!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000 Supported species : Cr O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 18505.808099792062 Forces: 1 -1.24170518e+02 -1.14282253e+02 -1.21603110e+02 2 -3.79737273e+01 -4.98780042e+01 -1.88344989e+02 3 -4.86707973e+01 -1.83354129e+02 -4.23563430e+01 4 -1.84605601e+02 -2.98887056e+01 -4.78746465e+01 5 3.51571284e+01 -1.64429015e+02 -1.36886355e+02 6 1.41759592e+02 -5.02887071e+01 -1.55161969e+02 7 1.44594909e+02 -1.68882403e+02 -5.98649139e+01 8 4.78815929e+01 -6.43937625e+01 -4.98294760e+01 9 -1.33331331e+02 3.66566314e+01 -1.72482502e+02 10 -3.88313145e+01 1.70226614e+02 -1.62430848e+02 11 -7.48251221e+01 2.49070468e+01 -6.22617252e+01 12 -1.62825713e+02 1.49649719e+02 -4.36227012e+01 13 5.59217290e+01 3.86871179e+01 -2.06067216e+02 14 1.33207045e+02 1.29468743e+02 -1.19739533e+02 15 2.03617086e+02 4.52490657e+01 -4.81051093e+01 16 3.74660504e+01 2.07896260e+02 -3.58407934e+01 17 -1.61371430e+02 -1.37657043e+02 3.35973630e+01 18 -5.69726924e+01 -5.78967969e+01 5.29982579e+01 19 -3.35831199e+01 -1.61328634e+02 1.38764184e+02 20 -1.43961972e+02 -3.20462944e+01 1.45802621e+02 21 4.31935865e+01 -1.83462286e+02 6.41371460e+01 22 2.04753759e+02 -3.75022256e+01 5.40127159e+01 23 1.23585610e+02 -9.86823432e+01 1.30059697e+02 24 3.26620929e+01 -4.59101333e+01 1.89570790e+02 25 -1.82170888e+02 4.73234407e+01 4.03188088e+01 26 -4.64153433e+01 1.99602478e+02 4.74092980e+01 27 -5.45740807e+01 2.19754335e+01 1.81926955e+02 28 -1.44769843e+02 1.30128629e+02 1.25541410e+02 29 5.22779546e+01 3.99620422e+01 7.40964512e+01 30 1.65652453e+02 1.56185201e+02 4.35885485e+01 31 1.57266137e+02 3.59132634e+01 1.55814926e+02 32 5.00567682e+01 1.46051050e+02 1.74833057e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14054.93609992867 Forces: 1 -1.23615300e+02 -1.13795786e+02 -1.21108070e+02 2 -3.78472414e+01 -4.96667112e+01 -1.87772188e+02 3 -4.84479499e+01 -1.82789132e+02 -4.22125190e+01 4 -1.84019766e+02 -2.97264059e+01 -4.76594595e+01 5 3.50149075e+01 -1.63898190e+02 -1.36407896e+02 6 1.41222176e+02 -5.00560497e+01 -1.54603977e+02 7 1.44119919e+02 -1.68414718e+02 -5.97324347e+01 8 4.76637522e+01 -6.42694231e+01 -4.96855234e+01 9 -1.32871023e+02 3.64379830e+01 -1.71919344e+02 10 -3.87057549e+01 1.69697246e+02 -1.61940464e+02 11 -7.46570385e+01 2.47345687e+01 -6.20648401e+01 12 -1.62289910e+02 1.49147152e+02 -4.33967796e+01 13 5.57048881e+01 3.84649632e+01 -2.05605431e+02 14 1.32662352e+02 1.28937302e+02 -1.19254872e+02 15 2.03140683e+02 4.50441097e+01 -4.79213217e+01 16 3.73389998e+01 2.07403184e+02 -3.56681939e+01 17 -1.60810539e+02 -1.37133813e+02 3.34145033e+01 18 -5.67813326e+01 -5.76755642e+01 5.28274479e+01 19 -3.33743093e+01 -1.60770662e+02 1.38287162e+02 20 -1.43417824e+02 -3.18225133e+01 1.45260650e+02 21 4.29579982e+01 -1.82921684e+02 6.39370362e+01 22 2.04162649e+02 -3.72710360e+01 5.38926378e+01 23 1.23023858e+02 -9.82177323e+01 1.29523670e+02 24 3.25376501e+01 -4.57307376e+01 1.88989468e+02 25 -1.81695324e+02 4.70996448e+01 4.01894259e+01 26 -4.62893619e+01 1.99084207e+02 4.72082898e+01 27 -5.43494150e+01 2.17290766e+01 1.81385893e+02 28 -1.44281080e+02 1.29644479e+02 1.25007889e+02 29 5.20930692e+01 3.97665322e+01 7.39441088e+01 30 1.65096571e+02 1.55678523e+02 4.34477597e+01 31 1.56789601e+02 3.57084837e+01 1.55347759e+02 32 4.99240937e+01 1.45582702e+02 1.74289614e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8192.97764619987 