!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 Supported species : Al C Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 76.03311006963004 Forces: 1 -3.83447804e+00 -1.10365363e+01 -1.29033366e+01 2 -2.90240002e+00 3.76628113e+00 -1.22645552e+01 3 1.68024920e+00 -1.53898446e+01 -6.27242913e+00 4 -9.64043299e+00 1.06029008e+01 3.84343522e+00 5 2.53435700e+00 -1.20102573e+01 -5.63819471e+00 6 7.25047765e+00 1.50434427e+00 -9.38346708e+00 7 9.16690197e+00 -2.13416724e+01 -1.41563109e+01 8 -1.07325997e+01 -1.21173431e+01 -3.42325835e+00 9 -7.50235392e+00 -8.91010825e+00 -1.59531516e+01 10 4.23841293e-01 1.25378284e+01 -1.48450647e+01 11 -7.48053559e+00 -6.12676802e+00 -5.60557844e+00 12 -1.30688100e+01 1.32094669e+01 8.14486352e+00 13 -1.25539434e+01 -2.52311989e+00 -3.71254778e+01 14 1.02706624e+01 1.20896740e+01 -5.60647675e+00 15 3.72407827e+01 5.82122684e-01 1.35633114e+01 16 5.95426608e+00 2.34405258e+01 3.81135275e+00 17 -1.55004628e+01 -9.76320618e+00 2.11631954e+00 18 5.70787148e-01 8.20277628e+00 4.21896462e-02 19 1.93995015e+00 -1.34404845e+01 1.35249758e+01 20 -7.27452707e+00 4.01413039e+00 7.42401850e+00 21 -4.65944357e+00 -1.42978302e+01 8.18032587e+00 22 1.95104818e+01 1.08748677e+01 1.29108023e+01 23 4.45577024e+00 -2.97219369e+00 7.77284618e+00 24 2.00860432e+00 -3.26554569e+00 1.15506026e+01 25 -1.29764021e+01 8.70378896e-01 4.54619109e+00 26 -7.20010033e+00 1.76551043e+01 -3.85246583e+00 27 6.76485226e-01 -1.62681731e+01 1.30065543e+01 28 -1.74582466e+01 1.38416757e+01 4.86144914e+00 29 -9.93285764e-02 -3.51674714e+00 6.85152558e+00 30 1.06131388e+01 1.31042108e+01 -5.66329906e+00 31 1.31997006e+01 -7.49397352e+00 1.41067178e+01 32 5.38760824e+00 1.41775159e+01 1.64355850e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 76.03311006963004 Forces: 1 -3.83447804e+00 -1.10365363e+01 -1.29033366e+01 2 -2.90240002e+00 3.76628113e+00 -1.22645552e+01 3 1.68024920e+00 -1.53898446e+01 -6.27242913e+00 4 -9.64043299e+00 1.06029008e+01 3.84343522e+00 5 2.53435700e+00 -1.20102573e+01 -5.63819471e+00 6 7.25047765e+00 1.50434427e+00 -9.38346708e+00 7 9.16690197e+00 -2.13416724e+01 -1.41563109e+01 8 -1.07325997e+01 -1.21173431e+01 -3.42325835e+00 9 -7.50235392e+00 -8.91010825e+00 -1.59531516e+01 10 4.23841293e-01 1.25378284e+01 -1.48450647e+01 11 -7.48053559e+00 -6.12676802e+00 -5.60557844e+00 12 -1.30688100e+01 1.32094669e+01 8.14486352e+00 13 -1.25539434e+01 -2.52311989e+00 -3.71254778e+01 14 1.02706624e+01 1.20896740e+01 -5.60647675e+00 15 3.72407827e+01 5.82122684e-01 1.35633114e+01 16 5.95426608e+00 2.34405258e+01 3.81135275e+00 17 -1.55004628e+01 -9.76320618e+00 2.11631954e+00 18 5.70787148e-01 8.20277628e+00 4.21896462e-02 19 1.93995015e+00 -1.34404845e+01 1.35249758e+01 20 -7.27452707e+00 4.01413039e+00 7.42401850e+00 21 -4.65944357e+00 -1.42978302e+01 8.18032587e+00 22 1.95104818e+01 1.08748677e+01 1.29108023e+01 23 4.45577024e+00 -2.97219369e+00 7.77284618e+00 24 2.00860432e+00 -3.26554569e+00 1.15506026e+01 25 -1.29764021e+01 8.70378896e-01 4.54619109e+00 26 -7.20010033e+00 1.76551043e+01 -3.85246583e+00 27 6.76485226e-01 -1.62681731e+01 1.30065543e+01 28 -1.74582466e+01 1.38416757e+01 4.86144914e+00 29 -9.93285764e-02 -3.51674714e+00 6.85152558e+00 30 1.06131388e+01 1.31042108e+01 -5.66329906e+00 31 1.31997006e+01 -7.49397352e+00 1.41067178e+01 32 5.38760824e+00 1.41775159e+01 1.64355850e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -61.213596989503664 Forces: 1 -1.14244874e+00 3.48351110e-01 4.58212149e-01 2 2.94720874e-01 -2.45814248e+00 -5.77630927e-01 3 2.65542063e+00 5.77130920e+00 4.02795442e-01 4 -2.66840301e+00 -3.88274920e+00 1.44922857e-01 5 5.75165630e+00 2.00316729e+00 5.16503500e+00 6 -4.51137965e+00 -1.57826253e+00 1.73299428e+00 7 -9.02546203e+00 1.44946376e+00 2.80034175e-01 8 -6.30461519e-01 5.34811513e+00 -8.22424291e+00 9 -2.23887637e+00 1.24190343e+00 -4.97043122e+00 10 5.49036104e+00 -6.49607317e+00 1.25763575e+00 11 1.82309517e+00 -7.66088045e+00 4.05443201e+00 12 5.44394168e+00 1.19113973e+00 -2.83082133e+00 13 -7.02454706e+00 4.33150522e+00 1.13392249e+01 14 -4.64978126e+00 -1.96573616e+00 2.62100448e+00 15 4.58966295e+00 -1.64791525e+00 1.28545492e+00 16 -1.20549685e+00 -1.45157971e+00 3.16348914e+00 17 2.55702231e+00 5.89722334e+00 5.61775230e+00 18 3.30827835e+00 -7.74716641e-02 -3.03278773e+00 19 2.57393101e+00 -7.66894449e-02 -2.52765130e+00 20 6.35675846e+00 2.78087161e+00 -6.81788549e+00 21 8.44234643e-02 4.60193096e+00 6.50832376e-01 22 -2.88737241e+00 -7.44410081e+00 1.15052848e+01 23 2.43235942e+00 8.29202419e+00 -8.18887213e+00 24 -1.80521346e+00 -5.52239047e+00 -3.52412671e+00 25 5.20581884e+00 4.52131537e+00 7.82201970e+00 26 -1.41691668e+00 -8.51129780e-01 1.01967216e+01 27 -8.68198907e+00 -5.24949895e+00 -6.05410669e+00 28 4.77031013e+00 -5.80214321e+00 -8.13462370e+00 29 -3.74470949e+00 3.47940979e+00 -6.81460863e+00 30 3.47565854e-02 -6.18824640e-01 -1.66861900e+00 31 3.20939898e+00 -1.07919609e+00 -1.03198031e+00 32 -4.94885860e+00 2.60505388e+00 -3.29945780e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -61.213596989503664 Forces: 1 -1.14244874e+00 3.48351110e-01 4.58212149e-01 2 2.94720874e-01 -2.45814248e+00 -5.77630927e-01 3 2.65542063e+00 5.77130920e+00 4.02795442e-01 4 -2.66840301e+00 -3.88274920e+00 1.44922857e-01 5 5.75165630e+00 2.00316729e+00 5.16503500e+00 6 -4.51137965e+00 -1.57826253e+00 1.73299428e+00 7 -9.02546203e+00 1.44946376e+00 2.80034175e-01 8 -6.30461519e-01 5.34811513e+00 -8.22424291e+00 9 -2.23887637e+00 1.24190343e+00 -4.97043122e+00 10 5.49036104e+00 -6.49607317e+00 1.25763575e+00 11 1.82309517e+00 -7.66088045e+00 4.05443201e+00 12 5.44394168e+00 1.19113973e+00 -2.83082133e+00 13 -7.02454706e+00 4.33150522e+00 1.13392249e+01 14 -4.64978126e+00 -1.96573616e+00 2.62100448e+00 15 4.58966295e+00 -1.64791525e+00 1.28545492e+00 16 -1.20549685e+00 -1.45157971e+00 3.16348914e+00 17 2.55702231e+00 5.89722334e+00 5.61775230e+00 18 3.30827835e+00 -7.74716641e-02 -3.03278773e+00 19 2.57393101e+00 -7.66894449e-02 -2.52765130e+00 