Enter a model name: === Verification check vc-memory-leak start (2022-11-29 19:08:18) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_000 Supported species : Cu H random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -34.84375647399201 Forces: 1 -1.07371858e+00 -3.01679370e+00 -2.35833936e+00 2 -1.04278866e+00 4.91913631e-01 -3.48321206e+00 3 1.63407306e+00 -2.73403295e+00 -3.58314614e-01 4 -2.43978669e+00 1.89864914e+00 2.47952328e+00 5 6.33373913e-01 -3.83437191e+00 -1.87448139e+00 6 1.44850768e+00 9.44819366e-01 -2.36896102e+00 7 3.51433043e+00 -6.23923681e+00 -4.14822324e+00 8 -4.07959688e+00 -2.76486122e+00 1.03239791e+00 9 -4.35291113e+00 -1.11173215e+00 -4.57074425e+00 10 -1.09216469e-01 6.36934701e+00 -3.98084157e+00 11 -3.16229366e+00 -4.29269696e+00 4.05501527e+00 12 -2.87026516e+00 3.58237502e+00 -2.22806353e-01 13 1.91418246e+00 -1.95565218e+00 -1.04045312e+01 14 1.54788217e+00 2.72207361e+00 -2.06641873e+00 15 8.95651276e+00 -2.92783050e+00 -2.18730495e-01 16 2.12908092e-01 9.24605491e+00 1.40955731e+00 17 -4.68551225e+00 -2.23556248e+00 -1.62858156e+00 18 1.95409270e+00 3.93753951e+00 -2.17420132e+00 19 1.46340652e+00 -4.11162579e+00 3.10769267e+00 20 -1.90263285e+00 2.84129293e+00 2.44340618e+00 21 -3.17771435e+00 -3.47512407e+00 1.25156814e+00 22 4.82584373e+00 4.06736223e+00 4.31142083e+00 23 9.48627778e-01 3.39444568e-02 1.64105445e+00 24 1.11737932e+00 9.05626298e-01 2.25288010e+00 25 -4.13647861e+00 -3.77010616e+00 1.36111038e+00 26 -1.33945176e+00 6.58411601e+00 -2.44802403e+00 27 -1.35454793e+00 -5.89758368e+00 4.58740477e+00 28 -3.94326830e+00 2.32359001e+00 1.56631207e+00 29 -1.28553546e+00 -3.80469087e+00 2.27941108e+00 30 3.06503285e+00 3.84927143e+00 1.94788084e+00 31 4.39326421e+00 -1.98615496e+00 2.54531851e+00 32 3.32630107e+00 4.36008083e+00 4.03445737e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -34.84375647399201 Forces: 1 -1.07371858e+00 -3.01679370e+00 -2.35833936e+00 2 -1.04278866e+00 4.91913631e-01 -3.48321206e+00 3 1.63407306e+00 -2.73403295e+00 -3.58314614e-01 4 -2.43978669e+00 1.89864914e+00 2.47952328e+00 5 6.33373913e-01 -3.83437191e+00 -1.87448139e+00 6 1.44850768e+00 9.44819366e-01 -2.36896102e+00 7 3.51433043e+00 -6.23923681e+00 -4.14822324e+00 8 -4.07959688e+00 -2.76486122e+00 1.03239791e+00 9 -4.35291113e+00 -1.11173215e+00 -4.57074425e+00 10 -1.09216469e-01 6.36934701e+00 -3.98084157e+00 11 -3.16229366e+00 -4.29269696e+00 4.05501527e+00 12 -2.87026516e+00 3.58237502e+00 -2.22806353e-01 13 1.91418246e+00 -1.95565218e+00 -1.04045312e+01 14 1.54788217e+00 2.72207361e+00 -2.06641873e+00 15 8.95651276e+00 -2.92783050e+00 -2.18730495e-01 16 2.12908092e-01 9.24605491e+00 1.40955731e+00 17 -4.68551225e+00 -2.23556248e+00 -1.62858156e+00 18 1.95409270e+00 3.93753951e+00 -2.17420132e+00 19 1.46340652e+00 -4.11162579e+00 3.10769267e+00 20 -1.90263285e+00 2.84129293e+00 2.44340618e+00 21 -3.17771435e+00 -3.47512407e+00 1.25156814e+00 22 4.82584373e+00 4.06736223e+00 4.31142083e+00 23 9.48627778e-01 3.39444568e-02 1.64105445e+00 24 1.11737932e+00 9.05626298e-01 2.25288010e+00 25 -4.13647861e+00 -3.77010616e+00 1.36111038e+00 26 -1.33945176e+00 6.58411601e+00 -2.44802403e+00 27 -1.35454793e+00 -5.89758368e+00 4.58740477e+00 28 -3.94326830e+00 2.32359001e+00 1.56631207e+00 29 -1.28553546e+00 -3.80469087e+00 2.27941108e+00 30 3.06503285e+00 3.84927143e+00 1.94788084e+00 31 4.39326421e+00 -1.98615496e+00 2.54531851e+00 32 3.32630107e+00 4.36008083e+00 4.03445737e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = H (Configuration in file "config-F-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -19.993377523556525 Forces: 1 1.33202551e+00 -7.01699104e-01 1.29774331e+00 2 -1.24935030e+00 -1.86526583e+00 -2.32854636e+00 3 -2.22343666e+00 -8.47702104e-01 -9.40949936e-01 4 -2.52817502e+00 -9.99175142e-01 -4.05580056e-01 5 2.68453091e+00 -4.41603997e-01 -7.59122265e-01 6 -6.84048740e-01 -8.89030504e-01 5.03996071e-01 7 -5.10949671e-02 4.46060956e-01 -1.20579153e+00 8 1.49640017e+00 -2.09684921e+00 6.01468774e-01 9 -1.85211612e+00 2.11695107e-01 4.57824219e-01 10 -1.01415027e+00 3.28244444e+00 -2.44077111e+00 11 -1.04065109e+00 -1.94839513e-01 1.72476317e+00 12 -1.22668055e+00 2.05913267e-02 -3.91306068e-01 13 1.26428011e+00 3.62428126e-01 -4.83245494e+00 14 -5.01440629e-01 7.00948213e-01 1.97366559e+00 15 1.74321865e+00 -3.36248444e-01 -2.75655509e-02 16 3.19757296e+00 1.44886055e+00 -1.43658611e+00 17 1.08141860e+00 -1.96091574e-01 9.86260341e-01 18 -7.48694704e-01 -1.25218388e+00 1.66552936e+00 19 -1.93102886e+00 -5.87709499e-01 -8.07098154e-01 20 9.80014923e-02 4.25475988e-01 4.23074323e-01 21 9.63010999e-01 -1.46824287e-01 1.41832312e+00 22 1.78180002e+00 5.34720316e-01 9.75161145e-01 23 -6.33916095e-01 5.33441785e-01 -4.79640257e-01 24 6.39544210e-01 -5.99588793e-01 4.70120020e-01 25 -3.01408932e+00 1.29576895e+00 2.86403512e-01 26 -5.07598920e-01 1.55178676e+00 1.36130974e+00 27 -8.25562015e-01 -6.74784645e-01 5.01270821e-01 28 9.12664612e-01 -2.20983593e-01 -7.75980139e-02 29 1.90849644e+00 8.77084545e-01 1.30016420e+00 30 -1.84995745e+00 -2.64045831e-01 2.06264183e+00 31 1.17886881e-01 -2.89157662e-01 -9.14683440e-01 32 2.66114016e+00 9.12476538e-01 -9.62025747e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = H (Configuration in file "config-T-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -19.993377523556525 Forces: 1 1.33202551e+00 -7.01699104e-01 1.29774331e+00 2 -1.24935030e+00 -1.86526583e+00 -2.32854636e+00 3 -2.22343666e+00 -8.47702104e-01 -9.40949936e-01 4 -2.52817502e+00 -9.99175142e-01 -4.05580056e-01 5 2.68453091e+00 -4.41603997e-01 -7.59122265e-01 6 -6.84048740e-01 -8.89030504e-01 5.03996071e-01 7 -5.10949671e-02 4.46060956e-01 -1.20579153e+00 8 1.49640017e+00 -2.09684921e+00 6.01468774e-01 9 -1.85211612e+00 2.11695107e-01 4.57824219e-01 10 -1.01415027e+00 3.28244444e+00 -2.44077111e+00 11 -1.04065109e+00 -1.94839513e-01 1.72476317e+00 12 -1.22668055e+00 2.05913267e-02 -3.91306068e-01 13 1.26428011e+00 3.62428126e-01 -4.83245494e+00 14 -5.01440629e-01 7.00948213e-01 1.97366559e+00 15 1.74321865e+00 -3.36248444e-01 -2.75655509e-02 16 3.19757296e+00 1.44886055e+00 -1.43658611e+00 17 1.08141860e+00 -1.96091574e-01 9.86260341e-01 18 -7.48694704e-01 -1.25218388e+00 1.66552936e+00 19 -1.93102886e+00 -5.87709499e-01 -8.07098154e-01 20 9.80014923e-02 4.25475988e-01 4.23074323e-01 21 9.63010999e-01 -1.46824287e-01 1.41832312e+00 22 1.78180002e+00 5.34720316e-01 9.75161145e-01 23 -6.33916095e-01 5.33441785e-01 -4.79640257e-01 24 6.39544210e-01 -5.99588793e-01 4.70120020e-01 25 -3.01408932e+00 1.29576895e+00 2.86403512e-01 26 -5.07598920e-01 1.55178676e+00 1.36130974e+00 27 -8.25562015e-01 -6.74784645e-01 5.01270821e-01 28 9.12664612e-01 -2.20983593e-01 -7.75980139e-02 29 1.90849644e+00 8.77084545e-01 1.30016420e+00 30 -1.84995745e+00 -2.64045831e-01 2.06264183e+00 31 1.17886881e-01 -2.89157662e-01 -9.14683440e-01 32 2.66114016e+00 9.12476538e-01 -9.62025747e-01 ERROR: Unable to perform verification check. Message = Cannot find a working configuration within # a reasonable lattice constant range. === Verification check vc-memory-leak end (2022-11-29 19:08:24) ===