!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Wu_Trinkle_CuAg__MO_270337113239_004 Supported species : Ag Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 195.308871399 Forces: 1 -7.72080993e+00 -1.67240225e+01 -1.43952120e+01 2 -5.59063121e+00 7.23923631e+00 -1.60198075e+01 3 5.51123495e+00 -1.56921862e+01 -2.85852668e+00 4 -1.46718260e+01 8.11057250e+00 6.86166944e+00 5 2.02340908e+00 -2.15829247e+01 -9.49662313e+00 6 1.28921922e+01 2.57418373e+00 -1.51894848e+01 7 1.30091047e+01 -2.58553319e+01 -1.40896489e+01 8 -1.09959932e+01 -1.07601536e+01 4.58470116e+00 9 -1.06578627e+01 -1.47893665e+01 -2.38445348e+01 10 1.27883277e+01 2.21249788e+01 -1.80398993e+01 11 1.80579488e+00 -1.33500169e+01 -9.36588118e+00 12 -2.42029361e+01 2.14187888e+01 1.05586815e+01 13 -8.98239310e+00 -5.48443771e+00 -4.02707086e+01 14 1.22771707e+01 1.50458580e+01 -1.26465318e+01 15 3.70534826e+01 -8.06819278e+00 5.13531124e+00 16 -1.40286441e+00 3.62934907e+01 2.98813278e+00 17 -2.37463096e+01 -1.47718803e+01 -5.48493723e+00 18 8.79282305e+00 1.03659241e+01 -1.85523426e+00 19 8.67724462e+00 -1.76882860e+01 1.51900124e+01 20 -1.29395034e+01 9.76868389e+00 1.52256610e+01 21 -1.19586323e+01 -1.50777923e+01 6.92245831e+00 22 2.23383343e+01 1.72237868e+01 1.24718850e+01 23 7.45987962e+00 -4.29722749e+00 1.26062613e+01 24 1.43017683e+00 -4.49340348e+00 1.14659934e+01 25 -2.96052937e+01 -1.92401850e+00 1.38810292e+01 26 -6.24022826e+00 2.92317532e+01 -5.88491755e+00 27 4.43923580e-01 -2.21163926e+01 1.65313720e+01 28 -2.35884909e+01 1.76343313e+01 7.67531550e+00 29 4.21908416e-01 -1.44318578e+01 8.08781650e+00 30 1.56255574e+01 1.76437558e+01 3.25357637e+00 31 2.08587026e+01 -7.09329874e+00 1.53970287e+01 32 8.89450750e+00 1.95254462e+01 2.06050418e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 392.054620804 Forces: 1 1.59730731e+01 -1.33366564e+01 3.14083333e+00 2 -1.47361870e+01 3.32678740e+00 1.25533921e+01 3 4.62494741e+00 5.70006233e+00 9.73490173e-01 4 1.20113025e+01 1.41980424e+01 9.82875669e+00 5 3.96808968e+00 -7.37576568e+00 -3.28326150e+00 6 -2.07977070e+01 2.08441929e+01 1.41331777e+00 7 -3.09947175e+00 -1.61707736e+01 -1.20245981e+01 8 -1.24050016e+01 -1.04990886e+01 5.70394279e+00 9 -1.18695828e+01 -2.66568986e+01 5.54921466e+00 10 1.29106254e+01 1.05600020e+01 -1.55119795e+00 11 2.02553199e+00 -1.36731100e+01 -9.08002872e+00 12 -1.14980436e+00 6.44910590e+00 1.94203817e+01 13 -7.02120496e+00 -6.62021306e+00 -2.34410665e+01 14 -1.26386476e+01 5.64496536e+00 -1.39921221e+01 15 2.11101115e+01 -7.89909112e+00 6.09056314e+00 16 -1.90831574e-01 2.00948332e+01 4.17972312e+00 17 4.57248957e+00 -1.62681889e+01 -6.67417798e+00 18 1.19147070e+01 1.06536626e+01 -2.02882779e+00 19 8.79659090e+00 3.09299371e+00 6.24196354e+00 20 1.26250688e+01 2.54649186e+01 -4.89685503e+00 21 -1.22500928e+01 