Enter a model name: === Verification check vc-memory-leak start (2022-11-29 20:32:22) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 Supported species : Br Cl Cs F I K Li Na Rb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Br (Configuration in file "config-F-Br.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3000.9728862162488 Forces: 1 -9.31988617e+01 -8.97630961e+01 -1.09350233e+02 2 -1.62537206e+01 3.41479882e+01 -1.43656368e+02 3 -1.83340506e+01 -1.39874907e+02 3.81395415e+01 4 -1.22305092e+02 4.77522993e+01 3.36450186e+01 5 7.16258641e+01 -1.31237139e+02 -9.18964834e+01 6 7.73526951e+01 4.38013820e+00 -1.02310752e+02 7 9.41109436e+01 -1.69969150e+02 -1.03614201e+02 8 -1.00660341e+01 -3.93411389e+01 -6.52427394e+01 9 -1.12129058e+02 -2.95709090e+01 -1.62494640e+02 10 -2.64514126e+01 1.81746233e+02 -1.58108154e+02 11 -7.83065931e+01 -6.78352181e+01 5.04810967e+01 12 -1.28829919e+02 1.16078251e+02 4.31417136e+01 13 1.78403279e+01 -7.26875534e+01 -2.47022691e+02 14 9.69546757e+01 1.14706726e+02 -1.01245633e+02 15 2.25187078e+02 -6.03421766e+01 3.34355768e+00 16 1.92536263e+01 2.20853672e+02 5.53481447e+01 17 -1.10047351e+02 -7.84782084e+01 -9.76587128e+00 18 -6.75887165e+01 3.08829717e+00 4.14180353e+01 19 1.38802453e+01 -1.14027107e+02 8.47875562e+01 20 -8.44879414e+01 2.42228845e+01 8.50886253e+01 21 -3.85513182e+01 -1.58209569e+02 5.58842522e+01 22 1.99309128e+02 6.75798795e+01 7.65208901e+01 23 7.05424241e+01 -4.63606134e+01 9.64190874e+01 24 1.02073557e+01 -1.11554200e+00 1.18413730e+02 25 -1.46179929e+02 -4.84262437e+01 -6.64609547e+01 26 -3.06798515e+01 1.74998923e+02 -4.09395262e+01 27 3.34036794e+01 -1.13928654e+02 1.56846963e+02 28 -1.57713947e+02 1.48537395e+02 9.68914018e+01 29 -1.27938039e+01 -2.37091182e+00 6.35052526e+01 30 1.24368571e+02 1.26186768e+02 2.77240580e+01 31 1.42105186e+02 -2.48526432e+01 1.29551650e+02 32 5.77757996e+01 1.24111326e+02 1.44957672e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Br (Configuration in file "config-T-Br.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3000.9728862162488 Forces: 1 -9.31988617e+01 -8.97630961e+01 -1.09350233e+02 2 -1.62537206e+01 3.41479882e+01 -1.43656368e+02 3 -1.83340506e+01 -1.39874907e+02 3.81395415e+01 4 -1.22305092e+02 4.77522993e+01 3.36450186e+01 5 7.16258641e+01 -1.31237139e+02 -9.18964834e+01 6 7.73526951e+01 4.38013820e+00 -1.02310752e+02 7 9.41109436e+01 -1.69969150e+02 -1.03614201e+02 8 -1.00660341e+01 -3.93411389e+01 -6.52427394e+01 9 -1.12129058e+02 -2.95709090e+01 -1.62494640e+02 10 -2.64514126e+01 1.81746233e+02 -1.58108154e+02 11 -7.83065931e+01 -6.78352181e+01 5.04810967e+01 12 -1.28829919e+02 1.16078251e+02 4.31417136e+01 13 1.78403279e+01 -7.26875534e+01 -2.47022691e+02 14 9.69546757e+01 1.14706726e+02 -1.01245633e+02 15 2.25187078e+02 -6.03421766e+01 3.34355768e+00 16 1.92536263e+01 2.20853672e+02 5.53481447e+01 17 -1.10047351e+02 -7.84782084e+01 -9.76587128e+00 18 -6.75887165e+01 3.08829717e+00 4.14180353e+01 19 1.38802453e+01 -1.14027107e+02 8.47875562e+01 20 -8.44879414e+01 2.42228845e+01 8.50886253e+01 21 -3.85513182e+01 -1.58209569e+02 5.58842522e+01 22 1.99309128e+02 6.75798795e+01 7.65208901e+01 23 7.05424241e+01 -4.63606134e+01 9.64190874e+01 24 1.02073557e+01 -1.11554200e+00 1.18413730e+02 25 -1.46179929e+02 -4.84262437e+01 -6.64609547e+01 26 -3.06798515e+01 1.74998923e+02 -4.09395262e+01 27 3.34036794e+01 -1.13928654e+02 1.56846963e+02 28 -1.57713947e+02 1.48537395e+02 9.68914018e+01 29 -1.27938039e+01 -2.37091182e+00 6.35052526e+01 30 1.24368571e+02 1.26186768e+02 2.77240580e+01 31 1.42105186e+02 -2.48526432e+01 1.29551650e+02 32 5.77757996e+01 1.24111326e+02 1.44957672e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cl (Configuration in file "config-F-Cl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1568.4985606644827 Forces: 1 -4.86342572e+01 -6.77942646e+01 -6.55595739e+01 2 -2.03543297e+01 1.32233185e+01 -9.05179078e+01 3 -1.49561914e+01 -1.01897935e+02 1.73075386e+01 4 -7.00514439e+01 2.19528918e+01 3.52240303e+01 5 2.25418597e+01 -5.83980557e+01 -6.98237463e+01 6 5.58522008e+01 9.15727683e+00 -4.63157154e+01 7 4.46438763e+01 -5.33691136e+01 -1.10722559e+00 8 5.58557244e+01 -1.49634054e+01 -2.73527033e+01 9 -4.32098418e+01 4.91109970e+00 -5.82341784e+01 10 -2.12695717e+00 4.16637546e+01 -4.21759326e+01 11 -3.78802946e+01 3.14205018e+01 -3.18259813e+01 12 -6.01281273e+01 6.10302779e+01 -3.18752841e+01 13 8.02988349e+00 1.10380435e+01 -1.03023074e+02 14 4.82693922e+01 3.83790640e+01 -5.74588760e+01 15 8.79899613e+01 -3.52626623e+01 9.89613000e+00 16 -1.61049452e+01 1.07597326e+02 -4.10093518e+00 17 -5.36556190e+01 -4.19050080e+01 2.79552949e+00 18 -5.37030499e+01 -2.00859446e+01 2.52786863e+01 19 1.98911645e+00 -7.01503596e+01 5.92152199e+01 20 -7.56192057e+01 -8.93681837e+00 5.18126935e+01 21 1.29888292e+01 -9.25819066e+01 2.88504082e+01 22 8.63181395e+01 -8.80769858e-01 -7.45081314e+00 23 2.95002088e+01 -3.73162920e+01 3.40506012e+01 24 3.06759356e+01 -6.37856425e+01 7.96163265e+01 25 -9.93232348e+01 -2.06979220e+01 3.12200981e+01 26 1.35468342e+01 1.00573352e+02 1.87803890e+01 27 -4.27896916e+01 3.78777640e+01 7.49273736e+01 28 -2.56897133e+01 3.47139520e+01 3.13496265e+01 29 2.53140150e+01 2.78595499e+01 -7.65231453e+00 30 6.19513102e+01 5.07838949e+01 1.91696047e+01 31 7.26203542e+01 1.33867250e+01 7.11795802e+01 32 6.13926135e+00 8.24573079e+01 5.38004255e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cl (Configuration in file "config-T-Cl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1568.4985606644827 Forces: 1 -4.86342572e+01 -6.77942646e+01 -6.55595739e+01 2 -2.03543297e+01 1.32233185e+01 -9.05179078e+01 3 -1.49561914e+01 -1.01897935e+02 1.73075386e+01 4 -7.00514439e+01 2.19528918e+01 3.52240303e+01 5 2.25418597e+01 -5.83980557e+01 -6.98237463e+01 6 5.58522008e+01 9.15727683e+00 -4.63157154e+01 7 4.46438763e+01 -5.33691136e+01 -1.10722559e+00 8 5.58557244e+01 -1.49634054e+01 -2.73527033e+01 9 -4.32098418e+01 4.91109970e+00 -5.82341784e+01 10 -2.12695717e+00 4.16637546e+01 -4.21759326e+01 11 -3.78802946e+01 3.14205018e+01 -3.18259813e+01 12 -6.01281273e+01 6.10302779e+01 -3.18752841e+01 13 8.02988349e+00 1.10380435e+01 -1.03023074e+02 14 4.82693922e+01 3.83790640e+01 -5.74588760e+01 15 8.79899613e+01 -3.52626623e+01 9.89613000e+00 16 -1.61049452e+01 1.07597326e+02 -4.10093518e+00 17 -5.36556190e+01 -4.19050080e+01 2.79552949e+00 18 -5.37030499e+01 -2.00859446e+01 2.52786863e+01 19 1.98911645e+00 -7.01503596e+01 5.92152199e+01 20 -7.56192057e+01 -8.93681837e+00 5.18126935e+01 21 1.29888292e+01 -9.25819066e+01 2.88504082e+01 22 8.63181395e+01 -8.80769858e-01 -7.45081314e+00 23 2.95002088e+01 -3.73162920e+01 3.40506012e+01 24 3.06759356e+01 -6.37856425e+01 7.96163265e+01 25 -9.93232348e+01 -2.06979220e+01 3.12200981e+01 26 1.35468342e+01 1.00573352e+02 1.87803890e+01 27 -4.27896916e+01 3.78777640e+01 7.49273736e+01 28 -2.56897133e+01 3.47139520e+01 3.13496265e+01 29 2.53140150e+01 2.78595499e+01 -7.65231453e+00 30 6.19513102e+01 5.07838949e+01 1.91696047e+01 31 7.26203542e+01 1.33867250e+01 7.11795802e+01 32 6.13926135e+00 8.24573079e+01 5.38004255e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cs (Configuration in file "config-F-Cs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 12072.05837957714 Forces: 1 -5.76226635e+02 -5.69515572e+02 -4.34165005e+02 2 3.40885913e+02 2.93826930e+02 -1.25351855e+03 3 1.42986570e+02 -1.11581094e+03 2.44930820e+02 4 -1.03575067e+03 -2.80938235e+02 5.24595810e+02 5 -4.64377169e+02 -4.76680618e+02 -8.14420571e+02 6 8.06452865e+02 9.45341515e+02 -9.65104888e+02 7 4.20130286e+02 -1.04789892e+03 1.12812732e+03 8 6.76831080e+02 2.67351513e+02 -6.57237137e+02 9 -5.90076735e+02 -1.37796718e+02 -1.07351740e+03 10 1.23330144e+02 4.77677640e+02 -4.50493281e+02 11 1.50278589e+02 4.05668097e+02 2.56145196e+02 12 -4.83830209e+02 7.95817678e+02 4.76139231e+02 13 7.86409861e+01 -6.68323128e+02 -8.71701645e+02 14 1.24197764e+03 5.77912583e+02 -1.11839336e+03 15 5.36769908e+02 -3.37741535e+02 -1.66305366e+02 16 -1.06384995e+03 6.43634524e+02 8.88989350e+02 17 -4.16006738e+02 -3.02477840e+02 1.39548547e+02 18 -8.36227169e+02 1.80483741e+02 3.76505939e+02 19 -6.84808626e+01 -5.19426186e+02 5.82763950e+02 20 -4.94680637e+02 -2.88235540e+02 5.49762124e+02 21 3.54829237e+02 -1.11869753e+03 -3.77457521e+01 22 1.13183527e+03 -4.86400244e+02 -6.03399242e+02 23 3.64017799e+02 -5.02803350e+02 4.46031922e+02 24 -3.13814193e+02 -1.04572640e+03 1.72582195e+03 25 -4.22871536e+02 -2.66336155e+02 -4.72158566e+02 26 -4.47854997e+02 6.12643757e+02 -4.63238274e+02 27 -2.55382356e+02 -2.15743844e+02 8.25198371e+02 28 -4.85026620e+02 7.19761806e+02 4.50871601e+02 29 -5.73583520e+02 1.03890174e+03 -1.29743501e+03 30 4.32171629e+02 6.23200018e+02 2.90974818e+02 31 1.14054823e+03 8.53508090e+02 