!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Albe_Nordlund_Averback_PtC__MO_500121566391_000 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 = 5515.79287664 Forces: 1 -5.54377615e+02 -4.64496298e+02 -6.00205665e+02 2 2.67654967e+01 7.06603793e+01 -8.73390811e+02 3 -2.10833776e+02 -8.35317873e+02 5.41636520e+01 4 -5.25764871e+02 4.06259121e+02 -1.21269483e+02 5 3.96611408e+02 -6.77269377e+02 7.65151217e+01 6 1.72921218e+02 -2.13237372e+01 -3.23563547e+02 7 4.25139932e+02 -4.20921485e+02 -2.08638111e+02 8 8.17494456e+02 -5.94195757e+02 -1.63125110e+02 9 -3.04812358e+02 -1.14343888e+02 -8.03584204e+02 10 -9.40685832e+01 7.23050547e+02 -2.59294933e+02 11 -1.77639463e+02 -5.24102264e+01 -1.28565001e+02 12 -7.41299821e+02 5.23225837e+02 2.57158773e+02 13 7.69824258e+00 -1.47690478e+02 -1.08212650e+03 14 5.62871301e+02 6.45684804e+02 -3.76702867e+02 15 8.74179696e+02 -2.49791068e+02 -2.60156395e+02 16 -1.56597516e+01 8.61503768e+02 2.19988607e+02 17 -5.07702438e+02 -3.05485228e+02 1.77784084e+02 18 -6.55314472e+01 -1.06790481e+02 2.66638099e+02 19 -2.91005420e+02 -3.07874401e+02 4.80457870e+02 20 -2.65780091e+02 7.84099896e+01 3.24426812e+02 21 2.81287698e+02 -3.74045805e+02 -7.78283240e+01 22 4.60026633e+02 6.22529829e+01 1.39277034e+02 23 3.87108842e+02 -8.69751897e+01 1.99403715e+02 24 -1.89402124e+01 5.98143301e+01 4.06863124e+02 25 -6.38458650e+02 3.90113341e+01 3.41412175e+01 26 -5.15158606e+01 9.09984550e+02 -3.89631403e+02 27 -3.08957242e+02 -3.18781868e+02 8.89252690e+02 28 -6.70930309e+02 2.96586933e+02 2.39908897e+02 29 -2.35797153e+02 2.42237670e+00 7.49481657e+02 30 4.58849464e+02 3.27694160e+02 1.92075696e+01 31 4.43367743e+02 -9.42900275e+01 4.36515529e+02 32 3.64752930e+02 1.65442077e+02 6.96897902e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5515.79287664 Forces: 1 -5.54377615e+02 -4.64496298e+02 -6.00205665e+02 2 2.67654967e+01 7.06603793e+01 -8.73390811e+02 3 -2.10833776e+02 -8.35317873e+02 5.41636520e+01 4 -5.25764871e+02 4.06259121e+02 -1.21269483e+02 5 3.96611408e+02 -6.77269377e+02 7.65151217e+01 6 1.72921218e+02 -2.13237372e+01 -3.23563547e+02 7 4.25139932e+02 -4.20921485e+02 -2.08638111e+02 8 8.17494456e+02 -5.94195757e+02 -1.63125110e+02 9 -3.04812358e+02 -1.14343888e+02 -8.03584204e+02 10 -9.40685832e+01 7.23050547e+02 -2.59294933e+02 11 -1.77639463e+02 -5.24102264e+01 -1.28565001e+02 12 -7.41299821e+02 5.23225837e+02 2.57158773e+02 13 7.69824258e+00 -1.47690478e+02 -1.08212650e+03 14 5.62871301e+02 6.45684804e+02 -3.76702867e+02 15 8.74179696e+02 -2.49791068e+02 -2.60156395e+02 16 -1.56597516e+01 8.61503768e+02 2.19988607e+02 17 -5.07702438e+02 -3.05485228e+02 1.77784084e+02 18 -6.55314472e+01 -1.06790481e+02 2.66638099e+02 19 -2.91005420e+02 -3.07874401e+02 4.80457870e+02 20 -2.65780091e+02 7.84099896e+01 3.24426812e+02 21 2.81287698e+02 -3.74045805e+02 -7.78283240e+01 22 4.60026633e+02 6.22529829e+01 1.39277034e+02 23 3.87108842e+02 -8.69751897e+01 1.99403715e+02 24 -1.89402124e+01 5.98143301e+01 4.06863124e+02 25 -6.38458650e+02 3.90113341e+01 3.41412175e+01 26 -5.15158606e+01 9.09984550e+02 -3.89631403e+02 27 -3.08957242e+02 -3.18781868e+02 8.89252690e+02 28 -6.70930309e+02 2.96586933e+02 