1(18-1(32-1))))HTL = 322.741727 HOST = 783.873205 ETL = 225.529156
2(15-1(13-1(11-1(21-1))))(6-2(8-1(12-1(31-1))))HTL = 320.107613 HOST = 908.140660 ETL = 498.371151
2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))HTL = 245.732111 HOST = 776.300183 ETL = 698.854591
3(8-1(15-1(14-1(20-1))))(16-2(13-1(16-1(22-1))))HTL = 117.841310 HOST = 543.140090 ETL = 243.766116
1(6-1(10-1(7-1(24-1))))(6-2(11-1(17-1(32-1))))HTL = 92.023622 HOST = 498.111167 ETL = 100.472419
3(10-1(4-1(9-1(30-1))))(8-2(7-1(13-1(25-1))))HTL = 31.998859 HOST = 295.121542 ETL = 615.085183
3(16-1(14-1(14-1(22-1))))(15-2(11-1(17-1(27-1))))HTL = 28.479123 HOST = 188.024313 ETL = 13.016224
1(18-1(5-1(10-1(25-1))))(5-2(16-1(15-1(22-1))))HTL = 7.149481 HOST = 137.097901 ETL = 426.920554
1(12-1(14-1(6-1(31-1))))(14-2(11-1(15-1(32-1))))HTL = 2.829574 HOST = 70.202455 ETL = 122.856425
AverageScore 151.522457 ; MaxScore 346.321155
run RWS
wheel 1 0.228561
wheel 2 0.441560
wheel 3 0.652821
wheel 4 0.814996
wheel 5 0.892768
wheel 6 0.953501
wheel 7 0.974619
wheel 8 0.993414
wheel 9 0.998133
wheel 10 1.000000
0.589316
0.758010
0.633569
0.134784
0.689441
0.027939
0.446558
0.034194
0.789132
0.747081
Done selection operation
The length of pNext List10
The length of pCurrent List10
========Reference HOST updated=======
The Reference HOST(HOMO/LUMO) is set to
-7.544000/-1.259000 based on current genes
=====================================
======This Generation(0-th)=====
Best HTL : 2(10-1(12-1(17-1(21-1))))(4-2(6-1(6-1(31-1)))) -7.319000/-0.890000 346.321155
Best HOST : 1(5-1(13-1(17-1(20-1))))(6-2(6-1(5-1(22-1)))) -7.544000/-1.259000 946.913056
Best ETL : 3(5-1(10-1(4-1(30-1))))(6-2(13-1(10-1(30-1)))) -7.853000/-1.314000 673.156366
Total OLED score = 1966.390577
================================
======BestSofar OLED device=====
Best HTL : 2(10-1(12-1(17-1(21-1))))(4-2(6-1(6-1(31-1)))) -7.319000/-0.890000 346.321155
Best HOST : 1(5-1(13-1(17-1(20-1))))(6-2(6-1(5-1(22-1)))) -7.544000/-1.259000 946.913056
Best ETL : 3(5-1(10-1(4-1(30-1))))(6-2(13-1(10-1(30-1)))) -7.853000/-1.314000 673.156366
Total OLED score = 1966.390577
================================
***************************************
The 1-th Generation for ETL
successfully generate cArray
is Best Restart mode on ? 0
Current length of pNext List: 0
1
ptr1 and ptr2 => 2(15-1(9-1(4-1(28-1))))(7-2(10-1(16-1(28-1)))) 2(15-1(9-1(4-1(28-1))))(7-2(10-1(16-1(28-1))))
Applying genetic operator to 1-th pair
parent1 : 2(15-1(9-1(4-1(28-1))))(7-2(10-1(16-1(28-1))))
parent2 : 2(15-1(9-1(4-1(28-1))))(7-2(10-1(16-1(28-1))))
Get random number: 0.494394; Compared with crossover rate 0.900000
********Crossover and Mutation:**********
2(15-1(9-1(4-1(28-1))))(7-2(10-1(16-1(28-1))))
2(15-1(9-1(4-1(28-1))))(7-2(10-1(16-1(28-1))))
determine splice point: 4
parent1(crossover) : 2(15-1(9-1(4-1(28-1))))(7-2(10-1(16-1(28-1))))
parent2(crossover) : 2(15-1(9-1(4-1(28-1))))(7-2(10-1(16-1(28-1))))
Data exist !
