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training.out
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rm -f mod/*.mod training.x lookAtBounds.x testEnergyAndOrForces.x
ifort src/training.f90 -O2 -qopenmp -module mod -traceback -L/opt/apps/software/numlib/ScaLAPACK/2.1.0-gompi-2021b-fb/lib -lscalapack -lmkl_intel_thread -lmkl_core -liomp5 -lmkl_intel_lp64 \
obj/pes.o obj/BrClH2.o obj/BrClH2-derivatives.o -o training.x
ifort src/lookAtBounds.f90 -O2 -qopenmp -module mod -traceback -L/opt/apps/software/numlib/ScaLAPACK/2.1.0-gompi-2021b-fb/lib -lscalapack -lmkl_intel_thread -lmkl_core -liomp5 -lmkl_intel_lp64 \
obj/pes.o obj/BrClH2.o obj/BrClH2-derivatives.o -o lookAtBounds.x
ifort src/testEnergyAndOrForces.f90 -O2 -qopenmp -module mod -traceback -L/opt/apps/software/numlib/ScaLAPACK/2.1.0-gompi-2021b-fb/lib -lscalapack -lmkl_intel_thread -lmkl_core -liomp5 -lmkl_intel_lp64 \
obj/pes.o obj/BrClH2.o obj/BrClH2-derivatives.o -o testEnergyAndOrForces.x
Percentage loaded: 4.999332 %
Percentage loaded: 9.998665 %
Percentage loaded: 14.99800 %
Percentage loaded: 19.99733 %
Percentage loaded: 24.99666 %
Percentage loaded: 29.99599 %
Percentage loaded: 34.99533 %
Percentage loaded: 39.99466 %
Percentage loaded: 44.99399 %
Percentage loaded: 49.99332 %
Percentage loaded: 54.99266 %
Percentage loaded: 59.99199 %
Percentage loaded: 64.99133 %
Percentage loaded: 69.99065 %
Percentage loaded: 74.98999 %
Percentage loaded: 79.98932 %
Percentage loaded: 84.98866 %
Percentage loaded: 89.98798 %
Percentage loaded: 94.98732 %
Percentage loaded: 99.98665 %
We see that nfits is: 3
We see that nl(0,ii) is: 7
We see that nw is: 2379 ...
We're initializing the weights from random numbers!
Iteration: 0 Time: 120019.604
Percentage loaded: 4.999332 %
Percentage loaded: 9.998665 %
Percentage loaded: 14.99800 %
Percentage loaded: 19.99733 %
Percentage loaded: 24.99666 %
Percentage loaded: 29.99599 %
Percentage loaded: 34.99533 %
Percentage loaded: 39.99466 %
Percentage loaded: 44.99399 %
Percentage loaded: 49.99332 %
Percentage loaded: 54.99266 %
Percentage loaded: 59.99199 %
Percentage loaded: 64.99133 %
Percentage loaded: 69.99065 %
Percentage loaded: 74.98999 %
Percentage loaded: 79.98932 %
Percentage loaded: 84.98866 %
Percentage loaded: 89.98798 %
Percentage loaded: 94.98732 %
Percentage loaded: 99.98665 %
We see that nfits is: 3
We see that nl(0,ii) is: 7
We see that nw is: 2379 ...
We're initializing the weights from random numbers!
Iteration: 1 Time: 120020.087
MAE: 1.61132624075901 over 11236 points
RMSE: 1.67230508221514 over 11236 points
VALIDATION MAE: 1.59972698224869 over 3746 points
VALIDATION RMSE: 1.66357224769600 over 3746 points
LM step start Time: 120022.509
LM step has ... been accepted! Time: 120022.682
Iteration: 2 Time: 120022.699
MAE: 1.61894719689637 over 11236 points
RMSE: 1.67880416815344 over 11236 points
VALIDATION MAE: 1.60866375852222 over 3746 points
VALIDATION RMSE: 1.67124199561661 over 3746 points
LM step start Time: 120025.011
LM step has NOT been accepted! Time: 120025.160
Iteration: 3 Time: 120025.303
MAE: 1.61514518869790 over 11236 points
RMSE: 1.67509122340189 over 11236 points
VALIDATION MAE: 1.60459357260711 over 3746 points
VALIDATION RMSE: 1.66725203721992 over 3746 points
LM step start Time: 120027.617
LM step has NOT been accepted! Time: 120027.754
Iteration: 4 Time: 120027.896
MAE: 1.60625802719833 over 11236 points
RMSE: 1.66708963080247 over 11236 points
VALIDATION MAE: 1.59481128634711 over 3746 points
VALIDATION RMSE: 1.65844459198865 over 3746 points
LM step start Time: 120030.054
LM step has ... been accepted! Time: 120030.194
Iteration: 5 Time: 120030.210
MAE: 1.60377074292787 over 11236 points
RMSE: 1.66450324705754 over 11236 points
VALIDATION MAE: 1.59245710752667 over 3746 points
VALIDATION RMSE: 1.65595248218327 over 3746 points
LM step start Time: 120032.366
LM step has ... been accepted! Time: 120032.518
Iteration: 6 Time: 120032.810
MAE: 1.55954475579406 over 11236 points
RMSE: 1.61977922831598 over 11236 points
VALIDATION MAE: 1.54838210622718 over 3746 points
VALIDATION RMSE: 1.61106221937680 over 3746 points
LM step start Time: 120034.971
LM step has ... been accepted! Time: 120035.108
Iteration: 7 Time: 120035.123
MAE: 1.48144493116471 over 11236 points
RMSE: 1.54414001481583 over 11236 points
VALIDATION MAE: 1.47168836090598 over 3746 points
VALIDATION RMSE: 1.53635968662015 over 3746 points
LM step start Time: 120037.336
LM step has ... been accepted! Time: 120037.487
Iteration: 8 Time: 120037.502
MAE: 1.17580591236128 over 11236 points
RMSE: 1.25324388194626 over 11236 points
VALIDATION MAE: 1.16666826569540 over 3746 points
VALIDATION RMSE: 1.24435933397817 over 3746 points
LM step start Time: 120040.902
LM step has ... been accepted! Time: 120041.076
Iteration: 9 Time: 120041.093
MAE: 1.08154717205228 over 11236 points
RMSE: 1.18512513214064 over 11236 points
VALIDATION MAE: 1.08257774615618 over 3746 points
VALIDATION RMSE: 1.18542249411246 over 3746 points
LM step start Time: 120044.414
LM step has ... been accepted! Time: 120044.624
Iteration: 10 Time: 120044.639
MAE: 1.44605796243292 over 11236 points
RMSE: 1.96303703857179 over 11236 points
VALIDATION MAE: 1.46957297836332 over 3746 points
VALIDATION RMSE: 1.97468572666658 over 3746 points
LM step start Time: 120046.919
LM step has NOT been accepted! Time: 120047.067
Iteration: 11 Time: 120047.467
MAE: 1.13798612910800 over 11236 points
RMSE: 1.22386284852528 over 11236 points
VALIDATION MAE: 1.13094238095050 over 3746 points
VALIDATION RMSE: 1.21756732748175 over 3746 points
LM step start Time: 120049.790
LM step has NOT been accepted! Time: 120049.936
Iteration: 12 Time: 120050.098
MAE: 0.559552684947085 over 11236 points
RMSE: 0.741288136203332 over 11236 points
VALIDATION MAE: 0.553447007686070 over 3746 points
VALIDATION RMSE: 0.732368532854799 over 3746 points
LM step start Time: 120052.408
LM step has ... been accepted! Time: 120052.564
Iteration: 13 Time: 120052.579
MAE: 0.634437469709440 over 11236 points
RMSE: 0.831512952695808 over 11236 points
VALIDATION MAE: 0.629400143332313 over 3746 points
VALIDATION RMSE: 0.822452625282291 over 3746 points
LM step start Time: 120054.888
LM step has NOT been accepted! Time: 120055.034
Iteration: 14 Time: 120055.195
MAE: 0.940669984616602 over 11236 points
RMSE: 1.02580479035472 over 11236 points
VALIDATION MAE: 0.928535457092558 over 3746 points
VALIDATION RMSE: 1.01561168959212 over 3746 points
LM step start Time: 120057.507
LM step has NOT been accepted! Time: 120057.663
Iteration: 15 Time: 120057.832
MAE: 0.518562032181479 over 11236 points
RMSE: 0.704638936234567 over 11236 points
VALIDATION MAE: 0.513705679450138 over 3746 points
VALIDATION RMSE: 0.698113271972485 over 3746 points
LM step start Time: 120100.141
LM step has ... been accepted! Time: 120100.305
Iteration: 16 Time: 120100.573
MAE: 0.629828374754747 over 11236 points
RMSE: 0.776265930316566 over 11236 points
VALIDATION MAE: 0.625553947480147 over 3746 points
