!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 Supported species : Cr Fe Ni 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 = 77.99885590846209 Forces: 1 -2.37218585e+01 -4.20422644e+01 -6.40986811e+01 2 -1.05484498e+01 1.44364088e+01 -1.65973747e+01 3 3.62869969e+01 -3.84518794e+01 1.82716229e+01 4 -2.44000007e+01 7.02853135e+01 3.68139616e+01 5 -4.19779194e+00 -2.46174078e+01 -1.54608360e+01 6 7.46655362e+00 8.53339120e-01 -9.54199702e+00 7 2.21604888e+01 -4.90884579e+01 -4.39224517e+01 8 -3.63940665e+01 -2.76843622e+01 8.05476397e+00 9 -4.99480949e+00 -3.90011382e+01 -4.38075309e+01 10 -3.18917480e+00 1.93369755e+01 -2.32028980e+01 11 -1.66533694e+00 -1.22338094e+01 -1.02868739e+01 12 -1.63608747e+01 3.31569147e+01 3.82604362e+01 13 -2.64105635e+01 -5.11338626e+00 -8.18774040e+01 14 6.44573113e+00 7.69226085e+00 -5.05246607e+00 15 7.84490101e+01 1.51112217e+01 3.47408860e+01 16 9.05513450e+00 4.30615335e+01 3.37330633e+01 17 -3.48062686e+01 -1.21950744e+01 -1.17415515e+01 18 1.69541788e+01 2.63617467e+01 -5.84335592e+00 19 2.11831461e+01 -2.33090578e+01 2.62698933e+01 20 -5.95447320e+00 8.83374513e+00 9.00493159e+00 21 -3.48523299e+01 -1.82583781e+01 5.63104095e+00 22 3.17756338e+01 4.16611730e+01 3.26969328e+01 23 1.91052001e+01 -9.39776395e-01 2.94694532e+01 24 -4.18499781e+00 2.77085018e+00 4.55707942e+00 25 -2.47487869e+01 -8.38875384e+00 8.67714056e+00 26 1.16236966e+01 2.35993984e+01 -1.77458109e+01 27 3.34494866e+01 -6.06456567e+01 2.45361951e+01 28 -6.05662064e+01 4.53965255e+01 4.76709502e+00 29 -1.22584374e+01 -1.21391718e+01 8.16705117e+00 30 8.96168677e+00 1.21293616e+01 3.66634814e+00 31 1.84822137e+01 -7.02603494e+00 1.24185704e+01 32 7.85526936e+00 1.64478416e+01 9.44276612e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 77.99885590846209 Forces: 1 -2.37218585e+01 -4.20422644e+01 -6.40986811e+01 2 -1.05484498e+01 1.44364088e+01 -1.65973747e+01 3 3.62869969e+01 -3.84518794e+01 1.82716229e+01 4 -2.44000007e+01 7.02853135e+01 3.68139616e+01 5 -4.19779194e+00 -2.46174078e+01 -1.54608360e+01 6 7.46655362e+00 8.53339120e-01 -9.54199702e+00 7 2.21604888e+01 -4.90884579e+01 -4.39224517e+01 8 -3.63940665e+01 -2.76843622e+01 8.05476397e+00 9 -4.99480949e+00 -3.90011382e+01 -4.38075309e+01 10 -3.18917480e+00 1.93369755e+01 -2.32028980e+01 11 -1.66533694e+00 -1.22338094e+01 -1.02868739e+01 12 -1.63608747e+01 3.31569147e+01 3.82604362e+01 13 -2.64105635e+01 -5.11338626e+00 -8.18774040e+01 14 6.44573113e+00 7.69226085e+00 -5.05246607e+00 15 7.84490101e+01 1.51112217e+01 3.47408860e+01 16 9.05513450e+00 4.30615335e+01 3.37330633e+01 17 -3.48062686e+01 -1.21950744e+01 -1.17415515e+01 18 1.69541788e+01 2.63617467e+01 -5.84335592e+00 19 2.11831461e+01 -2.33090578e+01 2.62698933e+01 20 -5.95447320e+00 8.83374513e+00 9.00493159e+00 21 -3.48523299e+01 -1.82583781e+01 5.63104095e+00 22 3.17756338e+01 4.16611730e+01 3.26969328e+01 23 1.91052001e+01 -9.39776395e-01 2.94694532e+01 24 -4.18499781e+00 2.77085018e+00 4.55707942e+00 25 -2.47487869e+01 -8.38875384e+00 8.67714056e+00 