Data exist !
ptr1 is under mutation
mutation layer: 0
new mutation ptr1 : 3(11-1(8-1(16-1(22-1))))(14-2(7-1(14-1(21-1))))
ptr2 is under mutation
mutation layer: 0
new mutation ptr2 : 3(11-1(14-1(7-1(26-1))))(17-2(13-1(5-1(32-1))))
save new molecules to the list
Done installation
finish 1st optimization by MM:
generating inpfile: m0001
successfully generate a mopac input
Done gen_node()
Done installation
finish 1st optimization by MM:
generating inpfile: m0002
successfully generate a mopac input
Done gen_node()
1
ptr1 and ptr2 => 1(13-1(8-1(11-1(30-1))))(18-2(16-1(4-1(24-1)))) 1(13-1(8-1(11-1(30-1))))(18-2(16-1(4-1(24-1))))
Applying genetic operator to 2-th pair
parent1 : 1(13-1(8-1(11-1(30-1))))(18-2(16-1(4-1(24-1))))
parent2 : 1(13-1(8-1(11-1(30-1))))(18-2(16-1(4-1(24-1))))
Get random number: 0.778148; Compared with crossover rate 0.900000
********Crossover and Mutation:**********
1(13-1(8-1(11-1(30-1))))(18-2(16-1(4-1(24-1))))
1(13-1(8-1(11-1(30-1))))(18-2(16-1(4-1(24-1))))
determine splice point: 1
parent1(crossover) : 1(13-1(8-1(11-1(30-1))))(18-2(16-1(4-1(24-1))))
parent2(crossover) : 1(13-1(8-1(11-1(30-1))))(18-2(16-1(4-1(24-1))))
Data exist !
Data exist !
ptr1 is under mutation
mutation layer: 2
new mutation ptr1 : 1(13-1(18-1(16-1(32-1))))(18-2(16-1(7-1(24-1))))
ptr2 is under mutation
mutation layer: 2
new mutation ptr2 : 1(13-1(7-1(10-1(32-1))))(18-2(16-1(10-1(30-1))))
save new molecules to the list
Done installation
finish 1st optimization by MM:
generating inpfile: m0003
successfully generate a mopac input
Done gen_node()
Done installation
finish 1st optimization by MM:
generating inpfile: m0004
successfully generate a mopac input
Done gen_node()
1
ptr1 and ptr2 => 3(7-1(15-1(4-1(19-1))))(18-2(8-1(12-1(22-1)))) 3(7-1(7-1(11-1(27-1))))(6-2(13-1(5-1(30-1))))
Applying genetic operator to 3-th pair
parent1 : 3(7-1(15-1(4-1(19-1))))(18-2(8-1(12-1(22-1))))
parent2 : 3(7-1(7-1(11-1(27-1))))(6-2(13-1(5-1(30-1))))
Get random number: 0.615472; Compared with crossover rate 0.900000
********Crossover and Mutation:**********
3(7-1(15-1(4-1(19-1))))(18-2(8-1(12-1(22-1))))
3(7-1(7-1(11-1(27-1))))(6-2(13-1(5-1(30-1))))
determine splice point: 3
parent1(crossover) : 3(7-1(15-1(11-1(27-1))))(18-2(8-1(5-1(30-1))))
parent2(crossover) : 3(7-1(7-1(4-1(19-1))))(6-2(13-1(12-1(22-1))))
find unique offsprings
ptr1 is under mutation
mutation layer: 1
new mutation ptr1 : 3(11-1(4-1(17-1(32-1))))(14-2(10-1(17-1(25-1))))
ptr2 is under mutation
mutation layer: 3
new mutation ptr2 : 3(7-1(7-1(14-1(26-1))))(6-2(13-1(16-1(27-1))))
save new molecules to the list
Done installation
finish 1st optimization by MM:
generating inpfile: m0005
successfully generate a mopac input
Done gen_node()
Done installation
finish 1st optimization by MM:
generating inpfile: m0006
successfully generate a mopac input
Done gen_node()
1
ptr1 and ptr2 => 3(7-1(7-1(11-1(27-1))))(6-2(13-1(5-1(30-1)))) 1(5-1(13-1(17-1(20-1))))(6-2(6-1(5-1(22-1))))
Applying genetic operator to 4-th pair
parent1 : 3(7-1(7-1(11-1(27-1))))(6-2(13-1(5-1(30-1))))
parent2 : 1(5-1(13-1(17-1(20-1))))(6-2(6-1(5-1(22-1))))
Get random number: 0.035253; Compared with crossover rate 0.900000
********Crossover and Mutation:**********
3(7-1(7-1(11-1(27-1))))(6-2(13-1(5-1(30-1))))
1(5-1(13-1(17-1(20-1))))(6-2(6-1(5-1(22-1))))
determine splice point: 1
parent1(crossover) : 3(5-1(13-1(17-1(20-1))))(6-2(6-1(5-1(22-1))))
parent2(crossover) : 1(7-1(7-1(11-1(27-1))))(6-2(13-1(5-1(30-1))))
find unique offsprings
ptr1 is under mutation
mutation layer: 0
new mutation ptr1 : 1(4-1(13-1(16-1(31-1))))(10-2(12-1(17-1(23-1))))
ptr2 is under mutation
mutation layer: 2
new mutation ptr2 : 1(7-1(15-1(14-1(28-1))))(6-2(14-1(6-1(19-1))))
save new molecules to the list
Done installation
finish 1st optimization by MM:
generating inpfile: m0007
successfully generate a mopac input
Done gen_node()
Done installation
finish 1st optimization by MM:
generating inpfile: m0008
successfully generate a mopac input
Done gen_node()
1
ptr1 and ptr2 => 3(7-1(15-1(4-1(19-1))))(18-2(8-1(12-1(22-1)))) 3(5-1(10-1(4-1(30-1))))(6-2(13-1(10-1(30-1))))
Applying genetic operator to 5-th pair
parent1 : 3(7-1(15-1(4-1(19-1))))(18-2(8-1(12-1(22-1))))
parent2 : 3(5-1(10-1(4-1(30-1))))(6-2(13-1(10-1(30-1))))
Get random number: 0.065382; Compared with crossover rate 0.900000
********Crossover and Mutation:**********
3(7-1(15-1(4-1(19-1))))(18-2(8-1(12-1(22-1))))
3(5-1(10-1(4-1(30-1))))(6-2(13-1(10-1(30-1))))
determine splice point: 3
parent1(crossover) : 3(7-1(15-1(4-1(30-1))))(18-2(8-1(10-1(30-1))))
parent2(crossover) : 3(5-1(10-1(4-1(19-1))))(6-2(13-1(12-1(22-1))))
find unique offsprings
ptr2 is under mutation
mutation layer: 3
new mutation ptr2 : 3(5-1(10-1(4-1(31-1))))(6-2(13-1(4-1(32-1))))
save new molecules to the list
Done installation
finish 1st optimization by MM:
generating inpfile: m0009
successfully generate a mopac input
Done gen_node()
Done installation
finish 1st optimization by MM:
generating inpfile: m0010
successfully generate a mopac input
Done gen_node()
****************************************
mopac cal
Generating SBATCH script for mopac jobs ...
