!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_004 Supported species : Al H Ni 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 = 84.4655818345 Forces: 1 -5.25452765e+00 -9.10770256e+00 -9.85530003e+00 2 -4.14714186e+00 5.91009671e+00 -8.89117953e+00 3 4.67448847e+00 -1.47007156e+01 -6.23055600e+00 4 -1.03656406e+01 4.57676506e+00 1.64289353e+00 5 -1.03819264e+00 -1.51698183e+01 -5.43934866e+00 6 9.44777830e+00 5.46003368e+00 -1.02882333e+01 7 1.06954112e+01 -2.23292046e+01 -1.36916660e+01 8 -1.09188250e+01 -8.92592513e+00 -3.61272047e+00 9 -9.29784067e+00 -7.04741430e+00 -1.64460370e+01 10 -3.27262437e+00 1.75222159e+01 -1.78796829e+01 11 -1.30531033e+00 -1.12572122e+01 -7.36359547e-01 12 -1.23923806e+01 1.75458640e+01 5.42410544e-01 13 -2.97524595e+00 -1.17420191e+01 -3.17971574e+01 14 8.89575133e+00 1.07423566e+01 -7.80728367e+00 15 2.93788643e+01 -7.22766040e+00 2.23797104e+00 16 4.02598782e+00 2.68705629e+01 8.46777208e+00 17 -1.68374992e+01 -9.71721493e+00 -3.14300289e+00 18 5.15383825e+00 9.80574896e+00 6.36933863e+00 19 7.29837528e+00 -1.09566864e+01 9.54026513e+00 20 -7.22629808e+00 7.80550410e+00 8.57662755e+00 21 -1.12571834e+01 -1.08898026e+01 8.15574563e+00 22 1.88825177e+01 1.55962488e+01 1.32652423e+01 23 4.13739009e+00 -2.16396012e+00 8.89609258e+00 24 4.73274646e+00 -6.22564464e+00 6.65152961e+00 25 -1.48820991e+01 -5.71276906e+00 1.29053745e+01 26 -5.95356997e+00 2.00048899e+01 -7.16150390e+00 27 -2.37923284e-01 -1.87165303e+01 1.09098776e+01 28 -1.98389265e+01 1.57049059e+01 5.37388132e+00 29 -5.54856966e+00 -8.90999103e+00 7.42035695e+00 30 1.08152967e+01 1.52682701e+01 3.83827175e+00 31 1.63323421e+01 -7.45201304e+00 1.22969948e+01 32 8.27901075e+00 1.54388216e+01 1.58893857e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 151.204500688 Forces: 1 1.89940846e+01 -1.29411003e+01 4.80570404e+00 2 -1.27950563e+01 -4.05301021e-02 1.60431875e+01 3 3.93809301e+00 5.81903803e-01 -4.01551072e+00 4 8.42692337e+00 9.34274948e+00 -3.79104642e+00 5 2.63421979e+00 -1.12560008e+00 -2.87725187e+00 6 -1.89602087e+01 2.24420708e+01 8.29335422e+00 7 -8.85121266e-01 -1.66598862e+01 -1.26465550e+01 8 -1.04173697e+01 -8.93473348e+00 -3.46856228e+00 9 -1.29139892e+01 -1.65174223e+01 8.99783249e+00 10 -7.80175112e+00 7.66606460e+00 -5.90857029e+00 11 -1.74290597e+00 -1.01650214e+01 -8.19437822e-01 12 3.47553693e+00 6.59651786e+00 3.76397837e+00 13 -1.71679602e+00 -1.17503705e+01 -2.04084661e+01 14 -6.45625844e+00 3.55562413e+00 -9.70215716e+00 15 1.91552912e+01 -6.50224744e+00 1.97176552e+00 16 4.82276213e+00 1.65497014e+01 8.96302827e+00 17 5.52915294e+00 -1.23758594e+01 -3.60456041e+00 18 5.23039614e+00 8.99095832e+00 5.76712641e+00 19 7.02868893e+00 3.84042611e+00 5.87961966e+00 20 1.29063955e+01 2.22562645e+01 -4.94121576e+00 21 -1.09410342e+01 -3.74510235e-01 7.70602878e+00 22 -2.56554413e+00 2.23502307e+01 1.50962382e+01 23 -1.68038298e+01 -1.82659565e+01 -1.21026171e+01 24 