26 1.16236966e+01 2.35993984e+01 -1.77458109e+01 27 3.34494866e+01 -6.06456567e+01 2.45361951e+01 28 -6.05662064e+01 4.53965255e+01 4.76709502e+00 29 -1.22584374e+01 -1.21391718e+01 8.16705117e+00 30 8.96168677e+00 1.21293616e+01 3.66634814e+00 31 1.84822137e+01 -7.02603494e+00 1.24185704e+01 32 7.85526936e+00 1.64478416e+01 9.44276612e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 140.03761812982046 Forces: 1 -4.17410281e+00 -4.28524540e+00 -2.82053657e+00 2 -1.45513855e+01 -1.71222524e+01 -3.44907147e+01 3 7.51123607e+00 -1.15284069e+01 -7.93036368e+00 4 -2.81016238e+01 -3.02535237e+01 1.12797979e+01 5 -6.36228805e+01 -7.71792519e+01 -3.74495112e+01 6 1.03196937e+02 4.66865838e+01 -4.79560864e+01 7 1.12063843e+01 -5.24149031e+01 4.43693788e+00 8 -7.14058935e+01 -4.98088856e+01 3.60402269e+01 9 -4.49116734e+01 -6.62201302e+01 -1.27026436e+02 10 3.13899844e+01 2.43397668e+01 -3.97531238e+01 11 9.35466263e+01 -9.06397788e+01 -2.29300394e+00 12 -1.05773090e+02 1.65301500e+02 4.57259839e+01 13 -2.95598572e+01 1.43557022e+01 -5.71151756e+01 14 9.12933368e+00 1.03765759e+01 -6.53662048e+00 15 1.08567745e+02 4.95487011e+01 1.40848314e+01 16 -1.69323790e+01 4.25073551e+01 -1.46439438e+01 17 -3.79397113e+01 -3.78280329e+01 -8.94752520e+00 18 -3.01477341e+00 -2.99392954e+01 -1.56886949e+01 19 -4.42593740e+00 -1.10462778e+01 1.23538545e+01 20 -1.35376706e+01 5.40895104e+00 2.15168181e+01 21 -2.70888993e+01 -2.21426472e+01 -1.71429277e+01 22 4.28143520e+01 1.15385295e+01 2.70231045e+01 23 2.52812132e+01 -3.61027110e+00 2.58577665e+01 24 3.18332031e+01 -5.11200745e+01 5.75259188e+01 25 -9.26077289e+01 -7.78888734e+01 -8.11075957e+00 26 6.21987363e+01 1.09747145e+02 5.04297630e+00 27 -6.97941873e+01 4.12178294e+01 9.36408189e+01 28 -2.55797806e+01 5.03340608e+01 7.02863489e+01 29 4.98383324e+01 5.59742267e+00 -5.26513332e+01 30 3.88276457e+01 3.75656261e+01 -5.07513100e+00 31 2.66880516e+01 -9.53274131e+00 4.32156330e+01 32 1.09917937e+01 2.80348419e+01 1.76008710e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 140.03761812982046 Forces: 1 -4.17410281e+00 -4.28524540e+00 -2.82053657e+00 2 -1.45513855e+01 -1.71222524e+01 -3.44907147e+01 3 7.51123607e+00 -1.15284069e+01 -7.93036368e+00 4 -2.81016238e+01 -3.02535237e+01 1.12797979e+01 5 -6.36228805e+01 -7.71792519e+01 -3.74495112e+01 6 1.03196937e+02 4.66865838e+01 -4.79560864e+01 7 1.12063843e+01 -5.24149031e+01 4.43693788e+00 8 -7.14058935e+01 -4.98088856e+01 3.60402269e+01 9 -4.49116734e+01 -6.62201302e+01 -1.27026436e+02 10 3.13899844e+01 2.43397668e+01 -3.97531238e+01 11 9.35466263e+01 -9.06397788e+01 -2.29300394e+00 12 -1.05773090e+02 1.65301500e+02 4.57259839e+01 13 -2.95598572e+01 1.43557022e+01 -5.71151756e+01 14 9.12933368e+00 1.03765759e+01 -6.53662048e+00 15 1.08567745e+02 4.95487011e+01 1.40848314e+01 16 -1.69323790e+01 4.25073551e+01 -1.46439438e+01 17 -3.79397113e+01 -3.78280329e+01 -8.94752520e+00 18 -3.01477341e+00 -2.99392954e+01 -1.56886949e+01 19 -4.42593740e+00 -1.10462778e+01 1.23538545e+01 20 -1.35376706e+01 5.40895104e+00 