Submitted batch job 1308411
mopac4 is done mopac3 is done mopac8 is done mopac9 is done mopac2 is done mopac6 is done mopac7 is done mopac5 is done mopac1 is done mopac10 is done Done with MOPAC calculation for this generation!
*******The 1-th individual in this generation*******
3(11-1(8-1(16-1(22-1))))(14-2(7-1(14-1(21-1))))
HOMO(ev) : -8.031000
LUMO(eV) : -1.551000
*******The 2-th individual in this generation*******
3(11-1(14-1(7-1(26-1))))(17-2(13-1(5-1(32-1))))
HOMO(ev) : -7.367000
LUMO(eV) : -1.365000
*******The 3-th individual in this generation*******
1(13-1(18-1(16-1(32-1))))(18-2(16-1(7-1(24-1))))
HOMO(ev) : -7.708000
LUMO(eV) : -1.422000
*******The 4-th individual in this generation*******
1(13-1(7-1(10-1(32-1))))(18-2(16-1(10-1(30-1))))
HOMO(ev) : -7.647000
LUMO(eV) : -1.405000
*******The 5-th individual in this generation*******
3(11-1(4-1(17-1(32-1))))(14-2(10-1(17-1(25-1))))
HOMO(ev) : -7.020000
LUMO(eV) : -1.535000
*******The 6-th individual in this generation*******
3(7-1(7-1(14-1(26-1))))(6-2(13-1(16-1(27-1))))
HOMO(ev) : -7.820000
LUMO(eV) : -1.405000
*******The 7-th individual in this generation*******
1(4-1(13-1(16-1(31-1))))(10-2(12-1(17-1(23-1))))
HOMO(ev) : -7.157000
LUMO(eV) : -1.350000
*******The 8-th individual in this generation*******
1(7-1(15-1(14-1(28-1))))(6-2(14-1(6-1(19-1))))
HOMO(ev) : -8.532000
LUMO(eV) : -1.543000
*******The 9-th individual in this generation*******
3(7-1(15-1(4-1(30-1))))(18-2(8-1(10-1(30-1))))
HOMO(ev) : -8.272000
LUMO(eV) : -1.680000
*******The 10-th individual in this generation*******
3(5-1(10-1(4-1(31-1))))(6-2(13-1(4-1(32-1))))
HOMO(ev) : -7.948000
LUMO(eV) : -1.298000
calculating ETL score ....
343.356632
calculating ETL score ....
161.271183
calculating ETL score ....
399.246983
calculating ETL score ....
366.090281
calculating ETL score ....
17.651061
calculating ETL score ....
516.817705
calculating ETL score ....
66.978197
calculating ETL score ....
406.897529
calculating ETL score ....
163.517551
calculating ETL score ....
767.054820
Sorting by ETL score...
3(5-1(10-1(4-1(31-1))))(6-2(13-1(4-1(32-1))))HTL = 192.513990 HOST = 679.640022 ETL = 767.054820
3(7-1(7-1(14-1(26-1))))(6-2(13-1(16-1(27-1))))HTL = 217.349874 HOST = 765.137288 ETL = 516.817705
1(7-1(15-1(14-1(28-1))))(6-2(14-1(6-1(19-1))))HTL = 0.315401 HOST = 28.574173 ETL = 406.897529
1(13-1(18-1(16-1(32-1))))(18-2(16-1(7-1(24-1))))HTL = 250.477091 HOST = 824.290717 ETL = 399.246983
1(13-1(7-1(10-1(32-1))))(18-2(16-1(10-1(30-1))))HTL = 273.865300 HOST = 858.871466 ETL = 366.090281
3(11-1(8-1(16-1(22-1))))(14-2(7-1(14-1(21-1))))HTL = 48.156299 HOST = 351.421824 ETL = 343.356632
3(7-1(15-1(4-1(30-1))))(18-2(8-1(10-1(30-1))))HTL = 3.941620 HOST = 87.936880 ETL = 163.517551
3(11-1(14-1(7-1(26-1))))(17-2(13-1(5-1(32-1))))HTL = 166.188871 HOST = 659.379525 ETL = 161.271183
1(4-1(13-1(16-1(31-1))))(10-2(12-1(17-1(23-1))))HTL = 47.473764 HOST = 349.729248 ETL = 66.978197
3(11-1(4-1(17-1(32-1))))(14-2(10-1(17-1(25-1))))HTL = 6.874443 HOST = 133.975276 ETL = 17.651061