1.89035328e+00 8.02515875e+00 22 -2.70332883e+00 2.75646734e+01 1.12271939e+01 23 -2.03744990e+01 -2.08044276e+01 -9.52916738e+00 24 1.19710804e+01 2.59444864e+00 -1.80053815e+01 25 -1.55009103e+01 -5.27354137e+00 1.35563400e+01 26 -3.84191796e+00 7.83591538e+00 -7.93214785e+00 27 9.80785077e+00 -2.48481340e+01 -1.03810556e+01 28 -2.21665389e+01 1.25633874e+01 -1.16332899e+01 29 4.63379042e-01 -1.46055668e+01 8.03003153e+00 30 3.00028270e+00 2.61050938e+00 5.48488960e+00 31 1.27030086e+01 -8.68239511e+00 6.47003928e+00 32 1.22675871e+01 1.16249970e+01 6.56394590e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -48.2594167435 Forces: 1 -2.41182176e+00 -3.24056062e+00 -3.15558019e+00 2 4.90699971e+00 -3.87333263e+00 -4.02398206e+00 3 5.46501779e+00 -1.11975880e+01 -4.63356770e+00 4 -8.33688901e+00 4.25160016e+00 -4.74513229e+00 5 -1.13865057e+01 -3.72170680e+00 -1.00724101e+01 6 5.98315057e+00 8.24119208e-01 -2.94560106e+00 7 1.16515994e+01 -3.30646519e+00 1.03350754e+01 8 6.68341549e+00 8.21889394e+00 -1.76978580e+01 9 -9.12656637e+00 2.61406311e+00 -4.25519334e+00 10 5.33906348e+00 2.20992229e+00 -5.91527874e+00 11 7.91365691e+00 5.20669346e+00 -1.66573705e+00 12 -4.12606622e+00 2.01740076e+00 4.34294701e+00 13 -4.16023242e+00 1.51619021e+00 -3.10085862e+00 14 6.27558350e+00 2.68980918e+00 -6.41552115e+00 15 1.14333590e+01 -4.95599576e+00 -1.84015505e+00 16 -9.98662847e+00 8.60575127e+00 3.77839387e+00 17 -5.46935394e+00 -4.80510220e+00 6.91103715e+00 18 -8.66259345e+00 2.48823124e+00 1.24160899e+01 19 5.50120997e-01 -1.37961048e+00 1.03258929e-01 20 -1.97676543e+00 -6.13709109e-01 2.80811215e+00 21 4.33643447e+00 -1.57289246e+01 1.23632080e+01 22 5.41950725e+00 2.19311135e-01 -3.31481432e+00 23 2.47496553e+00 -6.69817040e+00 3.37916898e+00 24 -4.25903804e+00 2.01497742e+00 3.06206818e+00 25 -7.92700772e+00 5.62753136e+00 4.16354587e+00 26 -1.71301015e+00 2.73563070e+00 -3.55976233e+00 27 3.24371009e+00 -2.62328374e+00 4.05756257e+00 28 -3.35650429e+00 2.45104219e+00 2.17933038e-01 29 -3.61710267e+00 5.02221447e+00 4.69112862e+00 30 1.29949326e+00 7.56112332e-01 -2.35313727e-01 31 4.36436321e+00 -1.26153955e+00 2.17636246e+00 32 -8.24355039e-01 3.93649463e+00 2.77087351e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -34.0171828795 Forces: 1 -4.76403572e-01 -4.56982110e+00 -2.25507774e+00 2 4.22643043e+00 -1.95062614e+00 1.68409238e+00 3 8.57174884e+00 -4.21258669e+00 -5.50020604e+00 4 -7.35091933e+00 4.28515043e+00 -5.13987076e+00 5 -1.38287922e+01 -2.33579035e+00 -8.00253950e+00 6 6.42145667e+00 4.25310872e+00 6.65783711e+00 7 1.01061604e+01 1.11853596e+00 1.04138439e+01 8 6.72656046e+00 8.17915288e+00 -1.77017615e+01 9 -7.26632288e+00 3.64681567e+00 -1.72444701e+00 10 5.38246416e+00 3.61443317e+00 -2.80138915e+00 11 7.94659548e+00 5.31429552e+00 -1.66659259e+00 12 -5.70098640e+00 -4.75626212e+00 3.58438929e+00 13 -6.41626219e+00 4.93765133e+00 5.31471961e+00 14 6.98759515e+00 5.33336423e+00 -1.05176137e+00 15 9.60360979e+00 -4.69945139e+00 -2.07498921e+00 16 -1.16853873e+01 4.97240462e+00 4.92941940e+00 17 2.26407643e+00 -3.39605109e+00 5.73065216e+00 18 -8.62152422e+00 2.53119697e+00 1.24493942e+01 19 1.72636784e+00 -3.59907884e+00 -3.05224288e+00 20 1.82019159e+00 -4.68737932e-01 7.53184683e-01 21 6.26362882e+00 -1.18425020e+01 1.17994292e+01 22 -3.20041854e+00 2.84139887e+00 -4.51863964e+00 23 2.22720701e+00 -9.90353699e+00 -1.56166586e+00 24 -7.13791886e+00 -1.02940363e+00 -8.52884327e+00 25 -5.08035870e+00 6.75806269e+00 4.33243900e+00 26 -2.87347558e+00 -3.64407701e+00 -1.21286978e+00 27 3.70797823e+00 -3.63698536e+00 1.78217004e-01 28 6.17388960e+00 4.87864140e+00 3.50383439e+00 29 -3.65416731e+00 5.04715162e+00 4.67472747e+00 30 -6.09575599e+00 -3.24893532e+00 -4.53605311e+00 31 1.32786751e+00 -7.76410749e+00 -5.97692169e+00 32 -2.09513535e+00 3.34658943e+00 1.29969118e+00 MIXED STRUCTURE (pbc=False)-- Species = Ag Cu (Configuration in file "config-F-AgCu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 43.9802216134 Forces: 1 -1.85926613e+00 -4.26195791e+00 -5.58081212e+00 2 -5.83887170e+00 -2.57791038e+00 -6.17313926e+00 3 -4.09912012e+00 -9.07212425e+00 -8.75449916e+00 4 -1.25858526e+01 3.72750591e+00 -5.09407713e+00 5 -5.68941400e+00 -1.25545396e+01 -1.02615365e+01 6 1.28099420e+01 3.24419520e+00 -6.12445227e+00 7 8.36799531e+00 -1.18674869e+01 7.92902864e-01 8 -6.29389451e+00 3.48229806e+00 -1.57023116e+00 9 -8.95680712e+00 -4.33260794e+00 -6.62781889e+00 10 -2.07151173e+00 1.79783537e+01 -2.80411427e+01 11 -5.58063010e+00 -1.21348408e+01 7.24287915e+00 12 -1.57688229e+01 1.11075891e+01 6.55611093e+00 13 4.42613810e+00 6.89661175e+00 -1.51410044e+01 14 1.18456486e+01 4.42337832e+00 -1.20090464e+01 15 5.80805249e+00 -1.81990023e+00 2.08072951e+00 16 6.80863838e+00 1.26357482e+01 8.33778665e+00 17 -7.39879787e+00 -1.01953224e+01 -8.60562063e-01 18 1.33019342e-01 -6.72568022e+00 5.71210590e+00 19 1.51274674e+00 -8.10715237e+00 8.83920031e+00 20 -6.80801287e+00 3.85062813e+00 7.07370549e+00 21 5.53866381e+00 -9.56996048e+00 3.23070621e+00 22 2.01056516e+01 1.55096336e+00 7.75917130e+00 23 2.37237044e+00 -5.12914205e+00 5.03390475e+00 24 6.10628841e+00 -1.06506278e+01 1.08241159e+01 25 -1.09455981e+01 3.04688275e+00 -1.83453679e+00 26 -6.79209433e+00 1.05703552e+01 5.25343923e+00 27 -5.76240067e+00 1.95193168e+00 1.46168826e+01 28 -6.44267106e+00 9.39050654e+00 5.13037673e+00 29 1.29227191e+01 1.83301278e+00 1.35750154e+00 30 3.80162391e+00 2.34904499e+00 2.36140156e+00 31 4.83442158e+00 3.47077866e+00 3.81834963e-01 32 5.49984593e+00 7.48946898e+00 5.48810332e+00 MIXED STRUCTURE (pbc=True)-- Species = Ag Cu (Configuration in file "config-T-AgCu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 108.121388893 Forces: 1 2.72319482e+00 -4.33587075e-01 9.78533096e-01 2 -1.07286751e+01 -5.71010475e+00 4.87676224e+00 3 -4.73541775e+00 -9.70976242e-01 -6.61987773e+00 4 -2.80542771e+00 3.26605486e+00 -6.97331536e+00 5 -5.71402315e+00 1.78528931e+00 -6.58583400e+00 6 1.14230322e+01 5.63375301e+00 -2.33552139e-01 7 5.98119501e+00 -5.45261240e-01 3.89623057e+00 8 -6.32901378e+00 4.04306550e+00 -1.56149858e+00 9 -4.09457839e+00 -1.12099359e+01 -2.84414978e+00 10 -2.00221335e+00 1.32274085e+01 -1.48426819e+01 11 -5.19032210e+00 -1.19497832e+01 7.28008570e+00 12 -3.18790902e+00 -3.28887264e+00 -4.74867569e+00 13 8.28931938e+00 1.44596958e+01 1.32160746e+01 14 7.41960298e+00 -7.48106562e+00 -1.34369013e+01 15 -2.93539109e+00 -2.92348013e+00 4.26716052e+00 16 5.39127269e+00 -7.19933535e+00 7.44544158e+00 17 5.79169837e+00 3.45986253e+00 8.61159356e+00 18 1.46920125e-01 -6.56636751e+00 5.44483268e+00 19 -8.17682648e-01 2.87252606e+00 -5.05184781e-01 20 -4.53645118e+00 6.85983116e+00 1.42195498e+00 21 7.63096476e+00 7.73481040e+00 4.90340818e+00 22 7.91471582e+00 6.26411794e+00 9.25398226e+00 23 -2.85017260e+00 2.92714348e-02 8.68603902e+00 24 7.96082044e+00 -1.45260873e+01 -2.25950779e+01 25 -6.10328704e+00 3.43659590e+00 -3.67569030e+00 26 -1.07438847e+01 -3.33675202e-01 2.44698333e+00 27 -9.98140700e+00 6.17065454e+00 -3.27660146e+00 28 -4.47660804e+00 6.26287402e+00 -3.01651779e+00 29 1.31180150e+01 1.66924852e+00 1.33579980e+00 30 -2.95957285e+00 -9.15828780e+00 1.34257709e+00 31 -3.51009588e+00 -4.76242955e-01 -3.48726399e-01 32 9.91138177e+00 -4.40199649e+00 5.85682587e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==10661== Memcheck, a memory error detector ==10661== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==10661== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==10661== Command: python runner2.py EAM_Dynamo_Wu_Trinkle_CuAg__MO_270337113239_004 ==10661== ==10661== ==10661== HEAP SUMMARY: ==10661== in use at exit: 4,109,965 bytes in 5,851 blocks ==10661== total heap usage: 76,334 allocs, 70,483 frees, 73,350,976 bytes allocated ==10661== ==10661== LEAK SUMMARY: ==10661== definitely lost: 0 bytes in 0 blocks ==10661== indirectly lost: 0 bytes in 0 blocks ==10661== possibly lost: 172,751 bytes in 105 blocks ==10661== still reachable: 3,937,214 bytes in 5,746 blocks ==10661== suppressed: 0 bytes in 0 blocks ==10661== Rerun with --leak-check=full to see details of leaked memory ==10661== ==10661== For counts of detected and suppressed errors, rerun with: -v ==10661== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2419 from 125) ================================================================================ 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.