1.50818769e+01 1.26701842e+00 -1.60665856e+01 25 -5.27114364e+00 -7.78454452e+00 1.19305526e+01 26 -4.26797542e+00 4.34124581e+00 -8.65846945e+00 27 7.89494543e+00 -1.82780389e+01 -8.56197250e+00 28 -1.77423742e+01 1.35591731e+01 -6.33572513e+00 29 -5.05063442e+00 -7.88454623e+00 7.34706191e+00 30 -8.28818791e-01 4.81779422e+00 6.91375382e+00 31 1.13025157e+01 -8.40831830e+00 7.11367628e+00 32 1.07399288e+01 9.85094273e+00 3.31579562e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = H (Configuration in file "config-F-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -24.3738587387 Forces: 1 7.84265747e-01 7.74314745e-01 6.36781442e-01 2 -7.88434741e-01 5.32918436e-02 2.57981140e+00 3 -7.85931656e-01 1.86455587e+00 8.74347271e-01 4 2.63997714e+00 -2.92298177e-01 -1.11808129e+00 5 3.55251732e-01 8.37429185e-01 7.96145037e-01 6 -1.70714562e+00 7.12128086e-01 1.78515331e+00 7 -2.80096617e+00 1.17385813e+00 1.20993961e+00 8 5.54720173e-01 -1.18206591e-01 -5.37315615e-01 9 1.40946824e+00 1.38037868e-02 9.73201633e-01 10 1.11443269e+00 -1.68887478e+00 1.66008365e+00 11 -6.87647744e-01 9.27567980e-01 1.65203721e+00 12 9.43884038e-01 -1.22531368e+00 3.93510785e-01 13 2.82427321e-01 1.24393376e+00 1.48017372e+00 14 -1.49868046e+00 -1.05221918e+00 6.16586946e-01 15 -1.71985765e+00 -1.15381791e+00 1.63471770e+00 16 -1.53208169e+00 -1.71027479e+00 -4.04760074e-01 17 2.44413446e+00 6.14666320e-01 6.96324490e-02 18 -9.92890375e-01 3.39710060e-01 1.09836900e+00 19 -2.04107807e+00 2.59560107e+00 -1.14786263e+00 20 2.42633005e+00 -1.16804927e+00 -1.75962266e+00 21 1.32709857e+00 1.32187485e+00 -1.68648049e+00 22 -1.36516958e+00 1.71477621e+00 -1.57451427e+00 23 -1.52208924e+00 1.32454290e+00 -3.20475133e-01 24 2.23180142e+00 7.82402031e-01 -1.01680910e+00 25 2.22732318e+00 1.10149502e+00 -1.34355170e-01 26 5.25983350e-01 -2.44442161e+00 -1.32079527e+00 27 -4.80948160e-01 9.79495692e-01 -1.49192284e+00 28 1.41125263e+00 -1.68643171e+00 -1.33229362e+00 29 1.43503054e+00 -5.28048245e-01 -7.63094896e-01 30 -8.56934101e-01 -1.79730186e+00 -8.16606653e-01 31 -1.97597482e+00 -1.93502911e+00 -1.34673334e+00 32 -1.35755119e+00 -1.57516065e+00 -6.88768118e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = H (Configuration in file "config-T-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -41.4493946725 Forces: 1 1.10463136e-01 1.04212938e+00 -1.86704281e+00 2 -8.54363233e-01 1.73429695e-01 1.31866092e+00 3 -5.14498703e-01 -2.00188338e-01 9.36183145e-01 4 1.37415996e+00 2.73088163e-01 -7.60260766e-01 5 1.10519103e+00 -1.02407627e+00 -2.02223388e+00 6 4.95515859e-02 1.49437026e+00 -5.74645483e-01 7 -8.29717028e-01 -2.32740582e-01 1.73093494e+00 8 3.47276051e-01 3.06668364e-02 -2.37267305e-01 9 -4.88698153e-01 -7.32020494e-01 -1.06298017e+00 10 1.38116396e+00 -1.81693144e+00 -1.41799871e+00 11 -3.78772505e-01 4.41272575e-01 1.59046103e+00 12 -7.86106057e-01 5.05868637e-01 1.90901404e+00 13 1.80903461e-01 6.61154665e-01 -9.25719894e-01 14 -6.94581040e-01 5.98289730e-01 -1.25723427e+00 15 -1.29529184e-01 -1.19353858e+00 1.49103606e+00 16 -1.22649149e+00 -2.46252315e-01 4.66704737e-01 17 -6.21924607e-01 -1.28799903e+00 -2.13221072e-01 18 -7.25299360e-01 3.00509380e-01 6.33577104e-01 19 -1.51123060e+00 1.22481886e+00 -1.30646694e-01 20 1.22578276e+00 -1.34887026e+00 1.24929580e+00 21 1.62198870e-01 -7.18621404e-01 -1.77137798e+00 22 -1.06160909e+00 1.65296202e+00 -1.62155163e+00 23 1.21335162e-02 -4.36533172e-01 1.11547114e+00 24 1.55113005e+00 1.26065765e-01 9.00515151e-01 25 3.59583310e-01 9.48801640e-01 -9.92364658e-01 26 7.67674133e-01 1.95051357e-01 -1.76415475e+00 27 -2.47992062e-01 1.24332948e+00 1.63012570e+00 28 -4.28058929e-01 -3.71190254e-01 4.88982575e-02 29 1.05316889e+00 -8.67188344e-01 -8.99525768e-01 30 2.05835481e+00 4.07567185e-01 -9.77399269e-01 31 -9.79426290e-01 -1.06224358e+00 1.55247759e+00 32 -2.60437185e-01 2.19018437e-01 1.92226950e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -57.8969618425 Forces: 1 -7.13256539e+00 -1.50945951e+00 -7.71004735e+00 2 -4.95472850e-01 2.13353171e+00 -4.87287074e+00 3 6.23683411e+00 -7.77427078e+00 6.03111415e+00 4 -7.63366739e+00 1.79411639e+00 -6.85071345e+00 5 -2.59308523e+00 -7.00179276e+00 -7.64235216e+00 6 1.12977947e+00 2.61439431e+00 -2.98666352e+00 7 9.10970483e+00 -3.50691170e+00 1.46882840e+00 8 3.86941885e-01 4.75209386e+00 2.01629042e+00 9 -2.00033895e+00 -1.61081215e+00 -7.34478477e-02 10 -5.60960245e+00 8.04318145e+00 -5.46230944e+00 11 -2.58599601e+00 -1.06587028e+01 -3.74256004e+00 12 -6.16209228e+00 5.44322251e+00 -3.84919508e+00 13 8.63176675e+00 -7.60122439e+00 -6.46674401e+00 14 7.49142155e-02 -3.38625800e-01 6.87133978e-01 15 5.28301732e+00 1.09976643e+00 -4.89335838e+00 16 1.15153800e+01 1.00353850e+01 -1.23936498e+00 17 -5.48109560e+00 -9.87070227e+00 -5.42343880e+00 18 6.55245304e+00 2.08765883e+00 2.01137645e+00 19 6.45003631e+00 -3.76810552e+00 7.92512175e+00 20 -7.47380086e+00 5.51034116e+00 5.89335159e+00 21 -3.27294557e+00 -6.50721916e+00 2.20986335e+00 22 5.75790994e+00 2.04549806e+00 -2.89808546e+00 23 1.34175637e+00 -3.77453992e+00 4.54480984e+00 24 -1.85714839e+00 -2.99024328e+00 5.40197049e+00 25 -7.76431764e+00 2.32975880e+00 5.27375940e+00 26 -4.98830566e-01 9.41313431e+00 1.13174998e+01 27 -1.93423174e+00 3.59046092e+00 2.76187474e+00 28 -8.70330720e-02 3.14500403e-02 2.49592023e-01 29 -5.93606798e+00 -1.82009882e+00 8.90540741e-01 30 4.95453254e+00 3.99259704e+00 -3.20608367e+00 31 4.45425174e+00 1.94145157e+00 3.58745280e+00 32 -3.36098659e+00 1.87466646e+00 5.04665498e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -40.8269270964 Forces: 1 -8.93569385e+00 -8.07718882e-01 6.55003321e+00 2 -3.04910753e+00 1.24221650e+00 6.18146423e+00 3 7.79210081e+00 3.39834038e-02 4.31227955e+00 4 -2.32439760e+00 1.01414190e+00 -7.46039471e+00 5 -6.72996567e+00 -5.14341928e-01 -4.33735342e+00 6 -6.79678086e-01 2.95981276e+00 