Enter a model name: === Verification check vc-memory-leak start (2022-11-30 10:16:18) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_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 = 204.39737582705806 Forces: 1 -6.94858802e+01 -6.03244915e+01 -2.62872365e+00 2 4.84154766e+01 4.25672476e+01 -6.17957878e+01 3 2.05722326e+01 -5.91996495e+01 -1.60082755e+01 4 -5.35140252e+01 2.54036552e+01 -9.01256684e-01 5 -9.52027949e+00 -2.01077998e+01 -9.04407439e+00 6 2.76873956e+01 -1.12879915e+01 -2.27484470e+01 7 1.00760432e+01 -3.77991040e+00 8.92470936e+00 8 3.00568316e+01 -4.22587782e+01 4.04003399e+01 9 -6.63513376e+00 -2.80709555e+00 -1.30024523e+01 10 -1.19691704e+01 1.50465495e+01 -2.32107173e+01 11 2.15403019e+01 3.07255914e+01 -6.78024286e+01 12 -2.82652125e+01 4.89983710e+01 -2.76464237e+01 13 -1.03894682e+01 5.75914870e+00 -9.44066578e+01 14 1.84247022e+01 1.48755537e+01 -3.55407082e+00 15 1.30972335e+01 9.83617319e+00 1.82105895e+01 16 1.59308054e+01 5.85960057e+01 2.36967488e+01 17 -1.07500697e+01 -1.09510989e+01 -1.53977094e+01 18 -1.31728438e+01 -2.21524425e+00 6.25077820e+00 19 -3.37772436e+00 -2.62097913e+01 2.25883467e+01 20 -1.31295588e+01 7.15920470e+00 7.54549314e+00 21 2.05365487e+01 -2.12292612e+01 1.41710187e+01 22 1.84171108e+01 1.10959160e+01 -1.24227782e+00 23 1.26052010e+01 -1.32936360e+01 5.54732709e+00 24 4.29430718e+01 -3.20722845e+01 2.22603855e+01 25 -7.16080488e+01 -2.71322105e+01 1.21237488e+02 26 1.16118839e+01 5.39475860e+00 1.27775659e+01 27 -3.76182320e+01 5.20222535e+01 2.84087485e+01 28 4.93952195e-01 -1.44757758e-01 -4.49561222e+00 29 -1.09987082e+01 -2.13538828e+01 -1.13104334e+01 30 3.29487061e+01 2.23576873e+01 -3.57747596e+01 31 2.75885901e+01 -3.05916534e+01 3.21120278e+01 32 -2.25117318e+01 3.51214211e+01 4.68385405e+01 MIXED STRUCTURE (pbc=True)-- Species = Al C Ti (Configuration in file "config-T-AlCTi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 315.37080919713924 Forces: 1 -7.43635912e+01 -5.24545580e+01 -2.90408629e-01 2 4.26601396e+01 4.90747522e+01 -4.82650115e+01 3 2.14535232e+01 -4.97420155e+01 -9.88579712e+00 4 -5.01885974e+01 2.14951062e+01 1.34281910e+00 5 -1.10500616e+01 -2.80465427e+01 -6.01551516e+00 6 3.34230831e+01 -3.24964621e+00 -1.49542257e+01 7 1.32685870e+01 1.32650067e+00 7.68470073e+00 8 2.90983093e+01 -4.32833021e+01 4.67558611e+01 9 -7.11445956e+00 -1.22267983e+01 -7.27685221e+00 10 -1.05044420e+01 2.62728409e-01 -2.11921080e+01 11 2.62059201e+01 2.95709933e+01 -6.57680837e+01 12 -2.99629948e-01 4.94946985e+01 -3.48874709e+01 13 -1.11072016e+01 6.44846456e+00 -8.33675073e+01 14 2.65763325e+01 3.09256559e+01 1.84759831e+01 15 7.81377588e+00 2.54251322e+00 2.48977921e+01 16 8.70889553e+00 5.34281684e+01 3.07766552e+01 17 -1.44555933e+01 -9.81505984e+00 -2.10664877e+01 18 -1.51565388e+01 -3.22452546e+00 3.37473584e+00 19 5.26001792e+00 -1.17497974e+01 2.46684691e+01 20 -5.94603606e+00 1.05742775e+01 1.47304701e+01 21 1.61059088e+01 -2.24286547e+01 1.14603605e+01 22 7.05441013e+00 1.49550623e+01 -2.02690407e+00 23 1.65411718e+01 -6.16878176e+00 4.88968124e+00 24 4.81737219e+01 -3.63165470e+01 2.80407734e+00 25 -6.35361304e+01 -2.39200949e+01 1.22029645e+02 26 2.53987254e+01 -1.49643437e+01 7.82315775e+00 27 -4.24018825e+01 6.08799895e+01 1.08181946e+01 28 -6.18126675e+00 -5.33974579e-01 -1.55475220e+01 29 -1.70151947e+01 -2.85241080e+01 -1.30100475e+01 30 1.30674131e+01 2.48011650e+01 -3.54341219e+01 31 3.08449287e+01 -4.29116348e+01 1.45278421e+01 32 -4.23342381e+01 3.37803095e+01 3.19276192e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1819523== Memcheck, a memory error detector ==1819523== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1819523== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==1819523== Command: python runner2.py Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 ==1819523== ==1820808== Warning: invalid file descriptor 1024 in syscall close() ==1820808== Warning: invalid file descriptor 1025 in syscall close() ==1820808== Warning: invalid file descriptor 1026 in syscall close() ==1820808== Warning: invalid file descriptor 1027 in syscall close() ==1820808== Use --log-fd= to select an alternative log fd. ==1820808== Warning: invalid file descriptor 1028 in syscall close() ==1820808== Warning: invalid file descriptor 1029 in syscall close() ==1819523== ==1819523== HEAP SUMMARY: ==1819523== in use at exit: 2,257,751 bytes in 1,704 blocks ==1819523== total heap usage: 112,777 allocs, 111,073 frees, 71,737,726 bytes allocated ==1819523== ==1819523== LEAK SUMMARY: ==1819523== definitely lost: 0 bytes in 0 blocks ==1819523== indirectly lost: 0 bytes in 0 blocks ==1819523== possibly lost: 180,827 bytes in 103 blocks ==1819523== still reachable: 2,076,892 bytes in 1,600 blocks ==1819523== of which reachable via heuristic: ==1819523== stdstring : 38 bytes in 1 blocks ==1819523== suppressed: 32 bytes in 1 blocks ==1819523== Rerun with --leak-check=full to see details of leaked memory ==1819523== ==1819523== For lists of detected and suppressed errors, rerun with: -s ==1819523== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 8242 from 573) ================================================================================ 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. === Verification check vc-memory-leak end (2022-11-30 10:16:52) ===