!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 3000.9728862162483 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 = 3000.9728862162483 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 = 1568.4985606644823 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 = 1568.4985606644823 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 = 258.90884963093555 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 = 258.90884963093555 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 = 2542.265098069492 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 = 2542.265098069492 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 = 340.1260020228513 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 = 340.1260020228513 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 = 642.3005568514399 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 = 642.3005568514399 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 = 139216.16605661958 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 = 153776.24372381778 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 ================================================================================ VALGRIND OUTPUT ================================================================================ ==3997== Memcheck, a memory error detector ==3997== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==3997== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==3997== Command: python runner2.py Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==3997== ==3997== Conditional jump or move depends on uninitialised value(s) ==3997== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==3997== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==3997== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==3997== by 0x547A3F: ??? (in /usr/bin/python3.6) ==3997== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==3997== by 0x5BA640: ??? (in /usr/bin/python3.6) ==3997== by 0x551B80: ??? (in /usr/bin/python3.6) ==3997== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==3997== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==3997== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==3997== by 0x509D47: ??? (in /usr/bin/python3.6) ==3997== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==3997== ==3997== Conditional jump or move depends on uninitialised value(s) ==3997== at 0x4E63408: internal_utf8_loop (loop.c:298) ==3997== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==3997== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==3997== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==3997== by 0x547A3F: ??? (in /usr/bin/python3.6) ==3997== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==3997== by 0x5BA640: ??? (in /usr/bin/python3.6) ==3997== by 0x551B80: ??? (in /usr/bin/python3.6) ==3997== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==3997== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==3997== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==3997== by 0x509D47: ??? (in /usr/bin/python3.6) ==3997== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==3997== ==3997== Conditional jump or move depends on uninitialised value(s) ==3997== at 0x4E63411: internal_utf8_loop (loop.c:303) ==3997== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==3997== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==3997== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==3997== by 0x547A3F: ??? (in /usr/bin/python3.6) ==3997== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==3997== by 0x5BA640: ??? (in /usr/bin/python3.6) ==3997== by 0x551B80: ??? (in /usr/bin/python3.6) ==3997== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==3997== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==3997== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==3997== by 0x509D47: ??? (in /usr/bin/python3.6) ==3997== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==3997== ==3997== Conditional jump or move depends on uninitialised value(s) ==3997== at 0x4E63458: internal_utf8_loop (loop.c:298) ==3997== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==3997== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==3997== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==3997== by 0x547A3F: ??? (in /usr/bin/python3.6) ==3997== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==3997== by 0x5BA640: ??? (in /usr/bin/python3.6) ==3997== by 0x551B80: ??? (in /usr/bin/python3.6) ==3997== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==3997== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==3997== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==3997== by 0x509D47: ??? (in /usr/bin/python3.6) ==3997== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==3997== ==3997== Conditional jump or move depends on uninitialised value(s) ==3997== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==3997== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==3997== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==3997== by 0x547A3F: ??? (in /usr/bin/python3.6) ==3997== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==3997== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==3997== by 0x4F8388: ??? (in /usr/bin/python3.6) ==3997== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==3997== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==3997== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==3997== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==3997== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==3997== --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --3997-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 ==3997== Mismatched free() / delete / delete [] ==3997== at 0x4C3173B: operator delete[](void*) (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==3997== by 0x305B45D5: LAMMPS_NS::PairEIM::file2array() (in /usr/local/lib/liblammps.so.0) ==3997== by 0x305B6AE8: LAMMPS_NS::PairEIM::init_style() (in /usr/local/lib/liblammps.so.0) ==3997== by 0x30450928: LAMMPS_NS::Pair::init() (in /usr/local/lib/liblammps.so.0) ==3997== by 0x3036DBD4: LAMMPS_NS::Force::init() (in /usr/local/lib/liblammps.so.0) ==3997== by 0x303B0755: LAMMPS_NS::LAMMPS::init() (in /usr/local/lib/liblammps.so.0) ==3997== by 0x304F5170: LAMMPS_NS::Run::command(int, char**) (in /usr/local/lib/liblammps.so.0) ==3997== by 0x303A51BD: void LAMMPS_NS::Input::command_creator(LAMMPS_NS::LAMMPS*, int, char**) (in /usr/local/lib/liblammps.so.0) ==3997== by 0x303A3661: LAMMPS_NS::Input::execute_command() (in /usr/local/lib/liblammps.so.0) ==3997== by 0x303A419B: LAMMPS_NS::Input::one(char const*) (in /usr/local/lib/liblammps.so.0) ==3997== by 0x303DA728: lammps_command (in /usr/local/lib/liblammps.so.0) ==3997== by 0x20B49DAD: ffi_call_unix64 (in /usr/lib/x86_64-linux-gnu/libffi.so.6.0.4) ==3997== Address 0x236a80c0 is 0 bytes inside a block of size 80 alloc'd ==3997== at 0x4C31E76: memalign (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==3997== by 0x4C31F91: posix_memalign (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==3997== by 0x303E4513: LAMMPS_NS::Memory::smalloc(long, char const*) (in /usr/local/lib/liblammps.so.0) ==3997== by 0x305B4652: LAMMPS_NS::PairEIM::file2array() (in /usr/local/lib/liblammps.so.0) ==3997== by 0x305B6AE8: LAMMPS_NS::PairEIM::init_style() (in /usr/local/lib/liblammps.so.0) ==3997== by 0x30450928: LAMMPS_NS::Pair::init() (in /usr/local/lib/liblammps.so.0) ==3997== by 0x3036DBD4: LAMMPS_NS::Force::init() (in /usr/local/lib/liblammps.so.0) ==3997== by 0x303B0755: LAMMPS_NS::LAMMPS::init() (in /usr/local/lib/liblammps.so.0) ==3997== by 0x304F5170: LAMMPS_NS::Run::command(int, char**) (in /usr/local/lib/liblammps.so.0) ==3997== by 0x303A51BD: void LAMMPS_NS::Input::command_creator(LAMMPS_NS::LAMMPS*, int, char**) (in /usr/local/lib/liblammps.so.0) ==3997== by 0x303A3661: LAMMPS_NS::Input::execute_command() (in /usr/local/lib/liblammps.so.0) ==3997== by 0x303A419B: LAMMPS_NS::Input::one(char const*) (in /usr/local/lib/liblammps.so.0) ==3997== ==3997== ==3997== HEAP SUMMARY: ==3997== in use at exit: 3,080,121 bytes in 1,971 blocks ==3997== total heap usage: 202,645 allocs, 200,674 frees, 3,634,476,841 bytes allocated ==3997== ==3997== LEAK SUMMARY: ==3997== definitely lost: 15,200 bytes in 19 blocks ==3997== indirectly lost: 0 bytes in 0 blocks ==3997== possibly lost: 152,115 bytes in 97 blocks ==3997== still reachable: 2,912,806 bytes in 1,855 blocks ==3997== suppressed: 0 bytes in 0 blocks ==3997== Rerun with --leak-check=full to see details of leaked memory ==3997== ==3997== For counts of detected and suppressed errors, rerun with: -v ==3997== Use --track-origins=yes to see where uninitialised values come from ==3997== ERROR SUMMARY: 6692 errors from 6 contexts (suppressed: 12983 from 696) ================================================================================ To pass this verification check the number of bytes that are "definitely lost" or "indirectly lost" must be zero. NOTE that Valgrind will typically report non-zero "possibly lost" bytes due to Python's internal memory allocation and garbage collection that it does not monitor. Full Valgrind output written to auxiliary file "valgrind.out" (Search for the word "lost" in the file to identify memory leaks.) Grade: F Comment: Memory leak detected.