9.52674191e+00 7 6.09609864e+00 -1.70085217e+00 -4.40208525e-01 8 4.99219523e-01 4.19060579e+00 1.76450175e+00 9 3.15516416e+00 7.28483689e-01 6.09062989e+00 10 -4.96465325e+00 5.26459981e+00 -1.42282730e-01 11 -2.89051562e+00 -1.03453680e+01 -3.90727075e+00 12 -6.15759390e+00 -3.30745117e-01 -7.02431505e+00 13 9.88300634e+00 -6.27802635e+00 -9.37017023e-01 14 5.09075284e+00 -7.06647939e+00 8.43193620e+00 15 -4.67185531e+00 7.39284280e-01 -9.00719331e+00 16 1.19226250e+01 6.65640167e+00 -5.40729681e-01 17 -1.55993603e+00 5.87761679e-01 -8.33813269e+00 18 6.30704148e+00 1.69245447e+00 2.23148157e+00 19 1.51877873e+01 -1.71967446e+00 -3.88323477e+00 20 9.03927980e+00 9.53768698e+00 3.68689078e+00 21 -6.12588152e+00 3.73075646e+00 5.68183300e-01 22 -6.43080707e+00 1.97866843e+00 -8.39736562e+00 23 -7.86788932e+00 -6.02914621e+00 -5.35842035e-01 24 2.16897945e-01 -3.57933223e+00 -2.85315351e+00 25 9.33263858e-01 3.92302141e+00 8.83159996e+00 26 1.36303295e+00 2.37380330e+00 1.18324830e+01 27 -3.08468696e+00 3.52526237e+00 -8.74106397e+00 28 4.51892544e-01 -1.08638022e+01 1.33075071e+00 29 -5.86170492e+00 -1.63341699e+00 1.11355301e+00 30 2.93488330e+00 -3.44885993e+00 -2.83545594e+00 31 -3.17014973e+00 5.47100641e+00 -2.72173044e+00 32 -6.36853012e+00 -1.33218743e+00 -3.49784936e-01 MIXED STRUCTURE (pbc=False)-- Species = Al H Ni (Configuration in file "config-F-AlHNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = -47.1257075075 Forces: 1 -4.51102655e+00 -4.46923911e+00 -7.00193722e+00 2 7.53091889e+00 2.25038217e+00 -1.03674772e+01 3 1.10451548e+01 -1.44112099e+01 7.33877822e+00 4 -1.81546463e+01 7.18033117e+00 9.66854709e+00 5 -8.38636925e+00 -5.40577960e+00 -5.23589042e+00 6 4.85463993e+00 5.84166801e+00 -3.33083936e+00 7 1.28969319e+01 -2.96406710e+00 9.76529701e-01 8 2.69196923e-01 9.87801710e-01 -1.89272981e+00 9 -7.39036879e+00 -1.74431129e+00 -5.95665016e+00 10 -3.15706978e+00 7.04285304e+00 -6.87855512e+00 11 -1.98048564e+00 -2.33458577e+00 8.96998960e+00 12 -4.86914104e-01 1.07469873e+00 3.05609980e-01 13 3.94529058e+00 1.22852586e-01 -4.38794756e+00 14 1.02469630e-01 1.02789784e+00 -1.84225293e+00 15 8.86281034e+00 -1.82302879e+00 -5.66433378e+00 16 8.24780464e+00 9.12080743e+00 2.64952763e+00 17 -2.28379508e-01 -1.28597234e+00 1.24474747e+00 18 -1.21946574e+01 -5.95052593e+00 -1.49266936e+01 19 -6.75365063e+00 -6.31471263e+00 2.74156708e+00 20 1.54413176e-01 -6.59853912e-01 7.69092464e-01 21 -4.88203376e+00 -7.96473440e+00 3.20272539e+00 22 7.36594901e+00 -1.47910492e-01 -2.85142525e+00 23 1.98995360e+00 -8.29912731e-01 9.45773637e-01 24 7.26370326e+00 -7.93757753e-04 1.76591533e+01 25 -2.46011522e+00 6.00985011e-01 -1.31824585e+00 26 -1.00373398e+00 4.98137105e-01 1.94759310e+00 27 -3.99102478e+00 7.49325117e+00 8.90741145e+00 28 -1.67714106e+00 2.10316445e+00 1.04520974e-01 29 3.84591841e-01 7.86724486e+00 2.23319981e+00 30 4.48181005e-01 1.64042848e+00 1.56369587e+00 31 1.69782636e+00 