20 6.35675846e+00 2.78087161e+00 -6.81788549e+00 21 8.44234643e-02 4.60193096e+00 6.50832376e-01 22 -2.88737241e+00 -7.44410081e+00 1.15052848e+01 23 2.43235942e+00 8.29202419e+00 -8.18887213e+00 24 -1.80521346e+00 -5.52239047e+00 -3.52412671e+00 25 5.20581884e+00 4.52131537e+00 7.82201970e+00 26 -1.41691668e+00 -8.51129780e-01 1.01967216e+01 27 -8.68198907e+00 -5.24949895e+00 -6.05410669e+00 28 4.77031013e+00 -5.80214321e+00 -8.13462370e+00 29 -3.74470949e+00 3.47940979e+00 -6.81460863e+00 30 3.47565854e-02 -6.18824640e-01 -1.66861900e+00 31 3.20939898e+00 -1.07919609e+00 -1.03198031e+00 32 -4.94885860e+00 2.60505388e+00 -3.29945780e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 111.64254724341734 Forces: 1 -4.33081104e+00 -6.61630563e+00 -4.70781267e+00 2 1.06613423e+00 -1.04924020e+01 -1.50072984e+01 3 -7.88470488e+00 -1.85966265e+01 -5.97443169e+00 4 -1.46455603e+01 -8.67081477e+00 1.86267545e+00 5 -2.30426178e+00 -8.06329513e+00 -9.98284653e+00 6 1.29421535e+01 -4.70942876e+00 -1.04192604e+01 7 2.74226833e+01 -2.41402279e+01 -6.10892184e+00 8 -1.27010169e+01 9.12568697e+00 -1.41099946e+01 9 -1.13710552e+01 6.30618713e+00 -1.60042147e+01 10 -4.16186875e+00 1.05858748e+01 -1.78271330e+01 11 -1.15120502e+01 -1.08059123e+01 -2.94134044e+00 12 -2.37406232e+01 2.05889170e+01 -1.43150604e+01 13 -1.44706645e+00 -8.68189941e-01 -2.76905368e+01 14 7.81916233e+00 8.55751641e+00 -7.27182201e+00 15 3.30669292e+01 -1.18064902e+01 -2.57702655e+01 16 6.37468801e+00 3.54986356e+01 -2.34252705e+00 17 -1.29191311e+01 -1.53144792e+01 -7.35831492e+00 18 1.59237870e+00 -5.59433640e+00 1.89725072e+00 19 4.77860450e+00 -6.28478653e+00 9.45397110e+00 20 -1.21028154e+01 5.56894405e+00 1.59110141e+01 21 -1.22440604e+01 -2.79775210e+01 1.10234244e+01 22 3.48389073e+01 1.96343791e+00 -3.04268069e+00 23 1.07533516e+01 -1.33475346e+01 1.37745685e+01 24 -2.41552680e+01 -9.95178861e+00 2.93775697e+01 25 -2.91648258e+01 -8.63468969e+00 -4.52680137e-01 26 1.82420056e+01 2.11730655e+01 1.00934734e+01 27 1.27003551e+01 -1.49160792e+01 2.35626622e+01 28 -2.33540381e+01 2.29399929e+01 1.66707909e+01 29 -2.20105197e+01 -1.10761983e+01 2.67907437e+00 30 2.30042656e+01 4.06107770e+01 1.80466750e+01 31 3.64357561e+01 1.47460497e+01 2.04006878e+01 32 -9.87697730e-01 2.02020216e+01 1.65733042e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 111.64254724341734 Forces: 1 -4.33081104e+00 -6.61630563e+00 -4.70781267e+00 2 1.06613423e+00 -1.04924020e+01 -1.50072984e+01 3 -7.88470488e+00 -1.85966265e+01 -5.97443169e+00 4 -1.46455603e+01 -8.67081477e+00 1.86267545e+00 5 -2.30426178e+00 -8.06329513e+00 -9.98284653e+00 6 1.29421535e+01 -4.70942876e+00 -1.04192604e+01 7 2.74226833e+01 -2.41402279e+01 -6.10892184e+00 8 -1.27010169e+01 9.12568697e+00 -1.41099946e+01 9 -1.13710552e+01 6.30618713e+00 -1.60042147e+01 10 -4.16186875e+00 1.05858748e+01 -1.78271330e+01 11 -1.15120502e+01 -1.08059123e+01 -2.94134044e+00 12 -2.37406232e+01 2.05889170e+01 -1.43150604e+01 13 -1.44706645e+00 -8.68189941e-01 -2.76905368e+01 14 7.81916233e+00 8.55751641e+00 -7.27182201e+00 15 3.30669292e+01 -1.18064902e+01 -2.57702655e+01 16 6.37468801e+00 3.54986356e+01 -2.34252705e+00 17 -1.29191311e+01 -1.53144792e+01 -7.35831492e+00 18 1.59237870e+00 -5.59433640e+00 1.89725072e+00 19 4.77860450e+00 -6.28478653e+00 9.45397110e+00 20 -1.21028154e+01 5.56894405e+00 1.59110141e+01 21 -1.22440604e+01 -2.79775210e+01 1.10234244e+01 22 3.48389073e+01 1.96343791e+00 -3.04268069e+00 23 1.07533516e+01 -1.33475346e+01 1.37745685e+01 24 -2.41552680e+01 -9.95178861e+00 2.93775697e+01 25 -2.91648258e+01 -8.63468969e+00 -4.52680137e-01 26 1.82420056e+01 2.11730655e+01 1.00934734e+01 27 1.27003551e+01 -1.49160792e+01 2.35626622e+01 28 -2.33540381e+01 2.29399929e+01 1.66707909e+01 29 -2.20105197e+01 -1.10761983e+01 2.67907437e+00 30 2.30042656e+01 4.06107770e+01 1.80466750e+01 31 3.64357561e+01 1.47460497e+01 2.04006878e+01 32 -9.87697730e-01 2.02020216e+01 1.65733042e+01 MIXED STRUCTURE (pbc=False)-- Species = Al C Ti (Configuration in file "config-F-AlCTi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 91.97601853459955 Forces: 1 -2.49210230e+01 -2.44232242e+01 -8.22124488e+00 2 1.01890224e+01 3.79982559e+01 -6.48881891e+01 3 -5.42049946e+00 -4.71114349e+01 -3.23967690e+00 4 -3.20791276e+01 -2.75135048e+00 3.56125759e+01 5 -2.13347794e+01 -2.62821684e+01 -2.62459237e+01 6 1.21382572e+01 -4.87878800e+00 -1.05344172e+01 7 1.89755494e+01 -5.95968643e+00 2.01219418e+01 8 2.47496732e+01 2.84212572e+01 1.86564486e+01 9 -5.04796524e+00 9.41222180e+00 -2.63104103e+01 10 8.40470117e-01 1.34132379e+01 -1.72146725e+01 11 1.04045653e+01 -1.18459799e+01 -2.68049513e+01 12 -2.81870500e+01 2.95564183e+01 -1.37628327e+01 13 -1.13510706e+01 -2.46500154e+00 -3.14922749e+01 14 6.78803686e+00 3.50632738e+00 -5.44032518e-01 15 8.05496584e+00 6.89833147e+00 1.85933446e+01 16 8.74661308e+00 3.92602996e+01 -1.74731537e+01 17 -9.35492666e+00 -1.64313240e+00 7.77756057e+00 18 2.41486359e+00 -1.46663194e+01 3.21180316e+00 19 -1.68869633e+01 -2.79054998e+01 -7.73896259e-01 20 -9.14853835e+00 -1.20434101e+01 -7.75270152e+00 21 1.15481752e+01 -6.38693130e+00 1.57864468e+01 22 1.45261166e+01 1.56804517e+01 -3.31210860e+00 23 1.15498654e+01 -1.19483025e+01 1.29130241e+01 24 2.28872238e+01 1.35220609e+01 1.62362112e+01 25 -3.32234511e+01 -9.77198974e+00 4.22393930e+01 26 8.79543169e+00 1.37681151e+01 2.07271785e+01 27 -3.76734713e+00 8.29120958e+00 1.63616956e+01 28 3.73094080e+00 1.84852386e+00 -4.46616829e+00 29 1.01012429e+01 -2.28515291e+01 2.16400157e+01 30 1.22803210e+01 6.35273839e+00 -1.06767027e+01 31 1.22809327e+01 -1.44082528e+01 1.11958548e+01 32 -1.02795252e+01 1.94135520e+01 1.26398627e+01 MIXED STRUCTURE (pbc=True)-- Species = Al C Ti (Configuration in file "config-T-AlCTi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 173.2061369455708 Forces: 1 -2.47889399e+01 -1.81106536e+01 -8.79744203e+00 2 2.44104491e+00 4.54301250e+01 -5.60300645e+01 3 -2.69252684e+00 -4.32406880e+01 4.98644575e+00 4 -2.80764928e+01 -5.03091740e-01 3.62437261e+01 5 -1.96923257e+01 -3.15554645e+01 -2.23784108e+01 6 1.50122765e+01 4.55395968e+00 -7.06290921e+00 7 1.64962742e+01 -3.29803624e+00 1.82665522e+01 8 2.53215114e+01 2.81311297e+01 2.11132127e+01 9 -7.52079840e+00 4.94382207e+00 -2.28827935e+01 10 4.08194085e+00 3.49747327e+00 -1.31767823e+01 11 9.28195410e+00 -1.37407444e+01 -2.67522500e+01 12 -9.11765501e+00 2.88066574e+01 -2.46380310e+01 13 -1.25183472e+01 -6.52270939e+00 -2.29977587e+01 14 4.46220661e+00 1.08701017e+01 2.88794332e+00 15 4.81054170e+00 1.42951090e+00 1.83402782e+01 16 5.32988854e+00 3.47412171e+01 -1.36472532e+01 17 -1.16781767e+01 -1.56758507e+00 6.84090598e-01 18 -3.58885000e-01 -1.52818359e+01 2.83530769e+00 19 -1.97832437e+01 -2.59260101e+01 -5.18402786e+00 20 -7.50825120e-01 -2.65986502e+00 4.72415436e+00 21 7.45876588e+00 1.45147966e+00 1.32422860e+01 22 5.56896011e+00 2.12400678e+01 -8.20978703e+00 23 1.10758423e+01 -1.25843139e+01 1.26634066e+01 24 2.92606825e+01 1.82626076e+01 3.24422277e+00 25 -2.44744578e+01 -1.21838211e+01 4.47902013e+01 26 2.14972370e+01 -2.46441393e+00 1.96475593e+01 27 -5.61253296e+00 7.81903650e+00 4.55374332e+00 28 -1.18966103e+00 2.82092798e+00 -1.54393232e+01 29 9.32103754e+00 -3.52451508e+01 2.41234617e+01 30 -4.92526968e+00 1.41921181e+01 1.80772837e+00 31 1.41141420e+01 -1.97039504e+01 5.26994324e+00 32 -1.23541685e+01 1.63980996e+01 7.77256970e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==23841== Memcheck, a memory error detector ==23841== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==23841== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==23841== Command: python runner2.py Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 ==23841== ==23899== Warning: invalid file descriptor 4096 in syscall close() ==23899== Warning: invalid file descriptor 4097 in syscall close() ==23899== Warning: invalid file descriptor 4098 in syscall close() ==23899== Warning: invalid file descriptor 4099 in syscall close() ==23899== Use --log-fd= to select an alternative log fd. ==23899== Warning: invalid file descriptor 4100 in syscall close() ==23899== Warning: invalid file descriptor 4101 in syscall close() ==23841== ==23841== HEAP SUMMARY: ==23841== in use at exit: 2,203,191 bytes in 1,644 blocks ==23841== total heap usage: 115,299 allocs, 113,655 frees, 69,811,523 bytes allocated ==23841== ==23841== LEAK SUMMARY: ==23841== definitely lost: 0 bytes in 0 blocks ==23841== indirectly lost: 0 bytes in 0 blocks ==23841== possibly lost: 198,622 bytes in 101 blocks ==23841== still reachable: 2,004,537 bytes in 1,542 blocks ==23841== suppressed: 32 bytes in 1 blocks ==23841== Rerun with --leak-check=full to see details of leaked memory ==23841== ==23841== For lists of detected and suppressed errors, rerun with: -s ==23841== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 9374 from 545) ================================================================================ 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.