2.39908897e+02 29 -2.35797153e+02 2.42237670e+00 7.49481657e+02 30 4.58849464e+02 3.27694160e+02 1.92075696e+01 31 4.43367743e+02 -9.42900275e+01 4.36515529e+02 32 3.64752930e+02 1.65442077e+02 6.96897902e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pt (Configuration in file "config-F-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 713.046478348 Forces: 1 -2.32736284e+01 -2.16316966e+01 -3.09626800e+00 2 2.49671124e+01 -6.95736654e+00 -2.51676812e+01 3 -2.93562158e+01 -5.86302437e+01 -2.26677108e+01 4 -1.74584999e+01 -2.54758024e+01 -1.24241095e+01 5 -8.98134633e+01 -4.48796820e+01 -7.90282594e+01 6 4.32450953e+01 3.25015112e+01 -4.89798796e+01 7 1.13336480e+02 -4.36840740e+01 3.69777245e+01 8 -2.95740100e+00 -9.23132619e+01 3.84810447e+01 9 -2.61341841e+01 2.76242574e+01 -2.27956259e+01 10 -1.11053456e+02 7.65709697e+01 -1.74005832e+02 11 -4.03243101e+02 -2.06003966e+02 4.75861793e+00 12 -1.07302589e+02 1.81212780e+01 -7.53290502e+01 13 3.21905655e+01 -6.25114086e+01 -1.84326612e+02 14 2.17673897e+02 9.68735723e+01 -1.19060598e+02 15 8.45657582e+01 3.73710063e+01 -5.70360746e+01 16 1.61498969e+02 2.75305710e+02 2.00343259e+01 17 -5.32960441e+01 -5.89232404e+01 -6.72091195e+01 18 -3.48337213e+01 -2.10723755e+01 -3.76100126e+01 19 8.58520729e+01 -7.75461509e+01 8.04839868e+01 20 -9.59197172e+01 8.00725447e+01 2.80590319e+01 21 -4.18583535e+01 -5.54443826e+01 2.94821614e+01 22 4.22622906e+01 -5.07205720e+01 9.15520958e+01 23 1.83396303e+01 -1.12099182e+01 2.11380553e+01 24 4.53411548e+01 -3.24145706e+01 4.63739165e+01 25 -3.64135465e+01 -5.90993976e+00 -5.38718698e+00 26 -8.84227485e+00 1.05284281e+02 8.56835747e+01 27 -4.89674433e+01 -1.56195181e+01 9.90777751e+01 28 -6.46456716e+00 3.44632716e+01 4.73312479e+01 29 1.13975514e+02 -9.34581790e+01 1.58606044e+02 30 8.30232124e+01 5.95047941e+01 1.62209857e+01 31 3.46495436e+01 1.80599911e+01 3.31496753e+01 32 3.62669112e+01 1.22653161e+02 9.67137571e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pt (Configuration in file "config-T-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1137.98157291 Forces: 1 5.47056137e+01 -1.47425857e+02 7.92956815e+01 2 4.22056380e+01 4.74570514e+01 8.99407267e+01 3 -1.84006968e+01 -7.68332017e+00 -4.22327678e+01 4 1.94945389e+02 -9.31691532e+01 -3.77711299e+01 5 -9.73991613e+01 -3.04081938e+01 -5.89433234e+01 6 -1.17735884e+02 4.90265554e+01 1.71917261e+01 7 8.96026081e+01 -2.25458117e+01 6.30928149e+01 8 -4.38216033e+00 -9.17751313e+01 4.14550382e+01 9 4.11960438e+01 8.87644796e+01 3.26107788e+01 10 -1.08918653e+02 8.05602162e+01 -1.37507889e+02 11 -4.02890019e+02 -2.08018638e+02 6.03160983e+00 12 -9.04583007e+01 -2.76331271e-01 -9.16705777e+01 13 1.64060655e+01 -5.40780610e+01 -1.11912314e+02 14 2.07842642e+02 6.55155750e+01 -1.25716809e+02 15 -7.33391069e+01 1.23447348e+02 -7.51179614e+01 16 1.55930977e+02 2.57274311e+02 2.48906530e+01 17 -7.47709851e+01 2.41448807e+01 -5.90702918e+01 18 -3.37332086e+01 -1.97753598e+01 -4.01601275e+01 19 1.25231361e+02 -1.18203238e+02 -1.21720486e+01 20 -5.39596219e+01 9.56117396e+01 -1.03020273e+02 21 -5.93104962e+01 -8.37252154e-01 2.27845350e+01 22 -5.17625928e+01 -8.54593479e+01 