!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JeongLee_2020_PtC__MO_716623333967_001 Supported species : C Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -12.567902390513689 Forces: 1 -7.62163792e+00 4.47215455e-01 -3.83554629e+00 2 -2.78049787e+00 1.02470630e+01 -1.59353185e+01 3 -1.36772654e+00 -9.31721548e+00 1.53784433e+01 4 -8.39344509e+00 -4.33299641e+00 1.21039341e+00 5 1.08527160e+01 -7.37615098e+00 -2.79755622e+00 6 4.55136955e+00 -4.56115249e+00 -5.69703725e+00 7 -8.56913254e+00 3.84955239e-01 1.38631277e+01 8 -3.24064504e+00 -1.89254693e+01 3.32352949e+00 9 -7.33814522e+00 -5.16372002e+00 -1.53382697e+01 10 5.62835154e+00 1.65504081e+01 -1.42785848e+01 11 -1.44136408e+01 -2.26839630e+01 -3.18655761e+00 12 -1.66244373e+01 1.41016602e+01 7.71979838e+00 13 -8.00965949e+00 7.17836649e+00 -3.09845152e+01 14 8.48642881e+00 6.57637365e+00 -4.75111732e+00 15 3.88273370e+01 -5.07799697e+00 8.05031509e+00 16 -2.35056411e+00 3.00297140e+01 1.01254177e+00 17 -1.09254307e+01 -6.98260838e+00 -7.24579409e+00 18 8.13375578e+00 5.08957560e+00 -5.57260512e+00 19 6.04719362e+00 -9.63100403e+00 8.80983717e+00 20 -5.97220430e+00 7.09445913e+00 9.41913193e+00 21 -1.18035300e+01 -2.56449084e+01 -1.21431346e+01 22 3.19423555e+01 1.98759892e+01 -6.14619725e+00 23 -8.18384041e-01 -2.48620677e+00 6.06629847e+00 24 1.73389260e-01 7.57845316e+00 8.01535422e+00 25 -1.07728648e+00 -1.27885394e+01 -7.68237690e+00 26 7.79513669e+00 1.61264363e+01 -3.69415507e+00 27 -7.09165160e+00 -2.23609308e+00 -2.12707872e+00 28 -1.83415575e+01 1.06265652e+01 2.87472069e+01 29 -2.86911660e+00 -3.00810601e+01 1.24957097e+01 30 1.09387515e+01 7.82720147e+00 -2.67382641e+00 31 4.40221098e+00 -4.65707547e+00 1.29640906e+00 32 1.82969699e+00 1.22117242e+01 1.86815745e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -12.567902390513689 Forces: 1 -7.62163792e+00 4.47215455e-01 -3.83554629e+00 2 -2.78049787e+00 1.02470630e+01 -1.59353185e+01 3 -1.36772654e+00 -9.31721548e+00 1.53784433e+01 4 -8.39344509e+00 -4.33299641e+00 1.21039341e+00 5 1.08527160e+01 -7.37615098e+00 -2.79755622e+00 6 4.55136955e+00 -4.56115249e+00 -5.69703725e+00 7 -8.56913254e+00 3.84955239e-01 1.38631277e+01 8 -3.24064504e+00 -1.89254693e+01 3.32352949e+00 9 -7.33814522e+00 -5.16372002e+00 -1.53382697e+01 10 5.62835154e+00 1.65504081e+01 -1.42785848e+01 11 -1.44136408e+01 -2.26839630e+01 -3.18655761e+00 12 -1.66244373e+01 1.41016602e+01 7.71979838e+00 13 -8.00965949e+00 7.17836649e+00 -3.09845152e+01 14 8.48642881e+00 6.57637365e+00 -4.75111732e+00 15 3.88273370e+01 -5.07799697e+00 8.05031509e+00 16 -2.35056411e+00 3.00297140e+01 1.01254177e+00 17 -1.09254307e+01 -6.98260838e+00 -7.24579409e+00 18 8.13375578e+00 5.08957560e+00 -5.57260512e+00 19 6.04719362e+00 -9.63100403e+00 8.80983717e+00 20 -5.97220430e+00 7.09445913e+00 9.41913193e+00 21 -1.18035300e+01 -2.56449084e+01 -1.21431346e+01 22 3.19423555e+01 1.98759892e+01 -6.14619725e+00 23 -8.18384041e-01 -2.48620677e+00 6.06629847e+00 24 1.73389260e-01 7.57845316e+00 8.01535422e+00 25 -1.07728648e+00 -1.27885394e+01 -7.68237690e+00 26 7.79513669e+00 1.61264363e+01 -3.69415507e+00 27 -7.09165160e+00 -2.23609308e+00 -2.12707872e+00 28 -1.83415575e+01 1.06265652e+01 2.87472069e+01 29 -2.86911660e+00 -3.00810601e+01 1.24957097e+01 30 1.09387515e+01 7.82720147e+00 -2.67382641e+00 31 4.40221098e+00 -4.65707547e+00 1.29640906e+00 32 1.82969699e+00 1.22117242e+01 1.86815745e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pt (Configuration in file "config-F-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 280.99925586405897 Forces: 1 -2.62259217e+01 -2.93140516e+01 -7.26968588e+01 2 2.32777316e+01 -4.15716177e-02 -4.39934580e+01 3 4.21030553e+01 -4.58822131e+01 2.51179198e+01 4 -5.08573844e+01 -9.53426154e+00 5.75784795e+01 5 1.10913843e+01 -1.71425137e+01 -1.59187336e+01 6 1.14795511e+01 1.46347680e+00 -1.60680047e+01 7 9.88614215e+00 -1.92874606e+01 3.92628829e+00 8 -2.85105824e+01 -3.33195329e+01 -1.63152660e+01 9 -6.46154449e+01 1.75737872e+01 -7.82141017e+01 10 4.32681711e+00 2.59557481e+01 -2.67304362e+01 11 2.96414586e+00 -4.50528411e+01 9.65430603e+00 12 -5.48477667e+01 5.57294106e+01 -1.85148714e+01 13 -5.50574765e+01 -5.14509012e+01 -4.90265740e+01 14 8.76608702e+01 1.07332426e+02 -5.13292463e+01 15 6.57671464e+01 -7.16484683e+01 -7.29166579e+01 16 1.54622613e+01 1.22008244e+02 -2.72912197e+01 17 -3.97742605e+01 -2.56625835e+01 6.37188219e-01 18 7.86033716e+00 3.78694457e+01 -3.91268630e+01 19 3.41167234e+01 -8.72069508e+01 5.36552894e+01 20 -6.94631530e+01 5.32762380e+01 3.29002403e+01 21 9.94761553e+00 -3.66287360e+01 -2.21601087e+01 22 5.89660360e+01 -4.95115941e+01 1.41551562e+01 23 3.75984051e+01 -3.08717176e+01 1.06929593e+01 24 -2.82039962e+00 4.04593800e+01 3.38609516e+01 25 -3.31033860e+01 -3.59670797e+01 3.56677952e+01 26 2.48104837e+01 3.96863909e+01 3.59623101e+01 27 1.35952677e+01 -1.68266811e+01 1.59139803e+01 28 -3.31511060e+01 2.71417714e+01 1.54544402e+01 29 -8.99030072e+01 -6.13159343e+01 7.23027961e+01 30 6.85795931e+01 9.78095439e+01 3.95228218e+01 31 3.31147755e+01 -1.59541324e+01 4.78423451e+01 32 -1.42784535e+01 5.63133629e+01 4.54571326e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pt (Configuration in file "config-T-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 280.99925586405897 Forces: 1 -2.62259217e+01 -2.93140516e+01 -7.26968588e+01 2 2.32777316e+01 -4.15716177e-02 -4.39934580e+01 3 4.21030553e+01 -4.58822131e+01 2.51179198e+01 4 -5.08573844e+01 -9.53426154e+00 5.75784795e+01 5 1.10913843e+01 -1.71425137e+01 -1.59187336e+01 6 1.14795511e+01 1.46347680e+00 -1.60680047e+01 7 9.88614215e+00 -1.92874606e+01 3.92628829e+00 8 -2.85105824e+01 -3.33195329e+01 -1.63152660e+01 9 -6.46154449e+01 1.75737872e+01 -7.82141017e+01 10 4.32681711e+00 2.59557481e+01 -2.67304362e+01 11 2.96414586e+00 -4.50528411e+01 9.65430603e+00 12 -5.48477667e+01 5.57294106e+01 -1.85148714e+01 13 -5.50574765e+01 -5.14509012e+01 -4.90265740e+01 14 8.76608702e+01 1.07332426e+02 -5.13292463e+01 15 6.57671464e+01 -7.16484683e+01 -7.29166579e+01 16 1.54622613e+01 1.22008244e+02 -2.72912197e+01 17 -3.97742605e+01 -2.56625835e+01 6.37188219e-01 18 7.86033716e+00 3.78694457e+01 -3.91268630e+01 19 3.41167234e+01 -8.72069508e+01 5.36552894e+01 20 -6.94631530e+01 5.32762380e+01 3.29002403e+01 21 9.94761553e+00 -3.66287360e+01 -2.21601087e+01 22 5.89660360e+01 -4.95115941e+01 1.41551562e+01 23 3.75984051e+01 -3.08717176e+01 1.06929593e+01 24 -2.82039962e+00 4.04593800e+01 3.38609516e+01 25 -3.31033860e+01 -3.59670797e+01 3.56677952e+01 26 2.48104837e+01 3.96863909e+01 3.59623101e+01 27 1.35952677e+01 -1.68266811e+01 1.59139803e+01 28 -3.31511060e+01 2.71417714e+01 1.54544402e+01 29 -8.99030072e+01 -6.13159343e+01 7.23027961e+01 30 6.85795931e+01 9.78095439e+01 3.95228218e+01 31 3.31147755e+01 -1.59541324e+01 4.78423451e+01 32 -1.42784535e+01 5.63133629e+01 4.54571326e+01 MIXED STRUCTURE (pbc=False)-- Species = C Pt (Configuration in file "config-F-CPt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 174.25218654594724 Forces: 1 -3.46781056e+01 -1.99305679e+01 -2.68204308e+01 2 -2.66699297e+01 2.12676515e+01 -1.05309118e+02 3 2.74380176e+01 -1.15839969e+02 -7.31857364e+01 4 -4.56829576e+01 3.03766718e+01 -3.17488862e+01 5 8.60651236e+00 -3.12310640e+01 -1.73015545e+01 6 2.14154016e+01 2.04531322e+00 -8.50606823e+00 7 1.01698800e+01 -5.93740651e+00 -4.20876939e+00 8 6.99899769e+01 5.80857166e+00 4.81824655e+01 9 -5.40623214e+01 1.36161079e+01 -4.06216588e+01 10 -4.94518249e+00 1.14896325e+01 -1.11909782e+01 11 2.71488406e+01 2.93194900e+01 2.97124355e+01 12 -3.09900913e+01 3.20540675e+01 -3.88121914e+00 13 8.31956639e+00 9.31501501e+00 -1.78905617e+01 14 2.66951957e+01 2.97758687e+01 -4.72146881e+01 15 1.74516974e+01 -2.37276677e+01 1.08483642e+01 16 -2.58638548e+01 1.59869656e+01 1.12752387e+01 17 -1.06394090e+02 -7.47034811e+01 7.57189991e+01 18 -3.71535570e+00 1.30850223e+02 4.21073010e+01 19 -8.51815375e+00 -1.51970085e+01 2.13380123e+01 20 -6.29336606e+01 -6.89810436e+01 6.03489670e+01 21 9.28955703e+01 -8.31962213e+01 3.13588814e+01 22 2.39952243e+01 1.13023804e+01 -2.00298098e+01 23 2.02269268e+01 -2.39541999e+01 1.63397432e+01 24 -1.61706474e+01 1.95373579e+01 2.91440178e+01 25 -1.37714153e+01 3.25344266e+01 -4.02610508e+01 26 -2.06847936e+01 2.06677980e+01 -2.34337066e+00 27 5.21508274e+01 2.18263051e+01 2.01545204e+01 28 -1.29480095e+01 9.30609955e+00 8.67089596e-01 29 2.08165038e+01 -1.99267703e+01 -1.21072225e+00 30 5.56319722e-01 -2.76703722e-01 3.31245291e+00 31 9.45507022e+00 1.08029456e+00 1.60796704e+01 32 3.06970379e+01 3.47418624e+01 3.49364643e+01 MIXED STRUCTURE (pbc=True)-- Species = C Pt (Configuration in file "config-T-CPt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 274.2690314924985 Forces: 1 -3.18063352e+01 -2.88448247e+01 -2.20526372e+01 2 -2.80523334e+00 1.75474179e+00 -5.92695574e+01 3 6.95739174e+01 -6.32624207e+01 -8.90254271e+01 4 -3.89123178e+01 2.91133020e+01 -2.65074252e+01 5 1.59915988e+01 -2.17102947e+01 -1.50264714e+01 6 1.48736545e+01 2.17677047e+00 -2.76822873e+00 7 -8.62813045e+00 3.34579966e+01 2.76363359e+01 8 6.41257924e+01 1.90057941e+00 4.75769935e+01 9 -6.35006675e+01 1.74217683e+01 -1.49121369e+01 10 -9.92401056e-01 1.46317201e+00 -1.62967165e+01 11 3.05727252e+01 2.68363115e+01 3.45012346e+01 12 -6.82211952e+01 -8.11576140e+01 -1.60318742e+01 13 1.41375380e+01 1.19479026e+01 -1.06165524e+01 14 1.97089232e+01 -1.09200227e+01 -6.94408413e+01 15 -5.68500672e+00 -2.89201264e+01 2.61519849e+01 16 -2.13036598e+01 1.06469490e+01 1.51913373e+01 17 -1.07611646e+02 -2.35770571e+00 1.18064614e+02 18 2.33412428e+00 1.38493093e+02 4.29466880e+01 19 -6.13182778e+00 -1.40452182e+01 1.61413793e+01 20 -7.47279230e+01 -5.50270025e+01 5.75503626e+00 21 9.72225013e+01 -7.86307959e+01 2.98645224e+01 22 1.62242945e+01 1.17642305e+01 -1.72264194e+01 23 1.88161632e+01 -2.18776523e+01 1.17554375e+01 24 -1.45253131e+01 2.10301324e+01 1.55497900e+01 25 -2.83634559e+00 2.36483313e+01 -3.77212717e+01 26 -1.72812175e+01 1.45508774e+01 1.60970157e+00 27 6.45228120e+01 3.65878530e+01 -2.61505722e+01 28 6.60364961e+00 1.53630203e+01 -1.88567027e+00 29 2.34629938e+01 -2.79584390e+01 4.03855863e+00 30 -1.76017503e+01 1.60510061e+01 -1.52402509e+01 31 -5.80186915e-01 -2.98143951e+00 1.65330435e+01 32 2.49804691e+01 2.34855187e+01 2.68553953e+01 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory