!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ChoiKimSeol_2017_NiMn__MO_348689608050_001 Supported species : Mn Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mn (Configuration in file "config-F-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = -2.0607843531200336 Forces: 1 -1.39378140e-01 -1.36689911e+01 -1.16753786e+01 2 -8.53082039e-01 1.20004606e+00 -3.85316440e+00 3 2.96245242e-01 -5.61970544e+00 -3.26327827e-01 4 -5.04263959e+00 1.32839552e+01 9.89264541e+00 5 -3.32034357e+00 -5.03747339e+00 -4.52599990e+00 6 4.86859963e+00 1.78518805e+00 -5.99073583e+00 7 6.54240669e+00 -1.08847139e+01 -6.08431959e-01 8 -5.21223138e+00 -8.88116929e+00 -1.82470685e+00 9 -4.44876605e+00 -1.69326099e+00 -5.84792762e+00 10 -3.90841842e+00 1.05842369e+01 -8.94175103e+00 11 -9.72165502e+00 -1.08756514e+01 8.60644898e-02 12 -6.84552963e+00 5.25155815e+00 -1.63914605e+00 13 7.01485333e+00 -2.95278831e+00 -1.61494989e+01 14 3.34105413e+00 3.82431576e+00 -2.53025556e+00 15 1.34298125e+01 3.82543986e+00 -1.65635530e+00 16 3.50239753e+00 1.75639175e+01 5.07049265e+00 17 -6.61857979e+00 -3.88836360e+00 -3.84289658e+00 18 3.26894595e-02 2.75050496e+00 1.27794745e+00 19 4.81957549e+00 -5.21645096e+00 4.84515899e+00 20 -3.13226680e+00 5.35135189e+00 4.28846023e+00 21 -5.28651188e+00 -8.17920015e+00 4.30366246e+00 22 1.16695176e+01 3.79958730e+00 5.60095436e+00 23 1.98056771e+00 -2.31382402e-01 3.24986808e+00 24 -7.71747565e-01 -7.96508876e-01 2.52902848e+00 25 -7.82711189e+00 -4.31248569e+00 -4.89808226e-01 26 3.51920367e+00 1.00201315e+01 -4.75580629e+00 27 3.93719169e+00 -9.40804568e+00 9.33761683e+00 28 -1.13227433e+01 6.58257499e+00 5.97633093e+00 29 -2.70320008e+00 -1.81726481e+00 6.71760099e+00 30 6.22011082e+00 5.72813684e+00 -3.59554386e+00 31 5.38671635e+00 -2.78551786e+00 6.62209099e+00 32 5.93263253e-01 4.69802895e+00 8.45581241e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mn (Configuration in file "config-T-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = -2.0607843531200336 Forces: 1 -1.39378140e-01 -1.36689911e+01 -1.16753786e+01 2 -8.53082039e-01 1.20004606e+00 -3.85316440e+00 3 2.96245242e-01 -5.61970544e+00 -3.26327827e-01 4 -5.04263959e+00 1.32839552e+01 9.89264541e+00 5 -3.32034357e+00 -5.03747339e+00 -4.52599990e+00 6 4.86859963e+00 1.78518805e+00 -5.99073583e+00 7 6.54240669e+00 -1.08847139e+01 -6.08431959e-01 8 -5.21223138e+00 -8.88116929e+00 -1.82470685e+00 9 -4.44876605e+00 -1.69326099e+00 -5.84792762e+00 10 -3.90841842e+00 1.05842369e+01 -8.94175103e+00 11 -9.72165502e+00 -1.08756514e+01 8.60644898e-02 12 -6.84552963e+00 5.25155815e+00 -1.63914605e+00 13 7.01485333e+00 -2.95278831e+00 -1.61494989e+01 14 3.34105413e+00 3.82431576e+00 -2.53025556e+00 15 1.34298125e+01 3.82543986e+00 -1.65635530e+00 16 3.50239753e+00 1.75639175e+01 5.07049265e+00 17 -6.61857979e+00 -3.88836360e+00 -3.84289658e+00 18 3.26894595e-02 2.75050496e+00 1.27794745e+00 19 4.81957549e+00 -5.21645096e+00 4.84515899e+00 20 -3.13226680e+00 5.35135189e+00 4.28846023e+00 21 -5.28651188e+00 -8.17920015e+00 4.30366246e+00 22 1.16695176e+01 3.79958730e+00 5.60095436e+00 23 1.98056771e+00 -2.31382402e-01 3.24986808e+00 24 -7.71747565e-01 -7.96508876e-01 2.52902848e+00 25 -7.82711189e+00 -4.31248569e+00 -4.89808226e-01 26 3.51920367e+00 1.00201315e+01 -4.75580629e+00 27 3.93719169e+00 -9.40804568e+00 9.33761683e+00 28 -1.13227433e+01 6.58257499e+00 5.97633093e+00 29 -2.70320008e+00 -1.81726481e+00 6.71760099e+00 30 6.22011082e+00 