9.70868632e+02 32 5.86353838e+02 9.44823119e+02 8.01558465e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cs (Configuration in file "config-T-Cs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 12072.05837957714 Forces: 1 -5.76226635e+02 -5.69515572e+02 -4.34165005e+02 2 3.40885913e+02 2.93826930e+02 -1.25351855e+03 3 1.42986570e+02 -1.11581094e+03 2.44930820e+02 4 -1.03575067e+03 -2.80938235e+02 5.24595810e+02 5 -4.64377169e+02 -4.76680618e+02 -8.14420571e+02 6 8.06452865e+02 9.45341515e+02 -9.65104888e+02 7 4.20130286e+02 -1.04789892e+03 1.12812732e+03 8 6.76831080e+02 2.67351513e+02 -6.57237137e+02 9 -5.90076735e+02 -1.37796718e+02 -1.07351740e+03 10 1.23330144e+02 4.77677640e+02 -4.50493281e+02 11 1.50278589e+02 4.05668097e+02 2.56145196e+02 12 -4.83830209e+02 7.95817678e+02 4.76139231e+02 13 7.86409861e+01 -6.68323128e+02 -8.71701645e+02 14 1.24197764e+03 5.77912583e+02 -1.11839336e+03 15 5.36769908e+02 -3.37741535e+02 -1.66305366e+02 16 -1.06384995e+03 6.43634524e+02 8.88989350e+02 17 -4.16006738e+02 -3.02477840e+02 1.39548547e+02 18 -8.36227169e+02 1.80483741e+02 3.76505939e+02 19 -6.84808626e+01 -5.19426186e+02 5.82763950e+02 20 -4.94680637e+02 -2.88235540e+02 5.49762124e+02 21 3.54829237e+02 -1.11869753e+03 -3.77457521e+01 22 1.13183527e+03 -4.86400244e+02 -6.03399242e+02 23 3.64017799e+02 -5.02803350e+02 4.46031922e+02 24 -3.13814193e+02 -1.04572640e+03 1.72582195e+03 25 -4.22871536e+02 -2.66336155e+02 -4.72158566e+02 26 -4.47854997e+02 6.12643757e+02 -4.63238274e+02 27 -2.55382356e+02 -2.15743844e+02 8.25198371e+02 28 -4.85026620e+02 7.19761806e+02 4.50871601e+02 29 -5.73583520e+02 1.03890174e+03 -1.29743501e+03 30 4.32171629e+02 6.23200018e+02 2.90974818e+02 31 1.14054823e+03 8.53508090e+02 9.70868632e+02 32 5.86353838e+02 9.44823119e+02 8.01558465e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = F (Configuration in file "config-F-F.xyz") ----------------------------------------------------------------------------------------------------- Energy = 258.9088496309356 Forces: 1 -1.02051157e+01 -9.89948858e+00 -1.18484210e+01 2 -5.71102009e+00 -1.77605543e+00 -2.16179735e+01 3 1.56958243e-01 -1.96004844e+01 7.12310061e+00 4 -1.50867148e+01 2.82905739e+00 3.54592484e+00 5 -1.38997637e+00 -1.78817371e+01 -1.37634496e+01 6 1.50214764e+01 -7.33850794e-02 -2.09428481e+01 7 1.92770990e+01 -1.50710245e+01 1.76496144e+00 8 -4.83415730e+00 -1.01394663e+01 3.48128484e+00 9 -5.86202432e+00 1.23247416e+00 -7.20528905e+00 10 -2.66666936e+00 9.23861789e+00 -8.00776081e+00 11 -1.36565312e+01 6.17339170e+00 -7.58551440e-01 12 -1.04898316e+01 1.14624622e+01 -7.76716890e+00 13 1.65708386e-01 1.32087397e+01 -2.09605434e+01 14 4.14524572e+00 4.89541537e+00 -3.98146820e+00 15 1.89005097e+01 1.81350990e+01 -3.61171875e+00 16 6.06328085e+00 1.48417082e+01 -7.06912106e+00 17 -7.93191910e+00 -8.47338785e+00 -5.64525227e-01 18 -1.47524617e+01 -4.68120485e+00 -3.21734908e+00 19 -3.57437089e+00 -1.58270335e+01 1.32388004e+01 20 -1.14300418e+01 3.94484931e+00 1.05653750e+01 21 4.46792333e+00 -2.17313117e+01 -5.14152268e+00 22 1.98702622e+01 -3.63733042e+00 1.57505051e+01 23 8.06525434e+00 -4.85478927e+00 5.67881710e+00 24 1.03107766e+01 5.39493255e+00 2.23114626e+01 25 -1.40175434e+01 -6.70490667e+00 4.29116614e+00 26 -1.87710556e+00 1.77746111e+01 7.73170819e-02 27 -9.18612483e-01 -6.71500662e+00 1.65980472e+01 28 -1.27310324e+01 1.14356855e+01 8.61113203e+00 29 5.49261256e+00 9.07266837e+00 6.47441866e+00 30 9.73246218e+00 9.32517510e+00 -2.73064490e+00 31 1.65337154e+01 -8.34640400e+00 7.95564322e+00 32 -1.06815683e+00 1.64481287e+01 1.17203995e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = F (Configuration in file "config-T-F.xyz") ----------------------------------------------------------------------------------------------------- Energy = 258.9088496309356 Forces: 1 -1.02051157e+01 -9.89948858e+00 -1.18484210e+01 2 -5.71102009e+00 -1.77605543e+00 -2.16179735e+01 3 1.56958243e-01 -1.96004844e+01 7.12310061e+00 4 -1.50867148e+01 2.82905739e+00 3.54592484e+00 5 -1.38997637e+00 -1.78817371e+01 -1.37634496e+01 6 1.50214764e+01 -7.33850794e-02 -2.09428481e+01 7 1.92770990e+01 -1.50710245e+01 1.76496144e+00 8 -4.83415730e+00 -1.01394663e+01 3.48128484e+00 9 -5.86202432e+00 1.23247416e+00 -7.20528905e+00 10 -2.66666936e+00 9.23861789e+00 -8.00776081e+00 11 -1.36565312e+01 6.17339170e+00 -7.58551440e-01 12 -1.04898316e+01 1.14624622e+01 -7.76716890e+00 13 1.65708386e-01 1.32087397e+01 -2.09605434e+01 14 4.14524572e+00 4.89541537e+00 -3.98146820e+00 15 1.89005097e+01 1.81350990e+01 -3.61171875e+00 16 6.06328085e+00 1.48417082e+01 -7.06912106e+00 17 -7.93191910e+00 -8.47338785e+00 -5.64525227e-01 18 -1.47524617e+01 -4.68120485e+00 -3.21734908e+00 19 -3.57437089e+00 -1.58270335e+01 1.32388004e+01 20 -1.14300418e+01 3.94484931e+00 1.05653750e+01 21 4.46792333e+00 -2.17313117e+01 -5.14152268e+00 22 1.98702622e+01 -3.63733042e+00 1.57505051e+01 23 8.06525434e+00 -4.85478927e+00 5.67881710e+00 24 1.03107766e+01 5.39493255e+00 2.23114626e+01 25 -1.40175434e+01 -6.70490667e+00 4.29116614e+00 26 -1.87710556e+00 1.77746111e+01 7.73170819e-02 27 -9.18612483e-01 -6.71500662e+00 1.65980472e+01 28 -1.27310324e+01 1.14356855e+01 8.61113203e+00 29 5.49261256e+00 9.07266837e+00 6.47441866e+00 30 9.73246218e+00 9.32517510e+00 -2.73064490e+00 31 1.65337154e+01 -8.34640400e+00 7.95564322e+00 32 -1.06815683e+00 1.64481287e+01 1.17203995e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = I (Configuration in file "config-F-I.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5642.542885271045 Forces: 1 -2.14860301e+02 -1.24725252e+02 -1.44449640e+02 2 -1.08863964e+01 6.53552047e+01 -2.74887810e+02 3 -1.45574783e+02 -2.83602632e+02 9.27789041e+01 4 -2.54431150e+02 -1.88328611e+02 -5.99329979e+01 5 1.40318230e+02 -2.18925692e+02 -2.40363828e+02 6 2.01987450e+02 -5.28087819e+01 -1.65243676e+02 7 1.79583702e+02 -1.56246357e+02 -3.33716559e+01 8 7.34956978e+01 6.00579885e+01 -1.27852777e+01 9 -2.95560354e+02 -4.49710779e+01 -3.51169341e+02 10 -4.47237828e+01 2.67155126e+02 -2.70781219e+02 11 1.40002037e+02 -9.02190849e+01 3.43564830e+00 12 -2.66873270e+02 3.47879953e+02 9.52665721e+01 13 3.52980878e+01 -2.18871232e+01 -2.46343028e+02 14 1.57359153e+02 1.49555447e+02 -1.32616359e+02 15 2.09393885e+02 1.53665303e+01 -9.38669197e+01 16 1.81711284e+02 2.09833394e+02 -5.12858361e+01 17 -1.43919625e+02 -1.50531859e+02 -2.20743434e+01 18 -1.03691235e+02 -1.52696956e+02 -5.59523691e+01 19 -1.42973702e+01 -1.66819653e+02 1.70095679e+02 20 -1.77288603e+02 -2.59862965e+01 2.12204207e+02 21 4.25139552e+01 -2.47369293e+02 6.15145483e+01 22 2.43920024e+02 -4.67473143e+01 3.76972196e+01 23 1.16923005e+02 -1.23832855e+02 1.32508058e+02 24 7.31762682e+01 -1.78272159e+02 3.31591418e+02 25 -2.62585640e+02 1.04765210e+02 1.37762629e+02 26 -1.25635662e+02 2.49547776e+02 1.92194225e+02 27 -1.51685738e+02 1.69764136e+02 3.27203542e+02 28 -8.72734287e+01 1.10365010e+02 9.82724761e+01 29 9.94131977e+01 8.61911000e+01 -1.74546014e+02 30 3.18852911e+02 2.21382969e+02 -1.35276244e+02 31 2.26917836e+02 -1.05773433e+02 3.35653436e+02 32 -1.41579384e+02 3.22524585e+02 2.36767995e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = I (Configuration in file "config-T-I.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5642.542885271045 Forces: 1 -2.14860301e+02 -1.24725252e+02 -1.44449640e+02 2 -1.08863964e+01 6.53552047e+01 -2.74887810e+02 3 -1.45574783e+02 -2.83602632e+02 9.27789041e+01 4 -2.54431150e+02 -1.88328611e+02 -5.99329979e+01 5 1.40318230e+02 -2.18925692e+02 -2.40363828e+02 6 2.01987450e+02 -5.28087819e+01 -1.65243676e+02 7 1.79583702e+02 -1.56246357e+02 -3.33716559e+01 8 7.34956978e+01 6.00579885e+01 -1.27852777e+01 9 -2.95560354e+02 -4.49710779e+01 -3.51169341e+02 10 -4.47237828e+01 2.67155126e+02 -2.70781219e+02 11 1.40002037e+02 -9.02190849e+01 3.43564830e+00 12 -2.66873270e+02 3.47879953e+02 9.52665721e+01 13 3.52980878e+01 -2.18871232e+01 -2.46343028e+02 14 1.57359153e+02 1.49555447e+02 -1.32616359e+02 15 2.09393885e+02 1.53665303e+01 -9.38669197e+01 16 1.81711284e+02 2.09833394e+02 -5.12858361e+01 17 -1.43919625e+02 -1.50531859e+02 -2.20743434e+01 18 -1.03691235e+02 -1.52696956e+02 -5.59523691e+01 19 -1.42973702e+01 -1.66819653e+02 1.70095679e+02 20 -1.77288603e+02 -2.59862965e+01 2.12204207e+02 21 4.25139552e+01 -2.47369293e+02 6.15145483e+01 22 2.43920024e+02 -4.67473143e+01 3.76972196e+01 23 1.16923005e+02 -1.23832855e+02 1.32508058e+02 24 7.31762682e+01 -1.78272159e+02 3.31591418e+02 25 -2.62585640e+02 1.04765210e+02 1.37762629e+02 26 -1.25635662e+02 2.49547776e+02 1.92194225e+02 27 -1.51685738e+02 1.69764136e+02 3.27203542e+02 28 -8.72734287e+01 1.10365010e+02 9.82724761e+01 29 9.94131977e+01 8.61911000e+01 -1.74546014e+02 30 3.18852911e+02 2.21382969e+02 -1.35276244e+02 31 2.26917836e+02 -1.05773433e+02 3.35653436e+02 32 -1.41579384e+02 3.22524585e+02 2.36767995e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = K (Configuration in file "config-F-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2542.2650980694925 Forces: 1 -1.19711341e+02 -1.25588652e+02 -1.03597361e+02 2 8.69983026e+01 6.89529689e+01 -8.30863589e+01 3 4.98538329e+01 -9.07769915e+01 -2.96027501e+01 4 -1.31505882e+02 3.33238066e+01 6.04198412e+01 5 2.22405980e+01 -7.53031480e+01 -8.47717236e+01 6 9.86316067e+01 -1.62155359e+01 -1.28735005e+02 7 9.17898247e+01 -8.11897333e+01 -2.81002961e+01 8 -5.56605052e+01 8.91085572e-01 3.48057996e+01 9 -9.42068049e+01 5.33497668e+00 -7.00803364e+01 10 -1.34939080e+02 1.83634845e+02 -9.41200513e+01 11 3.19662546e+01 -9.96551857e+01 -9.97848429e+01 12 -1.74697504e+02 1.38765411e+02 -9.47064337e+01 13 9.09686993e+01 -1.38281297e+02 -1.32219544e+02 14 1.20987738e+02 8.87634896e+01 -7.75479074e+01 15 1.09554850e+02 1.18635312e+01 3.04835004e+01 16 -5.86771057e-01 1.04276588e+02 8.98197855e+01 17 -1.22916583e+02 -8.68609797e+01 3.28948412e+01 18 1.00997966e+01 -8.35541218e+01 -1.04637003e+02 19 -3.99057713e+01 -1.67920010e+02 6.93005606e+01 20 -1.22088119e+02 -3.64637160e+01 9.59129143e+01 21 -7.67779454e+01 -1.91408039e+02 -8.01594082e+01 22 1.35324353e+02 1.14310713e+02 -5.14620499e+01 23 1.03622407e+02 -8.52030355e+01 1.64084995e+02 24 8.00632431e+01 2.03469530e+01 1.43102475e+02 25 -2.12936459e+02 -5.58505305e+01 2.79818437e+00 26 6.80090732e+01 2.12305086e+02 7.72035923e+01 27 -6.84996749e-01 6.90502812e+01 2.05301525e+02 28 -7.73656218e+01 8.70192414e+01 1.02919800e+02 29 6.62852754e+01 -2.40207271e+01 -4.58507262e+01 30 1.02430438e+02 9.56714982e+01 -1.15409420e+01 31 9.77936300e+01 7.40181548e+00 9.28619153e+01 32 -2.63653958e+00 1.16379414e+02 1.18093010e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = K (Configuration in file "config-T-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2542.2650980694925 Forces: 1 -1.19711341e+02 -1.25588652e+02 -1.03597361e+02 2 8.69983026e+01 6.89529689e+01 -8.30863589e+01 3 4.98538329e+01 -9.07769915e+01 -2.96027501e+01 4 -1.31505882e+02 3.33238066e+01 6.04198412e+01 5 2.22405980e+01 -7.53031480e+01 -8.47717236e+01 6 9.86316067e+01 -1.62155359e+01 -1.28735005e+02 7 9.17898247e+01 -8.11897333e+01 -2.81002961e+01 8 -5.56605052e+01 8.91085572e-01 3.48057996e+01 9 -9.42068049e+01 5.33497668e+00 -7.00803364e+01 10 -1.34939080e+02 1.83634845e+02 -9.41200513e+01 11 3.19662546e+01 -9.96551857e+01 -9.97848429e+01 12 -1.74697504e+02 1.38765411e+02 -9.47064337e+01 13 9.09686993e+01 -1.38281297e+02 -1.32219544e+02 14 1.20987738e+02 8.87634896e+01 -7.75479074e+01 15 1.09554850e+02 1.18635312e+01 3.04835004e+01 16 -5.86771057e-01 1.04276588e+02 8.98197855e+01 17 -1.22916583e+02 -8.68609797e+01 3.28948412e+01 18 1.00997966e+01 -8.35541218e+01 -1.04637003e+02 19 -3.99057713e+01 -1.67920010e+02 6.93005606e+01 20 -1.22088119e+02 -3.64637160e+01 9.59129143e+01 21 -7.67779454e+01 -1.91408039e+02 -8.01594082e+01 22 1.35324353e+02 1.14310713e+02 -5.14620499e+01 23 1.03622407e+02 -8.52030355e+01 1.64084995e+02 24 8.00632431e+01 2.03469530e+01 1.43102475e+02 25 -2.12936459e+02 -5.58505305e+01 2.79818437e+00 26 6.80090732e+01 2.12305086e+02 7.72035923e+01 27 -6.84996749e-01 6.90502812e+01 2.05301525e+02 28 -7.73656218e+01 8.70192414e+01 1.02919800e+02 29 6.62852754e+01 -2.40207271e+01 -4.58507262e+01 30 1.02430438e+02 9.56714982e+01 -1.15409420e+01 31 9.77936300e+01 7.40181548e+00 9.28619153e+01 32 -2.63653958e+00 1.16379414e+02 1.18093010e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Li (Configuration in file "config-F-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = 340.12600202285137 Forces: 1 -8.88229227e+00 -1.52424526e+01 -1.74665981e+01 2 -1.67435823e+01 -1.38571346e+01 -3.18668278e+01 3 -6.02477067e+00 -3.61799827e+01 -1.32460167e+01 4 -3.40713747e+01 1.15095381e+00 5.86752351e+00 5 2.53653034e+00 -3.96926794e+01 -3.85411997e+01 6 2.01650028e+01 -3.50120171e+00 -1.94874793e+01 7 1.47358935e+01 -1.20410422e+01 1.80798945e+00 8 1.60469387e+01 2.49443022e+01 2.44493184e+01 9 -2.67226902e+01 -1.29020405e+01 -2.64376179e+01 10 1.03903141e+01 2.08637814e+01 -1.65979137e+01 11 1.16343832e+01 1.74717616e+01 9.60366957e+00 12 -1.49984222e+01 3.00972068e+01 1.27430732e+01 13 1.22466640e+01 1.62471876e+01 -1.96036246e+01 14 1.17108757e+01 2.14162490e+01 -1.71510882e+01 15 1.46935426e+01 -4.13641468e+00 1.21144656e+01 16 1.14686186e+01 2.23920637e+01 -2.22757353e+01 17 -2.76754675e+01 -2.38568595e+01 7.48876133e+00 18 6.20444081e+00 2.12612270e+01 2.25876476e+01 19 -4.85196228e-01 -1.52433133e+01 1.70066603e+01 20 -1.32657053e+01 -1.10593172e+00 9.61320863e+00 21 6.20955260e+00 -2.04117753e+01 1.98792857e+00 22 1.57828143e+01 -5.43261126e+00 -7.02506634e+00 23 1.20416043e+01 -1.00519225e+01 1.02096712e+01 24 -1.12185854e+00 4.97997941e+00 1.68276758e+01 25 -2.03364664e+01 -1.19963435e+01 -2.10301116e+00 26 -1.85867784e+01 1.77245097e+01 1.09603431e+01 27 9.01898293e+00 -8.34267233e+00 2.02065044e+01 28 -1.67845833e+01 1.83204504e+01 1.34457803e+01 29 -2.12434660e+01 -2.19430957e+01 -1.09806962e+01 30 2.77117929e+01 3.57870571e+01 -1.15797898e+01 31 2.87539283e+01 -1.42363789e+01 3.40899574e+01 32 -4.40922561e+00 1.75171227e+01 2.33524865e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Li (Configuration in file "config-T-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = 340.12600202285137 Forces: 1 -8.88229227e+00 -1.52424526e+01 -1.74665981e+01 2 -1.67435823e+01 -1.38571346e+01 -3.18668278e+01 3 -6.02477067e+00 -3.61799827e+01 -1.32460167e+01 4 -3.40713747e+01 1.15095381e+00 5.86752351e+00 5 2.53653034e+00 -3.96926794e+01 -3.85411997e+01 6 2.01650028e+01 -3.50120171e+00 -1.94874793e+01 7 1.47358935e+01 -1.20410422e+01 1.80798945e+00 8 1.60469387e+01 2.49443022e+01 2.44493184e+01 9 -2.67226902e+01 -1.29020405e+01 -2.64376179e+01 10 1.03903141e+01 2.08637814e+01 -1.65979137e+01 11 1.16343832e+01 1.74717616e+01 9.60366957e+00 12 -1.49984222e+01 3.00972068e+01 1.27430732e+01 13 1.22466640e+01 1.62471876e+01 -1.96036246e+01 14 1.17108757e+01 2.14162490e+01 -1.71510882e+01 15 1.46935426e+01 -4.13641468e+00 1.21144656e+01 16 1.14686186e+01 2.23920637e+01 -2.22757353e+01 17 -2.76754675e+01 -2.38568595e+01 7.48876133e+00 18 6.20444081e+00 2.12612270e+01 2.25876476e+01 19 -4.85196228e-01 -1.52433133e+01 1.70066603e+01 20 -1.32657053e+01 -1.10593172e+00 9.61320863e+00 21 6.20955260e+00 -2.04117753e+01 1.98792857e+00 22 1.57828143e+01 -5.43261126e+00 -7.02506634e+00 23 1.20416043e+01 -1.00519225e+01 1.02096712e+01 24 -1.12185854e+00 4.97997941e+00 1.68276758e+01 25 -2.03364664e+01 -1.19963435e+01 -2.10301116e+00 26 -1.85867784e+01 1.77245097e+01 1.09603431e+01 27 9.01898293e+00 -8.34267233e+00 2.02065044e+01 28 -1.67845833e+01 1.83204504e+01 1.34457803e+01 29 -2.12434660e+01 -2.19430957e+01 -1.09806962e+01 30 2.77117929e+01 3.57870571e+01 -1.15797898e+01 31 2.87539283e+01 -1.42363789e+01 3.40899574e+01 32 -4.40922561e+00 1.75171227e+01 2.33524865e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Na (Configuration in file "config-F-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 642.3005568514398 Forces: 1 -1.18784590e+01 -1.42568003e+01 -1.40353670e+01 2 -2.18200783e+01 -2.49793046e+00 -4.18675083e+01 3 -7.52102651e+00 -3.59492438e+01 -1.00238931e+01 4 -3.95447606e+01 -1.61347069e+01 -1.75262086e+01 5 -1.39342613e+01 -4.53458843e+01 -4.76435144e+01 6 5.67188324e+01 -1.35607438e+01 -4.73248594e+01 7 3.98663328e+01 -3.63231913e+01 8.68253446e+00 8 -1.99487561e+01 -4.49489738e+00 1.07476688e+01 9 -1.92754903e+01 -1.27750389e+01 -4.00845688e+01 10 6.85413468e+00 1.98782480e+01 -1.85589549e+01 11 1.85319074e+01 1.42551367e+01 -1.39818204e+01 12 -2.40022681e+01 3.49594893e+01 1.94229761e+01 13 -2.02553638e+01 3.57871452e+01 -4.72377286e+01 14 1.26632181e+01 1.16419276e+01 -1.52210901e+01 15 5.92098759e+01 2.93608599e+01 7.36176504e+00 16 -1.18004732e+01 3.25548934e+01 -1.41578521e+01 17 -3.54566120e+01 -3.03650395e+01 -1.55963516e+01 18 -1.32680091e+01 4.97069866e+00 -1.11801738e+01 19 1.46761537e+01 -4.69155690e+01 3.74819887e+01 20 -3.61696185e+01 2.57985092e+01 3.81744770e+01 21 5.96582104e+00 -5.59747488e+01 7.08707617e+00 22 4.95739853e+01 -1.19413795e+01 -2.75381689e+00 23 2.42008518e+01 -2.48984801e+01 2.28165097e+01 24 7.16744855e+00 -9.36269688e+00 5.88880993e+01 25 -3.58066663e+01 1.91485608e+01 2.97064788e+01 26 -1.13949795e+01 3.11851660e+01 1.70828713e+00 27 -1.91608311e+01 7.44350337e+00 3.34758420e+01 28 -1.06741261e+01 6.19713668e+00 6.98589746e+00 29 -1.38195146e+01 2.45293943e+01 1.02221280e+01 30 2.82423249e+01 1.97766254e+01 1.46485661e+01 31 3.07835106e+01 1.74430887e+01 2.91995389e+01 32 1.12768974e+01 2.58659678e+01 2.05838746e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Na (Configuration in file "config-T-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 642.3005568514398 Forces: 1 -1.18784590e+01 -1.42568003e+01 -1.40353670e+01 2 -2.18200783e+01 -2.49793046e+00 -4.18675083e+01 3 -7.52102651e+00 -3.59492438e+01 -1.00238931e+01 4 -3.95447606e+01 -1.61347069e+01 -1.75262086e+01 5 -1.39342613e+01 -4.53458843e+01 -4.76435144e+01 6 5.67188324e+01 -1.35607438e+01 -4.73248594e+01 7 3.98663328e+01 -3.63231913e+01 8.68253446e+00 8 -1.99487561e+01 -4.49489738e+00 1.07476688e+01 9 -1.92754903e+01 -1.27750389e+01 -4.00845688e+01 10 6.85413468e+00 1.98782480e+01 -1.85589549e+01 11 1.85319074e+01 1.42551367e+01 -1.39818204e+01 12 -2.40022681e+01 3.49594893e+01 1.94229761e+01 13 -2.02553638e+01 3.57871452e+01 -4.72377286e+01 14 1.26632181e+01 1.16419276e+01 -1.52210901e+01 15 5.92098759e+01 2.93608599e+01 7.36176504e+00 16 -1.18004732e+01 3.25548934e+01 -1.41578521e+01 17 -3.54566120e+01 -3.03650395e+01 -1.55963516e+01 18 -1.32680091e+01 4.97069866e+00 -1.11801738e+01 19 1.46761537e+01 -4.69155690e+01 3.74819887e+01 20 -3.61696185e+01 2.57985092e+01 3.81744770e+01 21 5.96582104e+00 -5.59747488e+01 7.08707617e+00 22 4.95739853e+01 -1.19413795e+01 -2.75381689e+00 23 2.42008518e+01 -2.48984801e+01 2.28165097e+01 24 7.16744855e+00 -9.36269688e+00 5.88880993e+01 25 -3.58066663e+01 1.91485608e+01 2.97064788e+01 26 -1.13949795e+01 3.11851660e+01 1.70828713e+00 27 -1.91608311e+01 7.44350337e+00 3.34758420e+01 28 -1.06741261e+01 6.19713668e+00 6.98589746e+00 29 -1.38195146e+01 2.45293943e+01 1.02221280e+01 30 2.82423249e+01 1.97766254e+01 1.46485661e+01 31 3.07835106e+01 1.74430887e+01 2.91995389e+01 32 1.12768974e+01 2.58659678e+01 2.05838746e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rb (Configuration in file "config-F-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4648.203170002664 Forces: 1 -1.27142581e+02 -9.39133492e+01 -9.86789253e+01 2 -8.43829193e+01 1.22322969e+02 -2.84818219e+02 3 -1.05997606e+02 -3.14671630e+02 5.51934947e+01 4 -2.14144955e+02 -3.52587403e+01 -4.79487334e+01 5 1.08254120e+02 -2.17945804e+02 -1.72668156e+02 6 1.67596292e+02 -4.31331343e+01 -1.68302978e+02 7 1.73156859e+02 -1.54996709e+02 -5.18111446e+01 8 1.20198697e+02 -8.10275414e+01 -1.36229266e+02 9 -1.11331929e+02 1.71032881e+01 -1.66409282e+02 10 -8.10643705e+00 1.58006953e+02 -1.63248894e+02 11 -2.86362277e+02 -5.99628712e+01 -1.59741090e+02 12 -1.45980191e+02 9.61813971e+01 -3.40854042e+00 13 -9.40472376e+01 -4.12551195e+01 -3.17579488e+02 14 1.74611031e+02 3.12536650e+02 -2.88492067e+02 15 3.30393707e+02 -7.36563162e+01 1.64587766e+02 16 9.40801767e+01 3.48583374e+02 -4.87815371e+01 17 -2.03371744e+02 -1.54937417e+02 -7.39408871e+01 18 -2.26597543e+02 -1.45116537e+02 3.54253474e+01 19 5.39273619e+01 -1.92324365e+02 2.05409968e+02 20 -1.41437996e+02 -5.86513664e+01 2.49970212e+02 21 -1.41355323e+01 -2.72262635e+02 4.42280305e+01 22 2.83422805e+02 5.59283918e+00 7.57789568e+01 23 1.18772548e+02 -8.89839816e+01 1.37249297e+02 24 1.66335004e+02 -1.00239850e+02 2.97747077e+02 25 -1.75507427e+02 1.60304902e+02 -6.39408258e+01 26 -1.39683474e+02 2.79682087e+02 1.67690062e+02 27 -8.48382375e+01 1.45903388e+02 2.49677118e+02 28 -4.83118666e+01 6.41851481e+01 6.77023403e+01 29 1.55439141e+02 1.40124738e+02 1.91249022e+02 30 2.31365913e+02 1.97522101e+02 -6.04492947e+01 31 1.72222958e+02 -7.57214412e+01 1.34414790e+02 32 -1.38396660e+02 1.56008974e+02 2.30125848e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rb (Configuration in file "config-T-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4648.203170002664 Forces: 1 -1.27142581e+02 -9.39133492e+01 -9.86789253e+01 2 -8.43829193e+01 1.22322969e+02 -2.84818219e+02 3 -1.05997606e+02 -3.14671630e+02 5.51934947e+01 4 -2.14144955e+02 -3.52587403e+01 -4.79487334e+01 5 1.08254120e+02 -2.17945804e+02 -1.72668156e+02 6 1.67596292e+02 -4.31331343e+01 -1.68302978e+02 7 1.73156859e+02 -1.54996709e+02 -5.18111446e+01 8 1.20198697e+02 -8.10275414e+01 -1.36229266e+02 9 -1.11331929e+02 1.71032881e+01 -1.66409282e+02 10 -8.10643705e+00 1.58006953e+02 -1.63248894e+02 11 -2.86362277e+02 -5.99628712e+01 -1.59741090e+02 12 -1.45980191e+02 9.61813971e+01 -3.40854042e+00 13 -9.40472376e+01 -4.12551195e+01 -3.17579488e+02 14 1.74611031e+02 3.12536650e+02 -2.88492067e+02 15 3.30393707e+02 -7.36563162e+01 1.64587766e+02 16 9.40801767e+01 3.48583374e+02 -4.87815371e+01 17 -2.03371744e+02 -1.54937417e+02 -7.39408871e+01 18 -2.26597543e+02 -1.45116537e+02 3.54253474e+01 19 5.39273619e+01 -1.92324365e+02 2.05409968e+02 20 -1.41437996e+02 -5.86513664e+01 2.49970212e+02 21 -1.41355323e+01 -2.72262635e+02 4.42280305e+01 22 2.83422805e+02 5.59283918e+00 7.57789568e+01 23 1.18772548e+02 -8.89839816e+01 1.37249297e+02 24 1.66335004e+02 -1.00239850e+02 2.97747077e+02 25 -1.75507427e+02 1.60304902e+02 -6.39408258e+01 26 -1.39683474e+02 2.79682087e+02 1.67690062e+02 27 -8.48382375e+01 1.45903388e+02 2.49677118e+02 28 -4.83118666e+01 6.41851481e+01 6.77023403e+01 29 1.55439141e+02 1.40124738e+02 1.91249022e+02 30 2.31365913e+02 1.97522101e+02 -6.04492947e+01 31 1.72222958e+02 -7.57214412e+01 1.34414790e+02 32 -1.38396660e+02 1.56008974e+02 2.30125848e+02 MIXED STRUCTURE (pbc=False)-- Species = Br Cl Cs F I K Li Na Rb (Configuration in file "config-F-BrClCsFIKLiNaRb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 139216.16605661952 Forces: 1 -1.59570311e+04 1.07722326e+03 -1.56622486e+04 2 -2.11487712e+04 6.52615614e+04 -8.47648058e+04 3 -1.05507684e+04 -7.10047610e+04 1.38678989e+05 4 2.19585298e+04 -1.55807636e+05 -1.46400131e+05 5 4.70769670e+04 -3.72551327e+03 -4.77420719e+04 6 2.23861257e+02 -7.78990573e+02 -5.94380215e+02 7 2.04837194e+02 -7.73887361e+01 -9.82428918e+01 8 9.76952999e+04 1.29322706e+04 -1.18092041e+05 9 -1.17772449e+02 -8.70954765e+01 -5.31256860e+01 10 1.57388057e+04 1.82991908e+04 -2.30158349e+04 11 -1.78785044e+02 5.59581289e+01 1.37378581e+02 12 1.72376460e+04 2.06331070e+05 -3.52405256e+05 13 -1.01104539e+04 -3.00161910e+03 -1.94958460e+04 14 3.45339099e+03 2.78211224e+03 -3.36604144e+02 15 1.07265452e+04 1.97598166e+03 8.55790028e+03 16 -8.16840454e-01 1.71598925e+02 -6.89663388e+00 17 -3.21513068e+01 -4.65993510e+01 -2.58655963e+00 18 -1.22922662e+05 3.91476948e+03 1.41740732e+05 19 -3.66772879e+03 1.50285865e+02 4.48673973e+03 20 1.66158426e+03 -1.16646603e+04 9.42467511e+03 21 1.47528941e+04 -3.34953032e+04 -3.92584705e+04 22 1.43305134e+02 1.04877296e+01 -2.25323117e+01 23 1.61352027e+04 -6.73084123e+02 2.05686152e+04 24 -3.84156021e+03 8.54624160e+03 1.24994949e+04 25 -7.04546732e+04 -5.17378909e+04 4.98542737e+05 26 3.08867922e+04 1.98047036e+03 -2.50972958e+04 27 3.31367923e+02 -2.62709389e+03 2.39217337e+03 28 -2.37733592e+04 4.81568005e+03 3.59237296e+04 29 2.73522680e+03 4.31821484e+03 -4.17310975e+02 30 1.65208678e+02 2.25577599e+02 -9.18908078e+01 31 1.91323773e+03 1.42325745e+03 4.14339593e+02 32 -2.84169262e+02 4.55684166e+02 1.90067537e+02 MIXED STRUCTURE (pbc=True)-- Species = Br Cl Cs F I K Li Na Rb (Configuration in file "config-T-BrClCsFIKLiNaRb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 153776.2437238177 Forces: 1 -5.31903533e+04 5.08626983e+04 -5.13069803e+03 2 -2.12234335e+04 6.57201975e+04 -8.46260111e+04 3 -1.05585072e+04 -7.09480811e+04 1.38675903e+05 4 2.30530094e+04 -1.56072756e+05 -1.46681462e+05 5 5.75956324e+04 1.18754027e+04 -4.43911976e+04 6 1.57922926e+02 -8.11999428e+02 -5.28130769e+02 7 2.08950006e+02 -1.08681146e+01 -1.17854086e+02 8 9.76905537e+04 1.29314787e+04 -1.18096596e+05 9 2.30145757e+03 -1.27524041e+03 -2.51960575e+02 10 4.19954283e+04 -4.53391583e+04 -3.48321954e+04 11 -1.80172542e+02 5.02301609e+01 1.32910277e+02 12 2.80210453e+04 2.05797540e+05 -3.48323400e+05 13 -1.09965409e+04 -3.94112771e+03 -1.78968559e+04 14 -5.20058446e+03 4.02889343e+03 -5.17219759e+03 15 7.51973057e+03 1.18122267e+03 8.55220779e+03 16 -2.47722111e+01 7.67941456e+01 6.37555105e+00 17 -1.18802938e+02 1.39802233e+02 1.43804699e+01 18 -1.22911152e+05 3.93269226e+03 1.41700781e+05 19 -5.12990466e+03 2.40495424e+03 4.28664641e+03 20 1.88231338e+03 -1.17649367e+04 9.36233301e+03 21 1.46811591e+04 -3.31960371e+04 -3.93285466e+04 22 -3.94493217e+02 -1.29871706e+02 3.23473415e+02 23 1.71073788e+04 1.08253616e+03 2.04754425e+04 24 -3.81605827e+03 8.57959451e+03 1.23846567e+04 25 -7.02822812e+04 -5.17676608e+04 4.98535114e+05 26 3.09440240e+04 1.66312625e+03 -2.51766009e+04 27 3.26901839e+02 -2.61183867e+03 2.35628845e+03 28 -2.35459703e+04 4.76459532e+03 3.52464124e+04 29 2.71834322e+03 4.28895364e+03 -4.14129539e+02 30 -1.21237100e+03 5.74496379e+02 8.58915539e+02 31 1.74270750e+03 1.40795308e+03 -3.43245033e+02 32 8.38839575e+02 -3.49358548e+03 -1.60075947e+03 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed. === Verification check vc-memory-leak end (2022-11-29 20:35:09) ===