Forces: 1 -6.03499169e+01 -5.69188560e+01 -6.16286124e+01 2 -2.13124386e+01 -2.71882088e+00 -9.41693540e+01 3 -9.73551551e+00 -9.12993533e+01 -1.16026584e+01 4 -1.02063296e+02 -1.27675133e+01 -2.22258822e+01 5 2.67115750e+01 -7.77289358e+01 -6.30037775e+01 6 6.58610536e+01 -1.67506493e+01 -7.19637142e+01 7 6.22187372e+01 -7.81432527e+01 -2.05881290e+01 8 3.00737259e+01 -3.37324835e+01 -2.54368097e+01 9 -7.21205337e+01 1.01742575e+01 -6.87705012e+01 10 -2.53321037e+01 7.41094277e+01 -7.60584521e+01 11 -2.90304530e+01 3.31481455e+01 -3.57477958e+01 12 -6.82228824e+01 7.45903969e+01 -1.19577631e+01 13 2.49979715e+01 1.56530556e+01 -9.24945728e+01 14 5.90518802e+01 5.30876251e+01 -5.25025838e+01 15 8.70731864e+01 2.40312783e+01 -2.08724334e+01 16 3.00988965e+01 9.38225802e+01 -1.96417351e+01 17 -6.30032994e+01 -7.88530647e+01 1.54806883e+01 18 -2.03568165e+01 -2.97449343e+01 3.97969017e+01 19 -5.56171827e+01 -7.35251926e+01 8.72847807e+01 20 -6.37868475e+01 -2.28778955e+01 7.66156363e+01 21 2.18206600e+01 -1.09765474e+02 -3.53874033e+01 22 9.09079458e+01 -1.83049490e+01 1.57575988e+01 23 9.30975101e+01 -7.81284998e+01 8.35590675e+01 24 -7.98325332e-02 4.07052110e+01 9.20656384e+01 25 -9.22326622e+01 2.67865537e+01 2.51930710e+01 26 -3.00390174e+01 8.84090591e+01 1.71472162e+01 27 -1.41330132e+01 1.25143963e+01 8.65017084e+01 28 -4.94205089e+01 5.48976545e+01 5.83321185e+01 29 3.06642329e+01 2.49974618e+01 3.60467313e+01 30 6.91065488e+01 6.92546784e+01 1.56972969e+01 31 6.90722796e+01 1.92640992e+01 6.59086298e+01 32 1.60801164e+01 6.58139940e+01 6.86650940e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6215.113071195749 Forces: 1 -6.01264241e+01 -5.66960556e+01 -6.13718991e+01 2 -2.12353776e+01 -2.62401593e+00 -9.39110938e+01 3 -9.63092887e+00 -9.11002176e+01 -1.15047054e+01 4 -1.01818055e+02 -1.26807062e+01 -2.21575449e+01 5 2.66577364e+01 -7.74986122e+01 -6.27649995e+01 6 6.56030708e+01 -1.66490206e+01 -7.17240886e+01 7 6.19808673e+01 -7.79446278e+01 -2.05156326e+01 8 2.99933324e+01 -3.36697015e+01 -2.53489580e+01 9 -7.18605795e+01 1.00932612e+01 -6.85667555e+01 10 -2.52736444e+01 7.38869546e+01 -7.58395096e+01 11 -2.89779668e+01 3.30809003e+01 -3.56779004e+01 12 -6.79836542e+01 7.43695032e+01 -1.18706953e+01 13 2.49354849e+01 1.55810819e+01 -9.22327057e+01 14 5.88231549e+01 5.28784696e+01 -5.22902567e+01 15 8.68267513e+01 2.39810385e+01 -2.08149338e+01 16 3.00374050e+01 9.35836294e+01 -1.95703065e+01 17 -6.27628314e+01 -7.86110316e+01 1.54050404e+01 18 -2.02595963e+01 -2.96944081e+01 3.97400979e+01 19 -5.55639653e+01 -7.32785826e+01 8.70610714e+01 20 -6.35494300e+01 -2.27771813e+01 7.64031844e+01 21 2.17485299e+01 -1.09531368e+02 -3.55199575e+01 22 9.06378184e+01 -1.82043218e+01 1.56754237e+01 23 9.28856976e+01 -7.79209412e+01 8.33358509e+01 24 -1.73155064e-01 4.08005697e+01 9.18516002e+01 25 -9.19689015e+01 2.67212491e+01 2.50900063e+01 26 -2.99434314e+01 8.81706480e+01 1.70755313e+01 27 -1.40497556e+01 1.24144820e+01 8.62815047e+01 28 -4.92075248e+01 5.46533682e+01 5.80716416e+01 29 3.05812907e+01 2.48892166e+01 3.59693049e+01 30 6.88654941e+01 6.90103720e+01 1.55975141e+01 31 6.88101139e+01 1.92081988e+01 6.56964454e+01 32 1.59984740e+01 6.55578486e+01 6.84277255e+01 MIXED STRUCTURE (pbc=False)-- Species = Cr O (Configuration in file "config-F-CrO.xyz") ----------------------------------------------------------------------------------------------------- Energy = 