AverageScore 320.888194 ; MaxScore 767.054820
run RWS
wheel 1 0.239041
wheel 2 0.400100
wheel 3 0.526903
wheel 4 0.651323
wheel 5 0.765409
wheel 6 0.872411
wheel 7 0.923369
wheel 8 0.973627
wheel 9 0.994499
wheel 10 1.000000
0.439919
0.830240
0.442352
0.619705
0.032740
0.048470
0.013129
0.041396
0.785377
0.201479
Done selection operation
***************************************
The 1-th Generation for HTL
successfully generate cArray
is Best Restart mode on ? 0
Current length of pNext List: 0
ptr1 and ptr2 => 2(15-1(13-1(11-1(21-1))))(6-2(8-1(12-1(31-1)))) 2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
Applying genetic operator to 1-th pair
parent1 : 2(15-1(13-1(11-1(21-1))))(6-2(8-1(12-1(31-1))))
parent2 : 2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
Get random number: 0.898870; Compared with crossover rate 0.900000
********Crossover and Mutation:**********
2(15-1(13-1(11-1(21-1))))(6-2(8-1(12-1(31-1))))
2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
determine splice point: 1
parent1(crossover) : 2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
parent2(crossover) : 2(15-1(13-1(11-1(21-1))))(6-2(8-1(12-1(31-1))))
Data exist !
Data exist !
ptr1 is under mutation
mutation layer: 2
new mutation ptr1 : 2(15-1(17-1(12-1(22-1))))(6-2(15-1(9-1(21-1))))
ptr2 is under mutation
mutation layer: 1
new mutation ptr2 : 2(7-1(8-1(6-1(26-1))))(14-2(5-1(7-1(29-1))))
save new molecules to the list
Done installation
finish 1st optimization by MM:
generating inpfile: m0001
successfully generate a mopac input
Done gen_node()
Done installation
finish 1st optimization by MM:
generating inpfile: m0002
successfully generate a mopac input
Done gen_node()
ptr1 and ptr2 => 2(15-1(13-1(11-1(21-1))))(6-2(8-1(12-1(31-1)))) 2(10-1(12-1(17-1(21-1))))(4-2(6-1(6-1(31-1))))
Applying genetic operator to 2-th pair
parent1 : 2(15-1(13-1(11-1(21-1))))(6-2(8-1(12-1(31-1))))
parent2 : 2(10-1(12-1(17-1(21-1))))(4-2(6-1(6-1(31-1))))
Get random number: 0.250686; Compared with crossover rate 0.900000
********Crossover and Mutation:**********
2(15-1(13-1(11-1(21-1))))(6-2(8-1(12-1(31-1))))
2(10-1(12-1(17-1(21-1))))(4-2(6-1(6-1(31-1))))
determine splice point: 3
parent1(crossover) : 2(15-1(13-1(17-1(21-1))))(6-2(8-1(6-1(31-1))))
parent2(crossover) : 2(10-1(12-1(11-1(21-1))))(4-2(6-1(12-1(31-1))))
find unique offsprings
ptr1 is under mutation
mutation layer: 3
new mutation ptr1 : 2(15-1(13-1(6-1(29-1))))(6-2(8-1(8-1(31-1))))
ptr2 is under mutation
mutation layer: 0
new mutation ptr2 : 1(15-1(16-1(12-1(19-1))))(9-2(18-1(13-1(25-1))))
save new molecules to the list
Done installation
finish 1st optimization by MM:
generating inpfile: m0003
successfully generate a mopac input
Done gen_node()
Done installation
finish 1st optimization by MM:
generating inpfile: m0004
successfully generate a mopac input
Done gen_node()
ptr1 and ptr2 => 2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1)))) 2(10-1(12-1(17-1(21-1))))(4-2(6-1(6-1(31-1))))
Applying genetic operator to 3-th pair