5.72813684e+00 -3.59554386e+00 31 5.38671635e+00 -2.78551786e+00 6.62209099e+00 32 5.93263253e-01 4.69802895e+00 8.45581241e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 23.486774577554694 Forces: 1 -8.82449419e+00 -1.57065632e+01 -2.18196380e+01 2 8.49773280e+00 -1.05630646e+01 -1.82472469e+01 3 5.33815074e+00 -8.60038613e+00 1.16061879e+01 4 -9.34708259e+00 1.52259900e+01 1.61936037e+01 5 1.18224528e+01 -7.84174183e+00 -8.69002787e+00 6 1.06996808e+01 -1.83799850e+01 -2.52001975e+01 7 4.28814790e+00 -1.22082876e+01 -1.44429639e+01 8 -1.22596208e+01 -1.16760673e+01 1.19645081e+01 9 -3.39957185e+01 1.52137291e+01 -2.30865762e+01 10 -4.59085381e+00 6.05500356e+00 -2.31299269e+00 11 1.57334995e+01 1.27510718e+01 2.95393245e+01 12 -1.41211446e+00 3.93518309e-01 -1.96167212e+00 13 -7.32722556e+00 6.91680693e+00 -1.00315703e+01 14 8.68943095e+00 3.97658009e+00 -5.90300685e+00 15 2.14076004e+01 1.65316279e+01 2.23202560e+01 16 -1.72153060e+01 1.31753334e+01 -1.59105470e+01 17 -3.08973508e+00 -5.92129911e+00 6.03348194e+00 18 -1.00631084e+01 1.59944551e+01 -1.90373226e+01 19 -7.60189672e+00 -2.15158029e+01 2.41739317e+01 20 -1.13446764e+01 4.31545253e+00 6.28291771e+00 21 -1.24392635e+01 -4.94059793e+01 -2.93013030e+01 22 3.71730578e+01 2.83906590e+01 -1.88401191e+01 23 9.77773333e+00 -9.06377708e+00 8.55811808e+00 24 -8.63271281e+00 3.43612869e+01 4.92099395e+01 25 -2.35039944e+00 1.94277568e+00 1.48417783e-01 26 -1.62540831e+01 1.87094839e+01 -1.74384915e+01 27 -4.48496997e+01 -6.11902555e+01 1.97116685e+01 28 -3.88114309e+00 1.65482140e+00 3.23447955e+00 29 8.15647134e-01 -2.70745595e+01 -2.85326564e+00 30 2.32887101e+01 1.02754248e+01 8.95178748e+00 31 7.14013943e+00 -1.11434687e+00 2.94219361e+00 32 5.08071505e+01 5.43780957e+01 1.42061250e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 23.486774577554694 Forces: 1 -8.82449419e+00 -1.57065632e+01 -2.18196380e+01 2 8.49773280e+00 -1.05630646e+01 -1.82472469e+01 3 5.33815074e+00 -8.60038613e+00 1.16061879e+01 4 -9.34708259e+00 1.52259900e+01 1.61936037e+01 5 1.18224528e+01 -7.84174183e+00 -8.69002787e+00 6 1.06996808e+01 -1.83799850e+01 -2.52001975e+01 7 4.28814790e+00 -1.22082876e+01 -1.44429639e+01 8 -1.22596208e+01 -1.16760673e+01 1.19645081e+01 9 -3.39957185e+01 1.52137291e+01 -2.30865762e+01 10 -4.59085381e+00 6.05500356e+00 -2.31299269e+00 11 1.57334995e+01 1.27510718e+01 2.95393245e+01 12 -1.41211446e+00 3.93518309e-01 -1.96167212e+00 13 -7.32722556e+00 6.91680693e+00 -1.00315703e+01 14 8.68943095e+00 3.97658009e+00 -5.90300685e+00 15 2.14076004e+01 1.65316279e+01 2.23202560e+01 16 -1.72153060e+01 1.31753334e+01 -1.59105470e+01 17 -3.08973508e+00 -5.92129911e+00 6.03348194e+00 18 -1.00631084e+01 1.59944551e+01 -1.90373226e+01 19 -7.60189672e+00 -2.15158029e+01 2.41739317e+01 20 -1.13446764e+01 4.31545253e+00 6.28291771e+00 21 -1.24392635e+01 -4.94059793e+01 -2.93013030e+01 22 3.71730578e+01 2.83906590e+01 -1.88401191e+01 23 9.77773333e+00 -9.06377708e+00 8.55811808e+00 24 -8.63271281e+00 3.43612869e+01 4.92099395e+01 25 -2.35039944e+00 1.94277568e+00 1.48417783e-01 26 -1.62540831e+01 1.87094839e+01 -1.74384915e+01 27 -4.48496997e+01 -6.11902555e+01 1.97116685e+01 28 -3.88114309e+00 1.65482140e+00 3.23447955e+00 29 8.15647134e-01 -2.70745595e+01 -2.85326564e+00 30 2.32887101e+01 1.02754248e+01 8.95178748e+00 31 7.14013943e+00 -1.11434687e+00 2.94219361e+00 32 5.08071505e+01 5.43780957e+01 1.42061250e+01 MIXED STRUCTURE (pbc=False)-- Species = Mn Ni (Configuration in file "config-F-MnNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 22.299780040765434 Forces: 1 -5.11370431e+00 -2.67681818e+00 -5.04010644e+00 2 -6.98420610e+00 5.46837558e+00 -1.50214577e+01 3 -3.16876191e+00 -2.08350086e+01 2.16095077e+00 4 -2.55939921e+01 -5.52129492e-01 -1.61815313e+01 5 8.48810885e+00 -1.31640113e+01 -1.31693447e+01 6 4.30548970e+00 -8.63384891e+00 -1.32023278e+01 7 4.07410501e+00 -9.30065670e+00 1.57480928e+00 8 3.91698849e+00 -5.26889265e+00 -1.96911872e+01 9 -3.52595151e+01 -4.27635114e+00 -3.70707181e+01 10 4.89699844e+00 9.66258562e+00 -9.36949553e+00 11 3.26665458e+01 -2.96657770e+00 2.92769160e+01 12 -1.29433692e+01 1.29548885e+01 6.49179283e+00 13 -7.64189749e-01 -2.76788539e-01 -7.68761567e+00 14 2.20959683e+00 4.13515917e+00 -9.65788558e-01 15 8.08172048e+00 1.15761616e+01 1.03919673e+01 16 4.47663544e+00 4.41241820e+00 -7.22854358e+00 17 -4.44987093e+00 -1.86390593e+01 -3.81231564e+00 18 1.01056996e+01 9.37856352e+00 2.49673741e+01 19 5.75990196e+00 -1.08647482e+01 1.10703096e+01 20 -1.09890611e+01 1.43524151e+01 9.61469854e+00 21 1.41907582e+00 -9.66607439e+00 -8.59170903e+00 22 4.27310649e+01 -2.32284476e+01 8.40855615e-01 23 9.58435956e+00 -6.50249475e+00 5.07301624e+00 24 -1.67854782e+00 -4.72895246e+00 1.93101298e+01 25 -1.24645188e+01 4.59743149e+00 4.94914932e+00 26 -1.73821463e+00 5.88987258e+00 5.28357102e+00 27 -3.47240846e+00 3.97223135e+00 7.90497628e+00 28 -4.30430726e+00 1.96873343e+00 3.04417239e+00 29 -2.37889494e+01 4.73450506e+01 6.93727706e+00 30 7.31789603e+00 2.86912604e+00 -5.62199883e+00 31 1.16996301e+01 -3.20214887e+00 5.26997612e+00 32 -9.02020007e+00 6.19999599e+00 8.49219773e+00 MIXED STRUCTURE (pbc=True)-- Species = Mn Ni (Configuration in file "config-T-MnNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 38.247332761199694 Forces: 1 -1.23643217e+01 -4.13287839e+00 4.71723521e+00 2 -2.52070005e+00 8.78275158e+00 -9.25590225e+00 3 -1.74275126e+00 -1.59208226e+01 2.25468510e+00 4 -1.22588798e+01 -4.36381530e+00 -8.54247331e+00 5 9.15070316e+00 -1.19484536e+01 -9.54351257e+00 6 -4.82633728e-01 -5.33507352e+00 -4.98121806e+00 7 -2.15475301e+00 -6.73923653e+00 2.20666822e+00 8 2.67365954e+00 -4.09533639e+00 -1.97490263e+01 9 -2.02940772e+01 2.93864247e+00 -4.95085260e+01 10 7.85703345e+00 5.43874502e+00 -8.21723853e+00 11 3.56648800e+01 -4.48216588e+00 3.43741355e+01 12 -5.78239247e+00 9.78855987e+00 1.18122575e+01 13 -4.84324131e+00 -3.30504048e+00 -2.04198950e+00 14 -1.74262389e-01 4.97386913e+00 -5.33083438e+00 15 -1.37397676e+01 3.00554900e+00 1.23591555e+01 16 5.51463746e+00 3.85814962e-01 -4.63225902e+00 17 -4.78416037e+00 -1.10781945e+01 -8.29732156e+00 18 9.56201451e+00 8.29782434e+00 2.30072422e+01 19 1.06974985e+01 -1.09859616e+01 -2.63151267e+00 20 -6.36087612e+00 1.78392426e+01 2.60022330e+00 21 1.56433242e+00 -6.31929374e+00 -1.07571505e+01 22 3.55131430e+01 -2.26699765e+01 2.11042501e+00 23 9.22472985e+00 -6.53375152e+00 4.31027660e+00 24 -2.22800718e+00 -3.10468711e+00 1.53000134e+01 25 -7.63347494e+00 5.42062542e+00 4.11986041e+00 26 -2.35912125e+00 2.24794132e+00 5.20793813e+00 27 -2.90109566e+00 3.90299175e+00 6.75358428e+00 28 -1.47474484e+00 -1.68840957e-01 4.92546169e+00 29 -2.36578570e+01 4.67708744e+01 6.84381878e+00 30 6.03571478e+00 -6.91959420e-02 -4.91902193e+00 31 5.87739648e+00 -3.06086882e+00 4.93245891e+00 32 -1.15786252e+01 4.52016143e+00 5.72546819e-01 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory