!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_001 Supported species : Hf Nb Ta Ti Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Hf (Configuration in file "config-F-Hf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 119.5592088712913 Forces: 1 -8.14404185e+00 -5.86300601e+00 -5.78012002e+00 2 5.28047897e+00 -3.21413824e+00 -1.31587848e+01 3 -3.17363948e-01 -1.65796286e+01 8.18185351e-01 4 -1.61537451e+01 -4.55024971e-01 -5.68605999e-01 5 -2.05587877e+00 -1.07504631e+01 -9.08679010e+00 6 1.07703127e+01 -2.30013469e-02 -1.03839980e+01 7 6.69467359e+00 -6.07792721e+00 6.20175038e+00 8 -7.13754694e+00 -1.07172288e+00 -8.87035102e+00 9 -1.06591701e+01 -2.56389612e+00 -1.33281533e+01 10 1.51725651e+00 1.61729957e+01 -1.09383040e+01 11 -2.90518542e+00 -7.79157269e+00 8.94066229e+00 12 -1.44997244e+01 1.16715697e+01 5.24124748e-01 13 1.03855360e+01 -2.35644790e+00 -4.95768628e+00 14 1.11727978e+01 6.70748642e+00 -1.10322794e+01 15 1.56013024e+01 6.33562858e-01 -2.45772638e+00 16 -7.93423228e+00 2.34855110e+01 -6.84248008e+00 17 -1.39800235e+01 -8.46050559e+00 -1.84901745e+00 18 7.18494219e+00 -1.61842364e+00 -6.17503287e+00 19 2.33402170e+00 -1.09306042e+01 1.10120842e+01 20 -1.23301270e+01 5.74923078e+00 1.34677718e+01 21 -1.77980087e+00 -1.63948721e+01 1.54291402e-02 22 1.81790539e+01 -1.12031077e-01 -6.98942283e+00 23 7.58237948e+00 -4.52763842e+00 8.98077373e+00 24 -2.32707560e+00 -1.35805031e+00 1.44474721e+01 25 -9.75457216e+00 -1.24455436e+00 -3.32403331e+00 26 6.28588551e+00 1.07162483e+01 -1.54847054e+00 27 -5.49919221e+00 5.50407261e+00 1.37934588e+01 28 -1.03313429e+01 3.14224737e+00 1.40592686e+01 29 2.82108818e+00 3.23863091e+00 5.44295150e-01 30 1.55772888e+01 8.12420340e+00 3.91440573e+00 31 6.08989042e+00 1.72815643e+00 9.29499660e+00 32 -1.66788521e+00 4.51959326e+00 1.12765777e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hf (Configuration in file "config-T-Hf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 119.5592088712913 Forces: 1 -8.14404185e+00 -5.86300601e+00 -5.78012002e+00 2 5.28047897e+00 -3.21413824e+00 -1.31587848e+01 3 -3.17363948e-01 -1.65796286e+01 8.18185351e-01 4 -1.61537451e+01 -4.55024971e-01 -5.68605999e-01 5 -2.05587877e+00 -1.07504631e+01 -9.08679010e+00 6 1.07703127e+01 -2.30013469e-02 -1.03839980e+01 7 6.69467359e+00 -6.07792721e+00 6.20175038e+00 8 -7.13754694e+00 -1.07172288e+00 -8.87035102e+00 9 -1.06591701e+01 -2.56389612e+00 -1.33281533e+01 10 1.51725651e+00 1.61729957e+01 -1.09383040e+01 11 -2.90518542e+00 -7.79157269e+00 8.94066229e+00 12 -1.44997244e+01 1.16715697e+01 5.24124748e-01 13 1.03855360e+01 -2.35644790e+00 -4.95768628e+00 14 1.11727978e+01 6.70748642e+00 -1.10322794e+01 15 1.56013024e+01 6.33562858e-01 -2.45772638e+00 16 -7.93423228e+00 2.34855110e+01 -6.84248008e+00 17 -1.39800235e+01 -8.46050559e+00 -1.84901745e+00 18 7.18494219e+00 -1.61842364e+00 -6.17503287e+00 19 2.33402170e+00 -1.09306042e+01 1.10120842e+01 20 -1.23301270e+01 5.74923078e+00 1.34677718e+01 21 -1.77980087e+00 -1.63948721e+01 1.54291402e-02 22 1.81790539e+01 -1.12031077e-01 -6.98942283e+00 23 7.58237948e+00 -4.52763842e+00 8.98077373e+00 24 -2.32707560e+00 -1.35805031e+00 1.44474721e+01 25 -9.75457216e+00 -1.24455436e+00 -3.32403331e+00 26 6.28588551e+00 1.07162483e+01 -1.54847054e+00 27 -5.49919221e+00 5.50407261e+00 1.37934588e+01 28 -1.03313429e+01 3.14224737e+00 1.40592686e+01 29 2.82108818e+00 3.23863091e+00 5.44295150e-01 30 1.55772888e+01 8.12420340e+00 3.91440573e+00 31 6.08989042e+00 1.72815643e+00 9.29499660e+00 32 -1.66788521e+00 4.51959326e+00 1.12765777e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nb (Configuration in file "config-F-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 28.886255549225616 Forces: 1 -2.01829696e+01 -1.74348337e+01 -1.82584615e+01 2 5.54694824e+00 1.20369546e+01 -2.69901460e+01 3 1.33210116e+01 -2.90087969e+01 4.15498369e+00 4 -3.41699666e+01 3.87272613e+00 3.89547941e+00 5 4.10681997e+00 -1.02624176e+01 -8.60397701e+00 6 1.29488602e+01 -4.51955397e+00 -1.59859564e+01 7 1.08894001e+01 -1.36049200e+01 -5.77603088e+00 8 1.71347600e-02 -8.89161690e+00 -4.55293852e+00 9 -9.28215511e+00 3.27716686e+00 -1.19880657e+01 10 -1.56927082e+01 1.86560074e+01 -1.86271090e+01 11 -1.35221937e+01 -1.07070590e-01 -1.20067599e+01 12 -2.02402097e+01 1.31106535e+01 -4.82252918e+00 13 7.55421072e+00 -1.41292971e+01 -3.61618883e+01 14 1.12211957e+01 1.05608451e+01 -1.13562613e+01 15 2.77541092e+01 3.08226116e+00 5.77769505e-01 16 1.64601418e+01 3.83486902e+01 1.29429325e+01 17 -1.28017697e+01 -1.54360595e+01 1.20938811e+01 18 4.74908414e+00 -9.46185444e+00 1.58457974e+01 19 -3.69363174e+00 -6.01892943e+00 6.09949170e+00 20 -8.68118579e+00 -5.00328173e+00 9.89154608e+00 21 6.65939898e-02 -1.85191360e+01 1.87150862e+00 22 2.02657089e+01 -3.63342764e-01 5.45280416e+00 23 7.66990218e+00 -8.34758662e+00 1.02107108e+01 24 -2.46525266e+00 1.55876161e+00 1.76632639e+01 25 -1.88574704e+01 -1.85944198e-01 2.72267639e+00 26 6.32571686e-01 2.01152976e+01 5.82491079e+00 27 1.09521909e+00 -4.86270707e+00 2.53814658e+01 28 -1.51119469e+01 1.37681968e+01 7.38076454e+00 29 3.91367885e+00 1.75399644e+00 9.02831516e+00 30 1.03965590e+01 1.22027898e+01 2.86917199e+00 31 8.74028895e+00 3.12938208e+00 1.11422143e+01 32 7.35202093e+00 1.06836191e+01 1.00804360e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nb (Configuration in file "config-T-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 28.886255549225616 Forces: 1 -2.01829696e+01 -1.74348337e+01 -1.82584615e+01 2 5.54694824e+00 1.20369546e+01 -2.69901460e+01 3 1.33210116e+01 -2.90087969e+01 4.15498369e+00 4 -3.41699666e+01 3.87272613e+00 3.89547941e+00 5 4.10681997e+00 -1.02624176e+01 -8.60397701e+00 6 1.29488602e+01 -4.51955397e+00 -1.59859564e+01 7 1.08894001e+01 -1.36049200e+01 -5.77603088e+00 8 1.71347600e-02 -8.89161690e+00 -4.55293852e+00 9 -9.28215511e+00 3.27716686e+00 -1.19880657e+01 10 -1.56927082e+01 1.86560074e+01 -1.86271090e+01 11 -1.35221937e+01 -1.07070590e-01 -1.20067599e+01 12 -2.02402097e+01 1.31106535e+01 -4.82252918e+00 13 7.55421072e+00 -1.41292971e+01 -3.61618883e+01 14 1.12211957e+01 1.05608451e+01 -1.13562613e+01 15 2.77541092e+01 3.08226116e+00 5.77769505e-01 16 1.64601418e+01 3.83486902e+01 1.29429325e+01 17 -1.28017697e+01 -1.54360595e+01 1.20938811e+01 18 4.74908414e+00 -9.46185444e+00 1.58457974e+01 19 -3.69363174e+00 -6.01892943e+00 6.09949170e+00 20 -8.68118579e+00 -5.00328173e+00 9.89154608e+00 21 6.65939898e-02 -1.85191360e+01 1.87150862e+00 22 2.02657089e+01 -3.63342764e-01 5.45280416e+00 23 7.66990218e+00 -8.34758662e+00 1.02107108e+01 24 -2.46525266e+00 1.55876161e+00 1.76632639e+01 25 -1.88574704e+01 -1.85944198e-01 2.72267639e+00 26 6.32571686e-01 2.01152976e+01 5.82491079e+00 27 1.09521909e+00 -4.86270707e+00 2.53814658e+01 28 -1.51119469e+01 1.37681968e+01 7.38076454e+00 29 3.91367885e+00 1.75399644e+00 9.02831516e+00 30 1.03965590e+01 1.22027898e+01 2.86917199e+00 31 8.74028895e+00 3.12938208e+00 1.11422143e+01 32 7.35202093e+00 1.06836191e+01 1.00804360e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ta (Configuration in file "config-F-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 144.11825262677812 Forces: 1 -6.97341437e+00 -9.33851194e+00 -5.49245820e+00 2 -6.35055106e+00 -7.84953190e+00 -2.08839547e+01 3 -1.19367843e+01 -2.26436512e+01 -1.04615525e+01 4 -1.87394873e+01 -8.22287429e+00 -5.10776168e+00 5 -2.84851880e+00 -1.14088109e+01 -1.27728591e+01 6 1.54560383e+01 -1.36081037e+00 -1.66301386e+01 7 2.37507352e+01 -2.14940254e+01 -9.75966064e+00 8 -4.72728362e+00 -1.34217273e+00 -1.32412295e+01 9 -1.82426488e+01 -9.52942177e+00 -1.66275815e+01 10 2.55927762e+00 2.29561004e+01 -1.89959821e+01 11 -1.72353442e+01 -1.10279688e+01 3.08988325e+00 12 -2.76113216e+01 2.86214971e+01 -9.83329999e+00 13 1.16968699e+01 3.81648110e+00 -4.18385734e+01 14 7.11525415e+00 7.41021561e+00 -6.86441474e+00 15 3.61606399e+01 -4.53150984e+00 -2.12683368e+01 16 9.59758213e+00 4.24079769e+01 -2.08489406e+00 17 -1.88096125e+01 -2.20337701e+01 -3.43585344e+00 18 8.64182394e+00 -6.24802668e+00 -6.48650735e+00 19 2.61138057e+00 -1.05451828e+01 1.38855186e+01 20 -2.30205730e+01 6.16132470e-01 2.82098232e+01 21 -1.76379715e+01 -4.16257701e+01 7.66737263e+00 22 5.22564952e+01 -1.56966237e+00 -4.33234041e+00 23 1.77820821e+01 -2.08133688e+01 2.05973232e+01 24 -2.35613096e+01 -7.33461745e+00 4.26283375e+01 25 -4.18392729e+01 -9.70343876e+00 -9.94643040e+00 26 1.88353998e+01 3.22600630e+01 -2.07294125e+00 27 2.35776781e+01 -1.58778486e+01 4.05595736e+01 28 -3.28760525e+01 3.17445108e+01 2.66796966e+01 29 -2.34561757e+01 -4.61235710e+00 -1.31231290e+01 30 2.73616519e+01 4.22292798e+01 1.53533107e+00 31 4.48614945e+01 8.18508554e+00 3.71747160e+01 32 -6.39808140e+00 2.88659891e+01 2.92323237e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ta (Configuration in file "config-T-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 144.11825262677812 Forces: 1 -6.97341437e+00 -9.33851194e+00 -5.49245820e+00 2 -6.35055106e+00 -7.84953190e+00 -2.08839547e+01 3 -1.19367843e+01 -2.26436512e+01 -1.04615525e+01 4 -1.87394873e+01 -8.22287429e+00 -5.10776168e+00 5 -2.84851880e+00 -1.14088109e+01 -1.27728591e+01 6 1.54560383e+01 -1.36081037e+00 -1.66301386e+01 7 2.37507352e+01 -2.14940254e+01 -9.75966064e+00 8 -4.72728362e+00 -1.34217273e+00 -1.32412295e+01 9 -1.82426488e+01 -9.52942177e+00 -1.66275815e+01 10 2.55927762e+00 2.29561004e+01 -1.89959821e+01 11 -1.72353442e+01 -1.10279688e+01 3.08988325e+00 12 -2.76113216e+01 2.86214971e+01 -9.83329999e+00 13 1.16968699e+01 3.81648110e+00 -4.18385734e+01 14 7.11525415e+00 7.41021561e+00 -6.86441474e+00 15 3.61606399e+01 -4.53150984e+00 -2.12683368e+01 16 9.59758213e+00 4.24079769e+01 -2.08489406e+00 17 -1.88096125e+01 -2.20337701e+01 -3.43585344e+00 18 8.64182394e+00 -6.24802668e+00 -6.48650735e+00 19 2.61138057e+00 -1.05451828e+01 1.38855186e+01 20 -2.30205730e+01 6.16132470e-01 2.82098232e+01 21 -1.76379715e+01 -4.16257701e+01 7.66737263e+00 22 5.22564952e+01 -1.56966237e+00 -4.33234041e+00 23 1.77820821e+01 -2.08133688e+01 2.05973232e+01 24 -2.35613096e+01 -7.33461745e+00 4.26283375e+01 25 -4.18392729e+01 -9.70343876e+00 -9.94643040e+00 26 1.88353998e+01 3.22600630e+01 -2.07294125e+00 27 2.35776781e+01 -1.58778486e+01 4.05595736e+01 28 -3.28760525e+01 3.17445108e+01 2.66796966e+01 29 -2.34561757e+01 -4.61235710e+00 -1.31231290e+01 30 2.73616519e+01 4.22292798e+01 1.53533107e+00 31 4.48614945e+01 8.18508554e+00 3.71747160e+01 32 -6.39808140e+00 2.88659891e+01 2.92323237e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 70.18583247467014 Forces: 1 -2.69273835e+00 -5.86526350e+00 -6.62749999e+00 2 -8.28190901e+00 -1.17064581e+01 -1.45024757e+01 3 -4.68234666e+00 -1.74938840e+01 -6.00851383e+00 4 -1.09772233e+01 1.03816483e+00 3.20266029e-01 5 6.18905999e+00 -8.72280458e+00 -1.40828189e+01 6 1.09659349e+01 -5.82639064e+00 -5.67495985e+00 7 1.45932448e+01 -7.23397045e+00 -7.47222899e+00 8 6.41696602e+00 -5.83409862e-01 -3.06227242e+00 9 -1.53527868e+01 -4.69703055e+00 -1.06963596e+01 10 6.72885430e+00 2.06690168e+01 -8.01704982e+00 11 -1.88317449e+00 7.85526681e+00 -1.07599278e+01 12 -9.74263627e+00 1.41823629e+01 -7.90657843e+00 13 4.10296208e+00 1.28240599e+01 -9.95610538e+00 14 6.06098300e+00 7.66004936e+00 -9.59776664e+00 15 1.14806111e+01 -9.97592142e+00 -6.23062639e+00 16 -7.66648623e+00 9.31997448e+00 -9.91525565e+00 17 -9.08741943e+00 -8.50205034e+00 6.74812766e+00 18 -5.51395382e+00 -3.97567199e+00 9.31736586e+00 19 -3.21924618e+00 -1.44233769e+01 5.97203916e+00 20 -1.76700984e+01 -1.22395562e-01 7.12218296e+00 21 -3.85777335e+00 -1.54581198e+01 7.03216427e+00 22 1.06168061e+01 -2.41338407e+00 -2.55837333e+00 23 6.51503012e+00 -5.66071629e+00 7.09741918e+00 24 1.40257868e+01 -2.96736440e+00 1.57932938e+01 25 -1.57513583e+01 -1.31595652e+01 4.94722009e+00 26 4.67340956e+00 1.57367048e+01 2.81184357e+00 27 -7.85714857e+00 8.67853822e+00 1.57550033e+01 28 -8.74778931e+00 1.00942265e+01 1.44443175e+01 29 6.20929311e+00 1.99524115e+00 5.03290676e+00 30 1.39976907e+01 1.58146940e+01 1.23059524e+01 31 9.41684877e+00 2.42043997e+00 9.13257253e+00 32 9.90606900e-01 1.04990380e+01 9.23613744e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 70.18583247467014 Forces: 1 -2.69273835e+00 -5.86526350e+00 -6.62749999e+00 2 -8.28190901e+00 -1.17064581e+01 -1.45024757e+01 3 -4.68234666e+00 -1.74938840e+01 -6.00851383e+00 4 -1.09772233e+01 1.03816483e+00 3.20266029e-01 5 6.18905999e+00 -8.72280458e+00 -1.40828189e+01 6 1.09659349e+01 -5.82639064e+00 -5.67495985e+00 7 1.45932448e+01 -7.23397045e+00 -7.47222899e+00 8 6.41696602e+00 -5.83409862e-01 -3.06227242e+00 9 -1.53527868e+01 -4.69703055e+00 -1.06963596e+01 10 6.72885430e+00 2.06690168e+01 -8.01704982e+00 11 -1.88317449e+00 7.85526681e+00 -1.07599278e+01 12 -9.74263627e+00 1.41823629e+01 -7.90657843e+00 13 4.10296208e+00 1.28240599e+01 -9.95610538e+00 14 6.06098300e+00 7.66004936e+00 -9.59776664e+00 15 1.14806111e+01 -9.97592142e+00 -6.23062639e+00 16 -7.66648623e+00 9.31997448e+00 -9.91525565e+00 17 -9.08741943e+00 -8.50205034e+00 6.74812766e+00 18 -5.51395382e+00 -3.97567199e+00 9.31736586e+00 19 -3.21924618e+00 -1.44233769e+01 5.97203916e+00 20 -1.76700984e+01 -1.22395562e-01 7.12218296e+00 21 -3.85777335e+00 -1.54581198e+01 7.03216427e+00 22 1.06168061e+01 -2.41338407e+00 -2.55837333e+00 23 6.51503012e+00 -5.66071629e+00 7.09741918e+00 24 1.40257868e+01 -2.96736440e+00 1.57932938e+01 25 -1.57513583e+01 -1.31595652e+01 4.94722009e+00 26 4.67340956e+00 1.57367048e+01 2.81184357e+00 27 -7.85714857e+00 8.67853822e+00 1.57550033e+01 28 -8.74778931e+00 1.00942265e+01 1.44443175e+01 29 6.20929311e+00 1.99524115e+00 5.03290676e+00 30 1.39976907e+01 1.58146940e+01 1.23059524e+01 31 9.41684877e+00 2.42043997e+00 9.13257253e+00 32 9.90606900e-01 1.04990380e+01 9.23613744e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zr (Configuration in file "config-F-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 264.4662848825833 Forces: 1 -1.21094509e+01 -1.26187206e+01 -8.10729635e+00 2 2.85926239e-01 -6.25261019e+00 -2.33285124e+01 3 -1.78300202e+01 -1.90801078e+01 -1.02030923e+01 4 -2.03428625e+01 -1.07357948e+01 -4.85760080e+00 5 -1.02514373e+01 -1.48935084e+01 -3.57067690e+01 6 2.65810387e+01 -1.45485709e+01 -2.68527000e+01 7 3.20661647e+01 -2.21516348e+01 1.15618794e+01 8 -4.47937891e+00 1.73422822e+00 -1.52174227e+00 9 -2.55698193e+01 -7.36261485e+00 -3.26535159e+01 10 1.01417650e+01 3.03645231e+01 -3.43878992e+01 11 -7.99195722e+00 -2.04942792e+01 9.65507509e+00 12 -2.76151284e+01 3.60900356e+01 1.25533545e+01 13 -1.01263076e+01 7.71876643e+00 -3.31082490e+01 14 7.05659149e+00 1.02768291e+01 -7.29097702e+00 15 3.76252258e+01 1.50013379e+01 1.05207857e+01 16 1.48473027e+01 3.49919731e+01 -9.98725706e+00 17 -3.06358086e+01 -2.31417100e+01 -5.41517991e+00 18 1.43577543e+01 -4.58256963e+00 -5.58709737e+00 19 7.29909565e+00 -1.78196103e+01 2.17529324e+01 20 -2.40834240e+01 -1.01284030e+01 3.05335282e+01 21 1.42754201e+01 -2.26469712e+01 2.12108280e+01 22 2.09126882e+01 -7.46920896e+00 1.16329169e+01 23 7.78214619e+00 -8.38198722e+00 6.95756564e+00 24 1.28380713e+01 -6.93881328e+00 1.86458601e+01 25 -3.43367868e+01 2.13411923e+01 -6.23646685e+00 26 -1.72545280e+01 3.22784430e+01 1.23446524e+01 27 8.12369153e+00 1.18592911e+01 3.21270563e+01 28 -7.08708062e+00 8.71780254e+00 5.67603829e+00 29 1.51415466e+01 -8.98807339e+00 1.69576870e+01 30 2.16278947e+01 1.74404917e+01 -1.33325919e+01 31 7.92903165e+00 -3.38818515e+00 9.49169003e+00 32 -9.17736461e+00 1.38084595e+01 2.69550975e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zr (Configuration in file "config-T-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 264.4662848825833 Forces: 1 -1.21094509e+01 -1.26187206e+01 -8.10729635e+00 2 2.85926239e-01 -6.25261019e+00 -2.33285124e+01 3 -1.78300202e+01 -1.90801078e+01 -1.02030923e+01 4 -2.03428625e+01 -1.07357948e+01 -4.85760080e+00 5 -1.02514373e+01 -1.48935084e+01 -3.57067690e+01 6 2.65810387e+01 -1.45485709e+01 -2.68527000e+01 7 3.20661647e+01 -2.21516348e+01 1.15618794e+01 8 -4.47937891e+00 1.73422822e+00 -1.52174227e+00 9 -2.55698193e+01 -7.36261485e+00 -3.26535159e+01 10 1.01417650e+01 3.03645231e+01 -3.43878992e+01 11 -7.99195722e+00 -2.04942792e+01 9.65507509e+00 12 -2.76151284e+01 3.60900356e+01 1.25533545e+01 13 -1.01263076e+01 7.71876643e+00 -3.31082490e+01 14 7.05659149e+00 1.02768291e+01 -7.29097702e+00 15 3.76252258e+01 1.50013379e+01 1.05207857e+01 16 1.48473027e+01 3.49919731e+01 -9.98725706e+00 17 -3.06358086e+01 -2.31417100e+01 -5.41517991e+00 18 1.43577543e+01 -4.58256963e+00 -5.58709737e+00 19 7.29909565e+00 -1.78196103e+01 2.17529324e+01 20 -2.40834240e+01 -1.01284030e+01 3.05335282e+01 21 1.42754201e+01 -2.26469712e+01 2.12108280e+01 22 2.09126882e+01 -7.46920896e+00 1.16329169e+01 23 7.78214619e+00 -8.38198722e+00 6.95756564e+00 24 1.28380713e+01 -6.93881328e+00 1.86458601e+01 25 -3.43367868e+01 2.13411923e+01 -6.23646685e+00 26 -1.72545280e+01 3.22784430e+01 1.23446524e+01 27 8.12369153e+00 1.18592911e+01 3.21270563e+01 28 -7.08708062e+00 8.71780254e+00 5.67603829e+00 29 1.51415466e+01 -8.98807339e+00 1.69576870e+01 30 2.16278947e+01 1.74404917e+01 -1.33325919e+01 31 7.92903165e+00 -3.38818515e+00 9.49169003e+00 32 -9.17736461e+00 1.38084595e+01 2.69550975e+01 MIXED STRUCTURE (pbc=False)-- Species = Hf Nb Ta Ti Zr (Configuration in file "config-F-HfNbTaTiZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 454.5963684521018 Forces: 1 -7.22830871e+00 -1.40349235e+01 -1.14716061e+01 2 1.72121149e+00 -1.88972215e+01 -4.77613294e+01 3 7.25916975e-01 -5.80975374e+01 -2.57987800e+01 4 -1.25322248e+02 9.13850072e+00 -5.09425138e+01 5 1.10207375e+01 -2.03484883e+01 -1.67123353e+01 6 9.05610598e+00 2.02842569e+00 -5.57183279e+00 7 1.89514935e+01 -2.34603696e+01 -2.39352113e+01 8 9.99493498e+01 -4.58147520e+01 -1.63292596e+01 9 -7.64542945e+01 -5.19793218e+01 -3.13274138e+01 10 3.97388993e+01 9.34566670e+01 -5.02222029e+01 11 -5.12989202e+01 8.91562667e+01 -4.07636119e+01 12 -2.64666147e+01 2.53705077e+01 1.09411376e+01 13 1.34298294e+01 8.01432687e+00 -2.78806601e+01 14 6.97434476e+00 4.44691837e+00 -1.05006749e+01 15 2.50318422e+01 5.93550802e+01 -3.62026350e+01 16 6.22952795e+01 4.36182148e+01 -5.64141732e+01 17 -3.62919218e+01 -4.69976793e+01 2.54546909e+01 18 3.16775384e+00 6.37983027e+00 3.10346522e+01 19 -1.03287569e+02 -1.09079707e+02 8.85537626e+01 20 -7.92011397e+01 -6.68007178e+01 8.92980355e+01 21 4.91460649e+01 -7.12388749e+01 -2.46108206e+01 22 4.24992835e+01 -2.57866049e+01 3.56289038e+01 23 2.04363677e+01 -1.51923334e+01 1.99858641e+01 24 9.62577274e+01 9.12602906e+01 4.47359342e+01 25 -2.75233803e+01 3.43761092e+01 -1.98222066e+01 26 -9.92491052e+01 8.41383026e+01 2.34817186e+01 27 3.33139968e+01 3.20732148e+01 2.05413833e+01 28 -1.58821501e+01 2.32246041e+01 4.58104961e+00 29 4.75039558e+01 -4.26283535e+01 5.23142828e+01 30 6.36838074e+00 1.94445218e+01 -1.47610411e+01 31 1.12718375e+01 2.20260298e+00 4.26026199e+01 32 4.93452726e+01 -1.73274990e+01 2.18742732e+01 MIXED STRUCTURE (pbc=True)-- Species = Hf Nb Ta Ti Zr (Configuration in file "config-T-HfNbTaTiZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 693.2277624584458 Forces: 1 2.90276426e-01 -5.57634479e+00 -1.03841636e+00 2 -1.87544406e+00 -2.31492788e+01 -1.56945796e+01 3 -6.64502879e+00 -2.80523864e+01 -1.55178602e+01 4 -7.41405567e+01 1.30732399e+01 -4.87677460e+01 5 1.35717697e+01 -6.20425348e+00 1.89723757e+01 6 -1.03944383e+01 -2.85070723e+00 1.38096797e+00 7 1.69091845e+00 -4.25578510e-01 -2.42914563e+01 8 9.67584790e+01 -4.18930996e+01 -1.57682438e+01 9 -9.44073034e+01 -3.56829574e+01 7.77242101e+01 10 1.99981834e+01 1.03165459e+02 -2.45972362e+01 11 -4.86166538e+01 8.72892397e+01 -3.86196832e+01 12 -1.56292485e+01 7.32708417e+00 6.12178144e+00 13 1.96414514e+01 7.12652514e+00 -1.86393497e+01 14 2.51449787e+00 -1.75570975e+01 3.16219088e+00 15 -1.55542655e+01 7.20670807e+01 -4.15238669e+01 16 5.35445535e+01 6.49656839e+00 -5.37735783e+01 17 -2.26136124e+01 -2.71760934e+01 3.17731228e+01 18 -3.15769900e-01 -3.46003911e-01 3.81402307e+01 19 -1.08029328e+02 -9.47590888e+01 6.23461482e+01 20 -5.41658103e+01 -7.04551718e+01 6.24457652e+01 21 6.49148242e+01 -7.15161119e+00 -4.40102621e+01 22 1.49352325e+01 -1.22469168e+01 2.13669184e+01 23 1.79017219e+01 -5.26120784e+00 1.37962830e+01 24 1.07134021e+02 9.91202351e+01 1.48750010e+01 25 -2.33820589e+01 2.74930924e+01 -1.17705236e+01 26 -1.01011014e+02 2.05687687e+01 1.81390731e+01 27 6.08488637e+01 2.18918866e+01 -1.03781715e+02 28 2.06679030e+00 1.25100072e+01 4.86208778e+00 29 6.12228137e+01 -4.55712075e+01 5.80304867e+01 30 2.01664139e+00 9.02455031e+00 -1.31050909e+01 31 -9.71472636e+00 -3.52816240e+00 1.96082026e+01 32 4.74442204e+01 -5.92665701e+01 1.81547621e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1416811== Memcheck, a memory error detector ==1416811== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1416811== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==1416811== Command: python runner2.py MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_001 ==1416811== ==1418145== Warning: invalid file descriptor 1024 in syscall close() ==1418145== Warning: invalid file descriptor 1025 in syscall close() ==1418145== Warning: invalid file descriptor 1026 in syscall close() ==1418145== Warning: invalid file descriptor 1027 in syscall close() ==1418145== Use --log-fd= to select an alternative log fd. ==1418145== Warning: invalid file descriptor 1028 in syscall close() ==1418145== Warning: invalid file descriptor 1029 in syscall close() ==1416811== Mismatched free() / delete / delete [] ==1416811== at 0x483CFBF: operator delete(void*) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==1416811== by 0x12C78438C: MEAMC::ProcessLibraryFile(_IO_FILE*, int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C65754D: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C658C83: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C641DE7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C6455CE: ModelDriverCreateRoutine (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12BEB1F1E: KIM::ModelImplementation::InitializeParameterizedModel(KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, KIM::Collections*) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BEB2E18: KIM::ModelImplementation::ModelCreate(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BEB7762: KIM::ModelImplementation::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::ModelImplementation**) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BE67246: KIM::Model::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::Model**) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BDC76C7: void pybind11::cpp_function::initialize, std::allocator > const&)#21}, pybind11::tuple, KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&, pybind11::name, pybind11::scope, pybind11::sibling, char [115], pybind11::arg, char [115], char [115], char [115], char [115], char [115], char [115]>(pybind11_init_model(pybind11::module_&)::{lambda(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&)#21}&&, pybind11::tuple (*)(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, char const (&) [115], pybind11::arg const&, char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115])::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (KIM_Model_bind.cpp:400) ==1416811== by 0x12BDDD17B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:929) ==1416811== Address 0xa8f7db50 is 0 bytes inside a block of size 1,024 alloc'd ==1416811== at 0x483C583: operator new[](unsigned long) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==1416811== by 0x12C783B11: MEAMC::ProcessLibraryFile(_IO_FILE*, int, std::vector, std::allocator >, std::allocator, std::allocator > > > const&) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C65754D: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C658C83: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C641DE7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C6455CE: ModelDriverCreateRoutine (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12BEB1F1E: KIM::ModelImplementation::InitializeParameterizedModel(KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, KIM::Collections*) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BEB2E18: KIM::ModelImplementation::ModelCreate(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BEB7762: KIM::ModelImplementation::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::ModelImplementation**) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BE67246: KIM::Model::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::Model**) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BDC76C7: void pybind11::cpp_function::initialize, std::allocator > const&)#21}, pybind11::tuple, KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&, pybind11::name, pybind11::scope, pybind11::sibling, char [115], pybind11::arg, char [115], char [115], char [115], char [115], char [115], char [115]>(pybind11_init_model(pybind11::module_&)::{lambda(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&)#21}&&, pybind11::tuple (*)(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, char const (&) [115], pybind11::arg const&, char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115])::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (KIM_Model_bind.cpp:400) ==1416811== by 0x12BDDD17B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:929) ==1416811== ==1416811== Mismatched free() / delete / delete [] ==1416811== at 0x483CFBF: operator delete(void*) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==1416811== by 0x12C77EDBD: MEAMC::ProcessParameterFile(_IO_FILE*, int) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C657578: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C658C83: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C641DE7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C6455CE: ModelDriverCreateRoutine (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12BEB1F1E: KIM::ModelImplementation::InitializeParameterizedModel(KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, KIM::Collections*) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BEB2E18: KIM::ModelImplementation::ModelCreate(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BEB7762: KIM::ModelImplementation::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::ModelImplementation**) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BE67246: KIM::Model::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::Model**) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BDC76C7: void pybind11::cpp_function::initialize, std::allocator > const&)#21}, pybind11::tuple, KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&, pybind11::name, pybind11::scope, pybind11::sibling, char [115], pybind11::arg, char [115], char [115], char [115], char [115], char [115], char [115]>(pybind11_init_model(pybind11::module_&)::{lambda(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&)#21}&&, pybind11::tuple (*)(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, char const (&) [115], pybind11::arg const&, char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115])::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (KIM_Model_bind.cpp:400) ==1416811== by 0x12BDDD17B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:929) ==1416811== Address 0xa8f802b0 is 0 bytes inside a block of size 1,024 alloc'd ==1416811== at 0x483C583: operator new[](unsigned long) (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_memcheck-amd64-linux.so) ==1416811== by 0x12C77EB9B: MEAMC::ProcessParameterFile(_IO_FILE*, int) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C657578: MEAMImplementation::ProcessParameterFiles(KIM::ModelDriverCreate*, int, _IO_FILE* const*) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C658C83: MEAMImplementation::MEAMImplementation(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C641DE7: MEAM::MEAM(KIM::ModelDriverCreate*, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, int*) (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12C6455CE: ModelDriverCreateRoutine (in /mmfs1/scratch/bwaters2/bwaters/job-dc070124-b789-44af-9110-f8b5920a3935-007-5d7a1587-03c8-44cb-8618-ec04e465befc/VC_561022993723_004-and-MO_893505888031_001-1669765229/staged_job_files/repository/md/MEAM_LAMMPS__MD_249792265679_001/libkim-api-model-driver.so) ==1416811== by 0x12BEB1F1E: KIM::ModelImplementation::InitializeParameterizedModel(KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, KIM::Collections*) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BEB2E18: KIM::ModelImplementation::ModelCreate(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BEB7762: KIM::ModelImplementation::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::ModelImplementation**) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BE67246: KIM::Model::Create(KIM::Numbering, KIM::LengthUnit, KIM::EnergyUnit, KIM::ChargeUnit, KIM::TemperatureUnit, KIM::TimeUnit, std::__cxx11::basic_string, std::allocator > const&, int*, KIM::Model**) (in /usr/local/lib/libkim-api.so.2.2.1) ==1416811== by 0x12BDC76C7: void pybind11::cpp_function::initialize, std::allocator > const&)#21}, pybind11::tuple, KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&, pybind11::name, pybind11::scope, pybind11::sibling, char [115], pybind11::arg, char [115], char [115], char [115], char [115], char [115], char [115]>(pybind11_init_model(pybind11::module_&)::{lambda(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&)#21}&&, pybind11::tuple (*)(KIM::Numbering const&, KIM::LengthUnit const&, KIM::EnergyUnit const&, KIM::ChargeUnit const&, KIM::TemperatureUnit const&, KIM::TimeUnit const&, std::__cxx11::basic_string, std::allocator > const&), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, char const (&) [115], pybind11::arg const&, char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115], char const (&) [115])::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (KIM_Model_bind.cpp:400) ==1416811== by 0x12BDDD17B: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:929) ==1416811== ==1416811== ==1416811== HEAP SUMMARY: ==1416811== in use at exit: 2,257,767 bytes in 1,704 blocks ==1416811== total heap usage: 159,220 allocs, 157,516 frees, 189,032,448 bytes allocated ==1416811== ==1416811== LEAK SUMMARY: ==1416811== definitely lost: 0 bytes in 0 blocks ==1416811== indirectly lost: 0 bytes in 0 blocks ==1416811== possibly lost: 180,827 bytes in 103 blocks ==1416811== still reachable: 2,076,908 bytes in 1,600 blocks ==1416811== of which reachable via heuristic: ==1416811== stdstring : 38 bytes in 1 blocks ==1416811== suppressed: 32 bytes in 1 blocks ==1416811== Rerun with --leak-check=full to see details of leaked memory ==1416811== ==1416811== For lists of detected and suppressed errors, rerun with: -s ==1416811== ERROR SUMMARY: 38 errors from 2 contexts (suppressed: 8441 from 575) ================================================================================ 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" Grade: P Comment: No memory leak detected.