VALIDATION RMSE: 0.769396077368284 over 3746 points
LM step start Time: 120102.921
LM step has NOT been accepted! Time: 120103.082
Iteration: 17 Time: 120103.256
MAE: 0.490515817807652 over 11236 points
RMSE: 0.686592788168102 over 11236 points
VALIDATION MAE: 0.486289134421821 over 3746 points
VALIDATION RMSE: 0.681140436344438 over 3746 points
LM step start Time: 120105.616
LM step has ... been accepted! Time: 120105.788
Iteration: 18 Time: 120105.815
MAE: 0.460494526914530 over 11236 points
RMSE: 0.669855379459498 over 11236 points
VALIDATION MAE: 0.458555001139057 over 3746 points
VALIDATION RMSE: 0.665959493599091 over 3746 points
LM step start Time: 120108.263
LM step has ... been accepted! Time: 120108.441
Iteration: 19 Time: 120108.479
MAE: 0.380505300350654 over 11236 points
RMSE: 0.613896733156374 over 11236 points
VALIDATION MAE: 0.379191944699603 over 3746 points
VALIDATION RMSE: 0.609638550404445 over 3746 points
LM step start Time: 120110.878
LM step has ... been accepted! Time: 120111.036
Iteration: 20 Time: 120111.051
MAE: 0.977922719080348 over 11236 points
RMSE: 1.07900002608590 over 11236 points
VALIDATION MAE: 0.957794198891439 over 3746 points
VALIDATION RMSE: 1.05714891752164 over 3746 points
LM step start Time: 120113.372
LM step has NOT been accepted! Time: 120113.519
Iteration: 21 Time: 120120.912
MAE: 0.417106132518822 over 11236 points
RMSE: 0.584388773118851 over 11236 points
VALIDATION MAE: 0.409440785179371 over 3746 points
VALIDATION RMSE: 0.573317497139540 over 3746 points
LM step start Time: 120123.185
LM step has ... been accepted! Time: 120123.332
Iteration: 22 Time: 120123.347
MAE: 1.94815351335254 over 11236 points
RMSE: 2.03508329730584 over 11236 points
VALIDATION MAE: 1.93248381949289 over 3746 points
VALIDATION RMSE: 2.02261502058951 over 3746 points
LM step start Time: 120125.569
LM step has NOT been accepted! Time: 120125.724
Iteration: 23 Time: 120125.894
MAE: 0.354539464723701 over 11236 points
RMSE: 0.532905157067867 over 11236 points
VALIDATION MAE: 0.344480627277607 over 3746 points
VALIDATION RMSE: 0.519070159127336 over 3746 points
LM step start Time: 120128.171
LM step has ... been accepted! Time: 120128.346
Iteration: 24 Time: 120128.376
MAE: 0.514237301592873 over 11236 points
RMSE: 0.662528145625191 over 11236 points
VALIDATION MAE: 0.494376539074457 over 3746 points
VALIDATION RMSE: 0.636209331166170 over 3746 points
LM step start Time: 120130.782
LM step has NOT been accepted! Time: 120130.978
Iteration: 25 Time: 120131.186
MAE: 0.332828459705652 over 11236 points
RMSE: 0.508364117696193 over 11236 points
VALIDATION MAE: 0.327465191524621 over 3746 points
VALIDATION RMSE: 0.499370202883320 over 3746 points
LM step start Time: 120133.776
LM step has ... been accepted! Time: 120133.972
Iteration: 26 Time: 120134.340
MAE: 0.400300318517355 over 11236 points
RMSE: 0.541723732449964 over 11236 points
VALIDATION MAE: 0.391421474092873 over 3746 points
VALIDATION RMSE: 0.527081863476595 over 3746 points
LM step start Time: 120136.540
LM step has NOT been accepted! Time: 120136.700
Iteration: 27 Time: 120136.863
MAE: 0.340636542786968 over 11236 points
RMSE: 0.514393166328431 over 11236 points
VALIDATION MAE: 0.332868053775045 over 3746 points
VALIDATION RMSE: 0.502257930541871 over 3746 points
LM step start Time: 120139.115
LM step has NOT been accepted! Time: 120139.284
Iteration: 28 Time: 120139.469
MAE: 0.337130215694528 over 11236 points
RMSE: 0.511254298165690 over 11236 points
VALIDATION MAE: 0.329390088892554 over 3746 points
VALIDATION RMSE: 0.499640615698378 over 3746 points
LM step start Time: 120141.827
LM step has NOT been accepted! Time: 120142.022
Iteration: 29 Time: 120142.218
MAE: 0.342120742544614 over 11236 points
RMSE: 0.520263469343493 over 11236 points
VALIDATION MAE: 0.335287159480888 over 3746 points
VALIDATION RMSE: 0.509980906531095 over 3746 points
LM step start Time: 120144.795
LM step has NOT been accepted! Time: 120145.009
Iteration: 30 Time: 120145.159
MAE: 0.334157689772072 over 11236 points
RMSE: 0.511644812068209 over 11236 points
VALIDATION MAE: 0.328262968846977 over 3746 points
VALIDATION RMSE: 0.501685571837976 over 3746 points
LM step start Time: 120147.359
LM step has NOT been accepted! Time: 120147.505
Iteration: 31 Time: 120147.932
MAE: 0.330806725179818 over 11236 points
RMSE: 0.505047109895801 over 11236 points
VALIDATION MAE: 0.324307177365175 over 3746 points
VALIDATION RMSE: 0.494408579976852 over 3746 points
LM step start Time: 120150.264
LM step has ... been accepted! Time: 120150.434