1.26964095e+02 23 -4.25705714e+01 -1.14949704e+01 2.16649639e+01 24 4.80192285e+01 -2.92041702e+01 2.86842387e+00 25 2.94789815e+01 9.82874977e+00 7.27285931e+00 26 4.60270083e+01 1.06377640e+01 7.37684535e+01 27 -5.53978049e+01 -1.90243689e+01 5.51670587e+01 28 1.10469885e+00 3.76394468e+01 2.60997052e+01 29 1.11974944e+02 -9.66645413e+01 1.58337999e+02 30 6.70608075e+01 1.30395805e+00 -4.23978055e+00 31 1.51303848e+01 3.35886653e+01 -3.23531011e+01 32 3.81668713e+01 1.11243005e+02 8.24512728e+01 MIXED STRUCTURE (pbc=False)-- Species = C Pt (Configuration in file "config-F-CPt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 158.231283125 Forces: 1 -8.11503544e+00 -8.99612233e+00 2.61350442e+00 2 4.37425863e+01 -4.20520322e+01 -1.91239562e+01 3 -2.40083522e+01 -3.34489415e+00 -1.62792677e+01 4 -2.12767528e+01 -1.10582910e+01 2.38967037e+00 5 -5.51126612e+01 -3.13671844e+01 -7.10053657e+01 6 5.39547036e+01 7.36291547e+01 -8.04377713e+01 7 5.78839795e+01 -1.04488725e+02 1.05049787e+02 8 -2.22163203e+01 1.57771564e+01 1.31407912e+01 9 -4.16117027e+01 3.59639055e+01 -1.75783479e+01 10 1.18441435e+00 -1.05228873e+00 6.98973427e-01 11 6.23678255e+00 1.06331141e+01 -6.02502436e+00 12 2.01009776e-01 9.32626949e+00 7.52052883e+00 13 -1.10170184e+00 3.31905503e+01 -2.19615288e+01 14 -9.14725703e+00 1.06611385e+01 -1.75524814e+01 15 6.02968984e+01 2.61488588e+01 -6.12223215e+01 16 -2.01683542e+01 7.45776860e+00 -1.44528103e+01 17 -6.88819007e+00 -5.71483366e+00 -5.53327955e+00 18 3.03927873e+01 1.03375323e+02 -1.46321566e+02 19 -5.31385628e+01 -1.43398457e+02 1.65345912e+02 20 -1.15034811e+02 -2.22901865e+01 5.20625393e+01 21 6.69553541e+01 -5.50470293e+01 -6.05838681e+01 22 2.58874450e+01 -6.40788879e+01 5.84194643e+01 23 1.55934698e+01 -1.13522650e+01 1.36894277e+00 24 2.65441386e+01 3.11846361e+01 4.75401633e+01 25 -9.57770600e+00 8.23294950e+00 -8.40564479e+00 26 -3.06353201e+00 3.19898843e+00 -1.02310952e+01 27 9.49552319e+01 -4.65417989e+01 2.26870377e+01 28 -7.89138660e+01 1.03544477e+02 1.53225280e+01 29 -4.78606848e+01 2.64332432e+01 1.62606045e+01 30 1.50375655e+01 3.63728886e+01 2.70979203e+01 31 -1.76703997e+00 -1.57219196e-01 1.76605963e-02 32 2.01361635e+01 1.58097931e+01 1.91783004e+01 MIXED STRUCTURE (pbc=True)-- Species = C Pt (Configuration in file "config-T-CPt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 502.950034783 Forces: 1 1.24956417e+02 9.74024097e+01 -1.12903503e+02 2 2.29142149e+01 -4.34703144e+01 4.58056982e+01 3 -1.54990040e+01 -1.44784031e+00 -1.74893485e+01 4 1.77085098e+01 -1.70215312e+01 -7.86646901e+00 5 -7.88630796e+01 -4.66264611e+01 -5.94664394e+01 6 5.06162712e+01 1.03703154e+02 -9.62316597e+01 7 -5.90823839e+01 -7.24125484e+01 1.58870382e+02 8 -2.69895048e+01 1.77396159e+01 1.89096697e+01 9 -7.69731254e+01 1.20239997e+01 1.06449051e+02 10 1.07452145e+01 1.01611138e+01 2.25083881e+01 11 2.21713964e+01 6.24849128e+00 -2.70558071e+00 12 5.08167219e+01 -1.01998872e+02 6.34705584e+01 13 1.64407775e+00 3.73800875e+01 -1.16685284e+01 14 2.04674486e+01 4.82558315e+00 3.84889940e+01 15 -2.97592252e+01 4.46743065e+00 -8.74997975e+01 16 -2.43189242e+01 5.46790300e-01 -1.75390617e+01 17 -1.90589251e+00 -6.66117210e+00 5.67408152e+00 18 3.42404571e+01 1.05696011e+02 -1.51807823e+02 19 -6.62463470e+01 -1.44182154e+02 1.42363289e+02 20 -1.03266773e+02 -4.93134272e+01 2.79720068e+01 21 7.74323844e+01 -2.59547516e+01 -7.70349372e+01 22 -5.26744063e+01 -7.86746040e+01 6.84817932e+01 23 2.95821254e+01 -1.85572433e+01 -6.15827176e+00 24 3.25627411e+01 5.26678351e+01 -8.57157761e-01 25 5.80551892e+01 -7.39872373e-01 1.80574931e+01 26 -9.06766750e+00 -1.28656452e+01 -1.41814529e+01 27 1.69823835e+02 -2.68850516e+01 -7.48778306e+01 28 -8.74002931e+01 1.37267110e+02 -1.90325390e+01 29 -5.30664191e+01 2.43141403e+01 1.49444219e+01 30 4.74283303e+00 4.82898198e+01 4.93925194e+01 31 -2.47446044e+01 -9.87260793e+00 -1.33127729e+01 32 -1.86221874e+01 -6.04949590e+00 -1.07551725e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==26198== Memcheck, a memory error detector ==26198== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==26198== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==26198== Command: python runner2.py Tersoff_LAMMPS_Albe_Nordlund_Averback_PtC__MO_500121566391_000 ==26198== ==26198== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==26198== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==26198== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==26198== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26198== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26198== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26198== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26198== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26198== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26198== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26198== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26198== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26198== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26198== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26198== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26198== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26198== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26198== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26198== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26198== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26198== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26198== ==26198== HEAP SUMMARY: ==26198== in use at exit: 4,048,385 bytes in 5,798 blocks ==26198== total heap usage: 152,041 allocs, 146,243 frees, 59,539,127 bytes allocated ==26198== ==26198== LEAK SUMMARY: ==26198== definitely lost: 0 bytes in 0 blocks ==26198== indirectly lost: 0 bytes in 0 blocks ==26198== possibly lost: 162,822 bytes in 96 blocks ==26198== still reachable: 3,885,563 bytes in 5,702 blocks ==26198== suppressed: 0 bytes in 0 blocks ==26198== Rerun with --leak-check=full to see details of leaked memory ==26198== ==26198== For counts of detected and suppressed errors, rerun with: -v ==26198== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2412 from 156) ================================================================================ 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.