9.17031138e-01 9.04487525e-02 32 1.97780882e-01 5.37102834e-01 3.36066633e-01 MIXED STRUCTURE (pbc=True)-- Species = Al H Ni (Configuration in file "config-T-AlHNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = -32.3901080616 Forces: 1 -7.63071226e+00 5.82402830e+00 -6.39909805e+00 2 5.17084076e+00 2.49491997e+00 -4.67405972e+00 3 6.38245339e+00 -6.53493184e+00 9.75221445e+00 4 -1.40160167e+01 9.05590331e+00 1.05804572e+01 5 -6.67875573e+00 4.39564755e+00 -1.19035547e+01 6 9.03416767e+00 5.14443268e+00 7.59963363e+00 7 1.20734672e+01 5.17315933e-01 5.50421986e+00 8 -1.87046188e-01 1.39107462e+00 -1.33993082e+00 9 -3.79749759e+00 -5.02509495e+00 -2.89043587e+00 10 3.92078550e+00 -2.26948436e+00 -6.40711353e+00 11 -1.97365827e+00 -2.15910956e+00 9.36081327e+00 12 1.53344947e-01 -1.27396339e-01 1.78738487e+00 13 8.73402741e+00 6.86665604e+00 6.06950414e+00 14 -3.99961348e+00 -3.61305844e+00 -6.89932500e+00 15 5.54466030e+00 -2.47571671e+00 -2.65009639e+00 16 3.80725648e+00 -1.02869317e+01 7.06680967e+00 17 1.55054665e-01 -7.44449046e-01 7.33409774e-01 18 -1.18336393e+01 -5.15753300e+00 -1.47479526e+01 19 -3.16305361e+00 -8.06895192e+00 -1.88001272e+00 20 6.51010776e-01 7.38688575e-01 -1.76483406e+00 21 -3.32941052e+00 -2.07571986e+00 6.77782252e+00 22 8.90695729e+00 -1.14969970e-01 -4.15562903e+00 23 9.09338518e-01 -2.31114651e+00 -4.45398113e-01 24 4.48923103e-01 -3.02894972e+00 1.23040449e-01 25 -1.99885805e+00 3.40636795e-01 -1.75846298e+00 26 -2.03807968e+00 -1.25539697e+00 1.58148210e+00 27 -5.03313540e+00 6.50737615e+00 -3.50441785e+00 28 -1.32249330e+00 2.43399588e+00 -7.63963643e-01 29 1.36414762e-01 8.38638465e+00 2.75011046e+00 30 5.13410254e-01 -3.45526773e-01 2.47168523e+00 31 5.02346938e-01 1.87725648e+00 -5.18108377e-01 32 -4.24899266e-02 -3.79949214e-01 5.43805841e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==13259== Memcheck, a memory error detector ==13259== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==13259== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==13259== Command: python runner2.py EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_004 ==13259== ==13259== ==13259== HEAP SUMMARY: ==13259== in use at exit: 4,106,147 bytes in 5,845 blocks ==13259== total heap usage: 60,371 allocs, 54,526 frees, 77,166,891 bytes allocated ==13259== ==13259== LEAK SUMMARY: ==13259== definitely lost: 0 bytes in 0 blocks ==13259== indirectly lost: 0 bytes in 0 blocks ==13259== possibly lost: 172,751 bytes in 105 blocks ==13259== still reachable: 3,933,396 bytes in 5,740 blocks ==13259== suppressed: 0 bytes in 0 blocks ==13259== Rerun with --leak-check=full to see details of leaked memory ==13259== ==13259== For counts of detected and suppressed errors, rerun with: -v ==13259== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2447 from 127) ================================================================================ 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.