Iteration: 32 Time: 120150.465
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735854 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120152.848
LM step has NOT been accepted! Time: 120152.906
Iteration: 33 Time: 120152.966
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735853 over 3746 points
VALIDATION RMSE: 0.496488297229804 over 3746 points
LM step start Time: 120155.322
LM step has NOT been accepted! Time: 120155.388
Iteration: 34 Time: 120155.462
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735853 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120157.957
LM step has NOT been accepted! Time: 120158.059
Iteration: 35 Time: 120158.170
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735854 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120201.387
LM step has NOT been accepted! Time: 120201.493
Iteration: 36 Time: 120207.583
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735853 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120210.091
LM step has NOT been accepted! Time: 120210.145
Iteration: 37 Time: 120210.203
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735853 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120212.526
LM step has NOT been accepted! Time: 120212.582
Iteration: 38 Time: 120212.644
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735852 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120214.967
LM step has NOT been accepted! Time: 120215.019
Iteration: 39 Time: 120215.078
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735851 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120217.387
LM step has NOT been accepted! Time: 120217.440
Iteration: 40 Time: 120217.501
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735853 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120219.836
LM step has NOT been accepted! Time: 120219.889
Iteration: 41 Time: 120220.222
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735852 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120222.531
LM step has NOT been accepted! Time: 120222.583
Iteration: 42 Time: 120222.642
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735852 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120224.950
LM step has NOT been accepted! Time: 120225.003
Iteration: 43 Time: 120225.062
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735853 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120227.368
LM step has NOT been accepted! Time: 120227.421
Iteration: 44 Time: 120227.480
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735853 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120229.726
LM step has NOT been accepted! Time: 120229.779
Iteration: 45 Time: 120229.837
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735853 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120232.036
LM step has NOT been accepted! Time: 120232.088
Iteration: 46 Time: 120232.414
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735853 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120234.615
LM step has NOT been accepted! Time: 120234.667
Iteration: 47 Time: 120234.725
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735852 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120236.926
LM step has NOT been accepted! Time: 120236.979
Iteration: 48 Time: 120237.340
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735853 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120239.572
LM step has NOT been accepted! Time: 120239.625
Iteration: 49 Time: 120239.683
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735852 over 3746 points
VALIDATION RMSE: 0.496488297229804 over 3746 points
LM step start Time: 120241.880
LM step has NOT been accepted! Time: 120241.932
Iteration: 50 Time: 120241.990
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735853 over 3746 points
VALIDATION RMSE: 0.496488297229804 over 3746 points
LM step start Time: 120244.432
LM step has NOT been accepted! Time: 120244.512
Iteration: 51 Time: 120244.900
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735851 over 3746 points
VALIDATION RMSE: 0.496488297229804 over 3746 points
LM step start Time: 120247.201
LM step has NOT been accepted! Time: 120247.253
Iteration: 52 Time: 120247.311
MAE: 0.331339786768023 over 11236 points
RMSE: 0.506593846352713 over 11236 points
VALIDATION MAE: 0.325490394735852 over 3746 points
VALIDATION RMSE: 0.496488297229805 over 3746 points
LM step start Time: 120249.599
LM step has NOT been accepted! Time: 120249.651
Iteration: 53 Time: 120249.710