2.15168181e+01 21 -2.70888993e+01 -2.21426472e+01 -1.71429277e+01 22 4.28143520e+01 1.15385295e+01 2.70231045e+01 23 2.52812132e+01 -3.61027110e+00 2.58577665e+01 24 3.18332031e+01 -5.11200745e+01 5.75259188e+01 25 -9.26077289e+01 -7.78888734e+01 -8.11075957e+00 26 6.21987363e+01 1.09747145e+02 5.04297630e+00 27 -6.97941873e+01 4.12178294e+01 9.36408189e+01 28 -2.55797806e+01 5.03340608e+01 7.02863489e+01 29 4.98383324e+01 5.59742267e+00 -5.26513332e+01 30 3.88276457e+01 3.75656261e+01 -5.07513100e+00 31 2.66880516e+01 -9.53274131e+00 4.32156330e+01 32 1.09917937e+01 2.80348419e+01 1.76008710e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -22.354777914565553 Forces: 1 -2.62037385e+00 -1.31480543e+01 -9.29604685e+00 2 -1.98689270e+01 -3.78066384e+01 -3.11500285e+01 3 -1.69627112e+00 -1.87210530e+00 3.25146407e+00 4 -4.27424121e+01 -3.37217064e+01 1.76217798e+01 5 -2.20411696e+01 -2.72365568e+00 -3.29077820e+01 6 6.70428071e+00 -5.23102744e-01 -7.04586181e+00 7 2.38783635e+01 -6.89555515e+00 3.07610890e+01 8 -5.36620719e+01 -5.05317131e+01 -5.12666841e+01 9 -7.53359206e+00 1.81837302e+01 -2.06524633e+01 10 -6.28571871e+00 1.20340396e+01 -6.13865949e+00 11 3.48799015e+01 3.05075873e+01 2.79657503e+01 12 3.72522695e+00 3.65453169e+01 -2.77269344e+01 13 1.15942773e+01 1.53496419e+01 -2.34341318e+01 14 3.68107640e+00 7.28065075e+00 -6.54515960e+00 15 5.86870085e+01 2.10144092e+01 8.07450255e+00 16 -8.12178087e+00 1.77041256e+01 4.10532265e+00 17 -5.31978363e-02 -5.96897879e+00 -9.25650966e+00 18 -2.34632451e+01 -1.40388277e+01 -4.16814986e-01 19 -3.74993420e+00 -3.21195943e+00 7.06025690e+00 20 -1.54673610e+00 8.43038921e+00 6.81038024e+00 21 2.53462142e+00 -6.86337538e+00 -6.65446869e+00 22 7.45134070e+01 -3.39096621e+01 3.38158735e+01 23 3.50112185e+00 -1.33913447e+00 2.37552907e+00 24 6.19246088e+00 -1.18631853e+01 1.15556893e+01 25 -1.78964514e+01 -2.90832706e+01 2.67261502e+01 26 -3.40564698e+01 -9.79283326e+00 -2.89903756e+01 27 -1.30451849e+01 8.10638501e+00 8.57380826e+00 28 -8.16479302e-01 9.99148137e-01 2.01931468e+00 29 -2.76365573e+01 6.03933727e+01 1.70539134e+01 30 1.57814881e+00 1.32953850e+00 -1.10056171e+00 31 1.68277214e+01 6.83955161e+00 1.76155023e+01 32 3.85389569e+01 1.85758713e+01 3.71961564e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -22.354777914565553 Forces: 1 -2.62037385e+00 -1.31480543e+01 -9.29604685e+00 2 -1.98689270e+01 -3.78066384e+01 -3.11500285e+01 3 -1.69627112e+00 -1.87210530e+00 3.25146407e+00 4 -4.27424121e+01 -3.37217064e+01 1.76217798e+01 5 -2.20411696e+01 -2.72365568e+00 -3.29077820e+01 6 6.70428071e+00 -5.23102744e-01 -7.04586181e+00 7 2.38783635e+01 -6.89555515e+00 3.07610890e+01 8 -5.36620719e+01 -5.05317131e+01 -5.12666841e+01 9 -7.53359206e+00 1.81837302e+01 -2.06524633e+01 10 -6.28571871e+00 1.20340396e+01 -6.13865949e+00 11 3.48799015e+01 3.05075873e+01 2.79657503e+01 12 3.72522695e+00 3.65453169e+01 -2.77269344e+01 13 1.15942773e+01 1.53496419e+01 -2.34341318e+01 14 3.68107640e+00 7.28065075e+00 -6.54515960e+00 15 5.86870085e+01 2.10144092e+01 8.07450255e+00 16 -8.12178087e+00 1.77041256e+01 4.10532265e+00 17 -5.31978363e-02 -5.96897879e+00 -9.25650966e+00 18 -2.34632451e+01 -1.40388277e+01 -4.16814986e-01 19 -3.74993420e+00 -3.21195943e+00 7.06025690e+00 20 -1.54673610e+00 8.43038921e+00 6.81038024e+00 21 2.53462142e+00 -6.86337538e+00 -6.65446869e+00 22 7.45134070e+01 -3.39096621e+01 3.38158735e+01 23 3.50112185e+00 -1.33913447e+00 2.37552907e+00 24 6.19246088e+00 -1.18631853e+01 1.15556893e+01 25 -1.78964514e+01 -2.90832706e+01 2.67261502e+01 26 -3.40564698e+01 -9.79283326e+00 -2.89903756e+01 27 -1.30451849e+01 8.10638501e+00 8.57380826e+00 28 -8.16479302e-01 9.99148137e-01 2.01931468e+00 29 -2.76365573e+01 6.03933727e+01 1.70539134e+01 30 1.57814881e+00 1.32953850e+00 -1.10056171e+00 31 1.68277214e+01 6.83955161e+00 1.76155023e+01 32 3.85389569e+01 1.85758713e+01 3.71961564e+01 MIXED STRUCTURE (pbc=False)-- Species = Cr Fe Ni (Configuration in file "config-F-CrFeNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 80.67712075932386 Forces: 1 -1.61825972e+01 -7.42158565e+00 -1.95072239e+01 2 5.65228653e+01 -7.72368082e+01 -4.93568576e+01 3 2.89399549e+01 -2.02811379e+01 -1.49428057e+01 4 -6.01326479e+01 -7.77665095e+01 6.38551354e+01 5 -3.98704300e+00 -2.99626138e+01 -2.79484130e+01 6 2.24313089e+01 7.57071858e+00 -1.67084279e+01 7 2.20616846e+01 -2.36438875e+01 -1.76794310e+01 8 -1.20762455e+01 2.40872261e+01 3.32207386e+01 9 -1.07435924e+02 6.40054145e+01 -1.27810261e+02 10 4.67444375e+01 3.50556879e+01 -8.56623935e+01 11 6.75085614e+01 2.64236235e+01 9.31963005e+01 12 -8.37276865e+01 3.70436551e+01 5.06938452e+01 13 4.99471174e+01 -3.18656618e+00 -4.60913894e+01 14 9.80609215e+00 1.04856267e+01 -1.00024263e+01 15 7.83953896e+00 -2.07146379e+01 -8.10537288e+00 16 2.77169231e+01 2.03443350e+01 -8.00694655e+00 17 -5.78938281e+01 -1.17390159e+01 -3.97602289e+00 18 8.66858473e+00 -4.15739762e+01 -2.44626182e+01 19 4.63915077e+01 -2.25479258e+01 2.99070615e+01 20 -2.78115799e+01 9.09992504e+00 2.00741540e+01 21 -1.54095724e+01 -1.93326036e+01 4.28886395e+00 22 2.08216172e+01 2.99272907e+01 3.20097142e+00 23 5.85504285e+00 -9.26882480e+00 8.01317760e+00 24 -7.51225696e+00 8.15092557e-01 1.52653224e+01 25 -5.07475743e+01 1.25310135e+01 2.03913671e+01 26 -1.14166541e+01 2.18147645e+01 2.82289680e+01 27 -1.50464520e+01 1.97694889e+01 7.75380593e+01 28 -6.66965822e+00 1.07475267e+01 6.90361232e+00 29 4.03030043e+01 -1.21839079e+00 -2.84837109e+01 30 1.53450963e+00 2.33989302e+01 1.20586102e+01 31 1.12968619e+01 -6.11546974e+00 6.74583810e+00 32 1.66010713e+00 1.88896338e+01 1.51622752e+01 MIXED STRUCTURE (pbc=True)-- Species = Cr Fe Ni (Configuration in file "config-T-CrFeNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 305.25247121158105 Forces: 1 -1.00089725e+02 3.89478101e+01 -6.05534460e+01 2 8.96351065e+01 -7.15964334e+01 -4.00224259e+01 3 9.90790380e+01 1.78163910e+02 -6.70848275e+01 4 -8.18073708e+01 -6.59046363e+01 7.80197130e+01 5 1.43508842e+01 -3.59155171e+01 -5.89550729e+01 6 3.01734158e+01 2.72451278e+01 