59.1255362240541 Forces: 1 1.07708365e+01 -3.76358424e+01 -1.87693250e+01 2 -1.85668813e+01 4.77319755e+01 8.14080217e+00 3 -1.74048596e+01 -4.37081352e+00 -2.27319658e+01 4 -1.20967284e+01 -5.30184240e+01 -2.70349143e+01 5 3.91743882e+01 2.75693209e+00 -6.69838433e+00 6 -1.25441602e+01 -2.28817450e+01 -3.82680631e+01 7 -1.04062110e+01 -5.47075580e+01 4.41405467e+01 8 6.30117849e+00 4.10685345e+01 -4.81907589e+01 9 2.77188450e+01 -1.19723377e+01 1.46283834e+01 10 -5.50405257e+01 3.66894129e+01 -3.01332643e+01 11 1.36045318e+01 -6.84436344e+00 4.33564469e+00 12 1.24557975e+01 -2.56636920e+01 -8.10827557e+00 13 -1.24022667e+01 -1.54635118e+01 -7.00198919e+01 14 -2.66016044e+01 -3.01340206e+01 2.10606377e+01 15 5.12102717e+01 -1.33791333e+01 5.69283820e+01 16 3.22841585e+00 6.44443570e+01 3.99857567e+01 17 -2.27414802e+01 2.46122312e+01 1.94846204e+01 18 -3.60924154e+01 5.06373997e+01 4.38263452e+01 19 8.35214564e+00 -5.37163885e+01 -1.53908205e+01 20 -3.50204989e+01 -1.71537329e+01 5.30011101e+00 21 1.39244548e+01 -1.82886492e+01 2.78051877e+01 22 3.27861582e+01 7.52238383e+00 -3.46039521e+00 23 3.05017146e+01 -2.31713645e+01 -1.25446726e+01 24 1.48297871e+01 3.64447167e+01 -1.53278140e+01 25 -3.53367045e+01 6.44216088e+01 1.96302724e+01 26 8.13607687e+00 -2.90091376e+01 -3.21413130e+01 27 2.54515789e+01 6.59406449e+01 2.48425115e+01 28 -4.17478709e+00 -3.19757115e+01 -3.19980358e+00 29 -1.47966106e+01 1.32111648e+01 -7.46675407e+00 30 7.46020315e+00 1.22006936e+01 4.26143690e+01 31 1.01075343e-01 -9.61163448e+00 -4.00633738e+00 32 7.21827418e+00 -8.68399485e+00 -9.23081695e+00 MIXED STRUCTURE (pbc=True)-- Species = Cr O (Configuration in file "config-T-CrO.xyz") ----------------------------------------------------------------------------------------------------- Energy = -560.7690352183503 Forces: 1 3.46783920e+01 -3.42365609e+01 2.73786752e+01 2 -3.33585236e+01 3.59520107e+01 -1.88461744e+01 3 -1.39269106e+01 -1.72409302e+01 -5.50081692e+01 4 2.71469828e+01 -4.43626434e+01 1.99104798e+01 5 3.01520499e+01 -7.26447224e+00 -1.22398639e+01 6 -3.21155366e+01 7.77915061e+00 5.38797662e+00 7 -2.73777369e+01 -4.54524065e+01 6.93712380e+01 8 1.54508736e+01 2.94479605e+01 -5.93956892e+01 9 1.04017647e+01 -3.48012844e+01 2.08091617e+01 10 -9.04697409e+00 2.20423239e+01 -3.98955277e-01 11 3.45019276e+01 6.93030823e-01 2.33493860e+01 12 -2.40563258e+01 -3.27282094e+01 -2.58348680e+01 13 -5.75387102e+00 1.47937475e+01 -5.37485610e+01 14 -6.57433872e+00 1.57994626e+01 1.68540784e+01 15 1.64985970e+01 8.80759136e+00 5.03995440e+01 16 -1.20754524e+01 5.96667675e+01 5.05805415e+01 17 -3.76138134e+01 2.91007641e+01 1.78524915e+01 18 -3.79363614e+01 4.90707064e+01 3.69060751e+01 19 4.64416291e+01 -3.63740033e+01 -5.62983243e+01 20 -3.81894502e+00 -1.77665825e+00 -2.91370678e+01 21 3.09588205e+01 -2.40816117e+01 5.79306563e+00 22 5.52487867e+01 1.55272985e+01 1.02706048e+00 23 -2.03293955e+01 -5.19093421e+01 -4.54884995e+01 24 -3.96945086e+01 5.97960663e+00 -6.71702039e+01 25 -4.95522447e+00 4.31962119e+01 3.48185792e+01 26 -4.52867608e+00 -3.27184635e+01 -1.12081390e+01 27 1.23553209e+01 2.54243939e+01 -2.48996001e+01 28 -1.83640776e+00 8.91862864e+00 7.30056398e+00 29 -1.01422948e+00 1.39576268e+01 7.43714037e+00 30 -1.00142604e+01 6.58196722e+00 1.75349613e+01 31 9.98919505e+00 -2.51178095e+01 1.65115751e+01 32 2.20315184e+00 -4.67485416e+00 3.04515218e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.