!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimJeonLee_2015_MgCa__MO_611309973581_001 Supported species : Ca Mg random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ca (Configuration in file "config-F-Ca.xyz") ----------------------------------------------------------------------------------------------------- Energy = 101.79355845672912 Forces: 1 -3.33826375e+00 -7.52370578e+00 -6.16204656e+00 2 -2.26797908e+00 2.82289458e+00 -7.57622482e+00 3 2.25779616e+00 -7.60376653e+00 -1.45968031e+00 4 -7.06613172e+00 4.00368463e+00 2.53397292e+00 5 6.75514107e-01 -9.71476370e+00 -3.96970048e+00 6 5.75430206e+00 6.87044877e-01 -6.75360001e+00 7 4.55010335e+00 -1.02150516e+01 -5.42191696e+00 8 -3.65895765e+00 -4.90566671e+00 1.03775367e+00 9 -4.95620172e+00 -6.50090798e+00 -1.04935478e+01 10 5.65083695e+00 1.01258671e+01 -7.93163882e+00 11 1.69717415e+00 -6.62729462e+00 -3.45996578e+00 12 -1.15009092e+01 9.46218985e+00 4.97495575e+00 13 -3.46159888e+00 -1.69522696e+00 -1.74054183e+01 14 5.94476007e+00 6.49378542e+00 -4.90184130e+00 15 1.72660697e+01 -1.80641672e+00 3.06813968e+00 16 -1.00733028e+00 1.55736810e+01 1.71416086e+00 17 -1.05896018e+01 -7.01732808e+00 -2.12029986e+00 18 3.19864501e+00 4.24443530e+00 -7.04123017e-01 19 3.78829487e+00 -7.93577778e+00 6.55897860e+00 20 -6.06000634e+00 4.03432814e+00 7.04324326e+00 21 -4.99929904e+00 -7.41031107e+00 2.76987246e+00 22 1.12864786e+01 7.00615746e+00 5.46254495e+00 23 3.60224882e+00 -2.07205139e+00 5.56959754e+00 24 5.46082582e-01 -1.87626091e+00 5.33040134e+00 25 -1.33258822e+01 -1.83375478e-01 4.25854071e+00 26 -1.84812399e+00 1.22432385e+01 -1.95380358e+00 27 7.16156702e-01 -8.97244622e+00 7.53781237e+00 28 -1.10526969e+01 8.15809359e+00 4.71597683e+00 29 1.82934052e-01 -5.04117089e+00 2.73917920e+00 30 7.68485229e+00 9.01383628e+00 -2.29253800e+00 31 7.72524522e+00 -5.27452182e+00 8.02703360e+00 32 2.60548778e+00 8.50680743e+00 9.26418193e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ca (Configuration in file "config-T-Ca.xyz") ----------------------------------------------------------------------------------------------------- Energy = 101.79355845672912 Forces: 1 -3.33826375e+00 -7.52370578e+00 -6.16204656e+00 2 -2.26797908e+00 2.82289458e+00 -7.57622482e+00 3 2.25779616e+00 -7.60376653e+00 -1.45968031e+00 4 -7.06613172e+00 4.00368463e+00 2.53397292e+00 5 6.75514107e-01 -9.71476370e+00 -3.96970048e+00 6 5.75430206e+00 6.87044877e-01 -6.75360001e+00 7 4.55010335e+00 -1.02150516e+01 -5.42191696e+00 8 -3.65895765e+00 -4.90566671e+00 1.03775367e+00 9 -4.95620172e+00 -6.50090798e+00 -1.04935478e+01 10 5.65083695e+00 1.01258671e+01 -7.93163882e+00 11 1.69717415e+00 -6.62729462e+00 -3.45996578e+00 12 -1.15009092e+01 9.46218985e+00 4.97495575e+00 13 -3.46159888e+00 -1.69522696e+00 -1.74054183e+01 14 5.94476007e+00 6.49378542e+00 -4.90184130e+00 15 1.72660697e+01 -1.80641672e+00 3.06813968e+00 16 -1.00733028e+00 1.55736810e+01 1.71416086e+00 17 -1.05896018e+01 -7.01732808e+00 -2.12029986e+00 18 3.19864501e+00 4.24443530e+00 -7.04123017e-01 19 3.78829487e+00 -7.93577778e+00 6.55897860e+00 20 -6.06000634e+00 4.03432814e+00 7.04324326e+00 21 -4.99929904e+00 -7.41031107e+00 2.76987246e+00 22 1.12864786e+01 7.00615746e+00 5.46254495e+00 23 3.60224882e+00 -2.07205139e+00 5.56959754e+00 24 5.46082582e-01 -1.87626091e+00 5.33040134e+00 25 -1.33258822e+01 -1.83375478e-01 4.25854071e+00 26 -1.84812399e+00 1.22432385e+01 -1.95380358e+00 27 7.16156702e-01 -8.97244622e+00 7.53781237e+00 28 -1.10526969e+01 8.15809359e+00 4.71597683e+00 29 1.82934052e-01 -5.04117089e+00 2.73917920e+00 30 7.68485229e+00 9.01383628e+00 -2.29253800e+00 31 7.72524522e+00 -5.27452182e+00 8.02703360e+00 32 2.60548778e+00 8.50680743e+00 9.26418193e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mg (Configuration in file "config-F-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1129.106391974009 Forces: 1 -3.85584634e+01 -4.25689429e+01 -3.02142632e+01 2 -1.94871929e+01 -4.45765827e+01 -7.43108625e+01 3 1.00236462e+01 -6.91712442e+01 1.50184901e+01 4 -8.73300956e+01 1.27509416e+01 1.24182402e+00 5 -2.00308573e+01 -6.88777477e+01 -7.28464726e+01 6 7.07573491e+01 2.32430789e+01 -5.14374916e+01 7 5.65915911e+01 -5.34806625e+01 4.60366081e+01 8 3.57438325e+01 4.04946369e+01 3.13532135e+01 9 -6.85882847e+01 4.27003143e+01 -7.01527363e+01 10 -9.74795617e+00 5.12096313e+01 -3.07246982e+01 11 2.01901045e+01 4.65313195e+01 3.64216090e+01 12 -2.41465604e+01 2.83138218e+01 -1.88396533e+00 13 2.67539838e+01 2.48328026e+01 -7.44163105e+01 14 2.06320111e+01 4.31816675e+01 -6.16699713e+01 15 6.23365904e+01 -3.64569015e+01 2.07316142e+01 16 -2.41976051e+01 4.62388374e+01 3.56656327e+00 17 -4.29290600e+01 -4.55991230e+01 1.76425339e+01 18 5.80288281e+00 -4.56410279e+01 3.70800448e+01 19 -4.38171555e+01 -4.30670819e+01 7.48658733e+01 20 -3.30273107e+01 -1.26081754e+01 5.12273800e+01 21 1.57872736e+01 -2.58097750e+01 -4.90477699e+01 22 6.62072357e+01 -3.97781407e+00 -3.69709590e+01 23 3.23041080e+01 -4.56311777e+01 3.93606392e+01 24 -1.56786815e+01 -1.72309728e+01 5.20588970e+01 25 -6.01593489e+01 -2.14338387e+01 -3.43087844e+01 26 -6.50789532e+00 8.63925725e+01 -8.52559262e+00 27 -2.04591271e+01 -2.97188176e+01 5.18116423e+01 28 -3.20320606e+01 5.40986106e+01 5.07042313e+01 29 -4.28403164e+00 -4.01312220e+01 -7.43943685e+01 30 6.27327764e+01 6.29621578e+01 -2.59671914e+01 31 8.49478366e+01 -9.26091951e+00 6.77714462e+01 32 -1.98295348e+01 9.22916342e+01 9.99788272e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mg (Configuration in file "config-T-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1129.106391974009 Forces: 1 -3.85584634e+01 -4.25689429e+01 -3.02142632e+01 2 -1.94871929e+01 -4.45765827e+01 -7.43108625e+01 3 1.00236462e+01 -6.91712442e+01 1.50184901e+01 4 -8.73300956e+01 1.27509416e+01 1.24182402e+00 5 -2.00308573e+01 -6.88777477e+01 -7.28464726e+01 6 7.07573491e+01 2.32430789e+01 -5.14374916e+01 7 5.65915911e+01 -5.34806625e+01 4.60366081e+01 8 3.57438325e+01 4.04946369e+01 3.13532135e+01 9 -6.85882847e+01 4.27003143e+01 -7.01527363e+01 10 -9.74795617e+00 5.12096313e+01 -3.07246982e+01 11 2.01901045e+01 4.65313195e+01 3.64216090e+01 12 -2.41465604e+01 2.83138218e+01 -1.88396533e+00 13 2.67539838e+01 2.48328026e+01 -7.44163105e+01 14 2.06320111e+01 4.31816675e+01 -6.16699713e+01 15 6.23365904e+01 -3.64569015e+01 2.07316142e+01 16 -2.41976051e+01 4.62388374e+01 3.56656327e+00 17 -4.29290600e+01 -4.55991230e+01 1.76425339e+01 18 5.80288281e+00 -4.56410279e+01 3.70800448e+01 19 -4.38171555e+01 -4.30670819e+01 7.48658733e+01 20 -3.30273107e+01 -1.26081754e+01 5.12273800e+01 21 1.57872736e+01 -2.58097750e+01 -4.90477699e+01 22 6.62072357e+01 -3.97781407e+00 -3.69709590e+01 23 3.23041080e+01 -4.56311777e+01 3.93606392e+01 24 -1.56786815e+01 -1.72309728e+01 5.20588970e+01 25 -6.01593489e+01 -2.14338387e+01 -3.43087844e+01 26 -6.50789532e+00 8.63925725e+01 -8.52559262e+00 27 -2.04591271e+01 -2.97188176e+01 5.18116423e+01 28 -3.20320606e+01 5.40986106e+01 5.07042313e+01 29 -4.28403164e+00 -4.01312220e+01 -7.43943685e+01 30 6.27327764e+01 6.29621578e+01 -2.59671914e+01 31 8.49478366e+01 -9.26091951e+00 6.77714462e+01 32 -1.98295348e+01 9.22916342e+01 9.99788272e+01 MIXED STRUCTURE (pbc=False)-- Species = Ca Mg (Configuration in file "config-F-CaMg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 452.41770881295906 Forces: 1 -1.58299048e+01 -1.00845807e+01 1.27635593e-01 2 1.00405938e+01 -6.79722985e-01 -4.33574344e+01 3 1.15292606e+00 -1.98587222e+01 1.16322165e+01 4 -2.47380243e+01 -6.31480418e+00 1.22007832e+01 5 -2.44205966e+01 -3.92864734e+01 -3.53087417e+01 6 3.87292617e+01 2.73281420e+01 -4.17263317e+01 7 4.92124405e+01 -5.03316823e+01 2.77368543e+01 8 2.39536464e+00 -1.00469401e+00 -8.32870500e-01 9 -4.57227939e+01 -7.48779735e+00 -2.13364434e+01 10 -7.05032247e-01 4.73811126e+01 -4.22578467e+01 11 -2.29676181e+00 -4.08118645e+00 5.53927665e+00 12 -3.08221814e+01 3.52731378e+01 1.71747615e+01 13 2.49748116e+01 -1.12276565e+01 -2.14041057e+01 14 5.35870049e+00 8.00802672e+00 -4.25262881e+00 15 1.32082201e+01 5.15094980e+00 9.92975200e-01 16 7.93684246e+00 2.00325676e+01 8.07192572e+00 17 -2.57013761e+01 -3.19324475e+01 -7.36581466e+00 18 3.02178643e+00 -6.47222252e+00 -1.81886989e+01 19 1.40015981e+01 -1.56557664e+01 1.65245744e+01 20 -1.37038360e+01 1.02696023e+01 1.60259241e+01 21 -7.50532736e+00 -1.05557459e+01 6.87596255e+00 22 1.34143469e+01 3.52887860e+00 -1.05200956e+01 23 1.05547032e+01 -2.69138430e+01 2.23138935e+01 24 -7.05046524e+00 1.98784475e+00 1.26444193e+01 25 -1.95071961e+01 -5.48712497e+00 2.22512356e+00 26 2.89083789e+00 1.32032286e+01 -5.95048729e+00 27 -1.47567426e+01 -1.66720242e+01 3.88282512e+01 28 -2.22759080e+01 1.74715142e+01 1.39211815e+01 29 -5.17786281e-01 -3.10975452e-01 -4.74082662e+00 30 1.94483514e+01 2.37642961e+01 -1.87237946e+01 31 2.53916172e+01 4.87713104e+00 4.18252692e+01 32 1.38215303e+01 4.60810378e+01 2.13050926e+01 MIXED STRUCTURE (pbc=True)-- Species = Ca Mg (Configuration in file "config-T-CaMg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 747.4140353981245 Forces: 1 3.69837241e+00 3.86722144e+00 7.63800581e+00 2 1.08068124e+01 -6.11114625e+00 -1.61594449e+01 3 1.68086506e+00 -7.66037319e+00 1.07836000e+01 4 2.33367706e-01 -5.78811478e+00 1.14417440e+01 5 -3.59033231e+01 -1.14753942e+01 -2.02780602e+00 6 8.78580931e-01 1.65335710e+01 -4.24067918e+00 7 1.89840133e+01 -2.79217901e+01 3.04019069e+01 8 2.81027464e+00 -1.17442651e+00 -1.04673484e+00 9 -1.68291721e+00 -9.04245572e+00 2.42785892e+01 10 1.47839124e+01 2.66592447e+01 5.32960322e+00 11 -2.37845340e+00 -4.67005951e+00 5.44874284e+00 12 -1.12516435e+00 1.38873598e+01 1.28070032e+01 13 2.17249983e+01 -1.32180397e+01 1.76988745e+01 14 7.17754544e-01 -6.80431636e+00 4.80072473e-01 15 -5.14711179e+00 4.46052752e+00 5.99656404e+00 16 4.17988050e+00 1.02915855e+01 8.09769052e+00 17 -4.88291700e+00 -2.57097130e+01 -1.98236983e+00 18 3.52405345e+00 -5.58608525e+00 -1.91228972e+01 19 1.50889717e+01 -5.97848787e+00 2.04554139e+00 20 5.50116781e-01 9.51926555e+00 -2.54176611e+00 21 -7.02344427e+00 -3.00868859e+00 5.99662544e+00 22 -4.03798606e+00 5.42392027e+00 -1.07985377e+01 23 1.39459693e-01 -6.27533694e+00 -2.01333052e+01 24 -6.63121475e+00 3.02292092e+00 1.37898695e+00 25 -4.40810704e+00 -4.56466109e+00 -6.17612645e+00 26 3.76981951e+00 8.26060904e+00 -6.85741324e+00 27 -9.59522507e+00 -1.77490561e+01 -1.20020839e+01 28 2.67880313e+00 3.30782016e+01 -7.06439175e+00 29 -4.08800356e-01 -1.70898567e-01 -4.34962478e+00 30 -2.28408314e+01 -2.61425231e+00 -1.72066455e+01 31 -1.18967608e+01 -5.48621356e+00 -5.05904353e+00 32 1.17122002e+01 3.60050824e+01 -1.30546805e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.