1.88324129e+01 7 1.83717999e+01 -3.47935363e+00 -2.28577003e+01 8 8.22500680e+00 5.60552954e+01 4.77214068e+01 9 -1.37885363e+02 8.17140634e+01 -1.34919694e+02 10 1.33187648e+02 -1.27162671e+01 -1.95733958e+02 11 9.97336136e+01 2.14917801e+00 1.15615511e+02 12 -2.06592091e+02 -8.58115451e+01 1.15480233e+02 13 7.38633379e+01 -2.25092570e+01 -3.79800155e+01 14 1.80090713e+01 2.34329407e+00 -7.92610682e+00 15 -5.18530220e+01 -2.91262014e+01 -5.75628731e+01 16 8.67463543e+01 -4.02530696e+01 -1.89166183e+01 17 -1.15942007e+02 1.22510335e+00 4.99707492e+01 18 2.83759719e+01 -4.73976257e+01 -3.09825706e+01 19 8.06573667e+01 -3.41265509e+01 2.76097698e+01 20 -3.13135321e+01 6.66482916e+01 -5.71165737e+00 21 1.90038278e+00 1.39628596e+01 4.24514406e+01 22 1.08640660e+01 3.81337986e+01 1.38305974e+00 23 -5.23974966e+01 -4.39000825e+01 -6.81288703e+00 24 -2.11318235e+01 1.20171201e+01 -3.23571106e+01 25 -2.79128205e+01 1.12156487e+00 5.32815155e+01 26 3.00519121e+00 -1.03680442e+02 1.41893118e+02 27 -4.57772342e-01 3.54266128e+01 8.30563739e+01 28 -2.86189748e+01 1.19046542e+01 -1.16777905e+01 29 5.81763521e+01 -1.10158899e+01 -4.19315826e+01 30 -3.06112887e+00 2.62452096e+01 3.30684994e+01 31 -3.04345495e+00 -2.01079807e+01 2.39508120e+01 32 7.75197462e+00 3.42369586e+01 -3.48278761e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==4159577== Memcheck, a memory error detector ==4159577== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==4159577== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==4159577== Command: python runner2.py EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 ==4159577== ==4161085== Warning: invalid file descriptor 1024 in syscall close() ==4161085== Warning: invalid file descriptor 1025 in syscall close() ==4161085== Warning: invalid file descriptor 1026 in syscall close() ==4161085== Warning: invalid file descriptor 1027 in syscall close() ==4161085== Use --log-fd= to select an alternative log fd. ==4161085== Warning: invalid file descriptor 1028 in syscall close() ==4161085== Warning: invalid file descriptor 1029 in syscall close() ==4159577== ==4159577== HEAP SUMMARY: ==4159577== in use at exit: 2,257,767 bytes in 1,704 blocks ==4159577== total heap usage: 102,152 allocs, 100,448 frees, 214,818,251 bytes allocated ==4159577== ==4159577== LEAK SUMMARY: ==4159577== definitely lost: 0 bytes in 0 blocks ==4159577== indirectly lost: 0 bytes in 0 blocks ==4159577== possibly lost: 180,827 bytes in 103 blocks ==4159577== still reachable: 2,076,908 bytes in 1,600 blocks ==4159577== of which reachable via heuristic: ==4159577== stdstring : 38 bytes in 1 blocks ==4159577== suppressed: 32 bytes in 1 blocks ==4159577== Rerun with --leak-check=full to see details of leaked memory ==4159577== ==4159577== For lists of detected and suppressed errors, rerun with: -s ==4159577== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 7992 from 565) ================================================================================ 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.