parent1 : 2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
parent2 : 2(10-1(12-1(17-1(21-1))))(4-2(6-1(6-1(31-1))))
Get random number: 0.937696; Compared with crossover rate 0.900000
*********Clone Parent********
Done installation
finish 1st optimization by MM:
generating inpfile: m0005
successfully generate a mopac input
Done gen_node()
prt2 is under mutation
mutation layer: 1
new mutation ptr2 : 2(17-1(5-1(9-1(31-1))))(5-2(12-1(8-1(31-1))))
Done installation
finish 1st optimization by MM:
generating inpfile: m0006
successfully generate a mopac input
Done gen_node()
ptr1 and ptr2 => 2(15-1(13-1(11-1(21-1))))(6-2(8-1(12-1(31-1)))) 2(10-1(12-1(17-1(21-1))))(4-2(6-1(6-1(31-1))))
Applying genetic operator to 4-th pair
parent1 : 2(15-1(13-1(11-1(21-1))))(6-2(8-1(12-1(31-1))))
parent2 : 2(10-1(12-1(17-1(21-1))))(4-2(6-1(6-1(31-1))))
Get random number: 0.209333; Compared with crossover rate 0.900000
********Crossover and Mutation:**********
2(15-1(13-1(11-1(21-1))))(6-2(8-1(12-1(31-1))))
2(10-1(12-1(17-1(21-1))))(4-2(6-1(6-1(31-1))))
determine splice point: 2
parent1(crossover) : 2(15-1(12-1(17-1(21-1))))(6-2(6-1(6-1(31-1))))
parent2(crossover) : 2(10-1(13-1(11-1(21-1))))(4-2(8-1(12-1(31-1))))
find unique offsprings
ptr1 is under mutation
mutation layer: 3
new mutation ptr1 : 2(15-1(12-1(12-1(25-1))))(6-2(6-1(9-1(22-1))))
ptr2 is under mutation
mutation layer: 3
new mutation ptr2 : 2(10-1(13-1(11-1(25-1))))(4-2(8-1(13-1(25-1))))
save new molecules to the list
Done installation
finish 1st optimization by MM:
generating inpfile: m0007
successfully generate a mopac input
Done gen_node()
Done installation
finish 1st optimization by MM:
generating inpfile: m0008
successfully generate a mopac input
Done gen_node()
ptr1 and ptr2 => 2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1)))) 2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
Applying genetic operator to 5-th pair
parent1 : 2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
parent2 : 2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
Get random number: 0.607734; Compared with crossover rate 0.900000
********Crossover and Mutation:**********
2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
determine splice point: 1
parent1(crossover) : 2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
parent2(crossover) : 2(14-1(10-1(12-1(26-1))))(11-2(6-1(9-1(23-1))))
Data exist !
Data exist !
ptr2 is under mutation
mutation layer: 3
new mutation ptr2 : 2(14-1(10-1(9-1(21-1))))(11-2(6-1(16-1(31-1))))
Data exist !
Data exist !
newcode 1 is already in the list
mutation layer: 1
new mutation ptr1 : 2(17-1(5-1(4-1(24-1))))(9-2(8-1(15-1(19-1))))
save new molecules to the list
Done installation
finish 1st optimization by MM:
generating inpfile: m0009
successfully generate a mopac input
Done gen_node()
Done installation
finish 1st optimization by MM:
generating inpfile: m0010
successfully generate a mopac input
Done gen_node()
****************************************
mopac cal
Generating SBATCH script for mopac jobs ...
Submitted batch job 1308433