!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Tersoff_PRB38_1988_Si__MO_186459956893_000 Supported species : Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 261.470053801 Forces: 1 -2.98585865e+01 -3.36051027e+01 -5.37694890e+01 2 -8.18526255e+00 2.00403829e+01 -4.02831590e+01 3 3.10618665e+01 -5.63640135e+01 1.46066825e+01 4 -4.39597623e+01 4.58194386e+01 2.18264002e+01 5 9.25729881e+00 -3.87423131e+01 -1.81879965e+01 6 1.91869053e+01 1.71888857e+01 -2.96147001e+01 7 1.44612868e+01 -3.32599616e+01 4.98731132e+00 8 -2.11621642e+01 -5.28079971e+01 -5.73923953e+00 9 -2.84550799e+01 -3.41118526e+01 -4.57879092e+01 10 -1.13383040e+00 3.77003181e+01 -3.06322590e+01 11 -2.47773972e+01 -3.06507493e+00 2.29272716e+01 12 -2.35595545e+01 3.48067400e+01 3.49176373e+01 13 2.01339853e+01 -7.47995230e+00 -5.82726043e+01 14 1.51482882e+01 2.14383871e+01 -1.71794317e+01 15 6.91350898e+01 -3.73296042e+00 -1.66384584e+01 16 -2.93301042e+00 5.70345503e+01 8.71933526e-01 17 -3.88656862e+01 -2.73856367e+01 -9.41683925e+00 18 1.39562348e+01 2.74176363e+01 -6.34233427e+00 19 1.88011414e+01 -4.78234946e+01 2.91853047e+01 20 -3.29145399e+01 2.61953924e+01 2.36055605e+01 21 -2.35068781e+00 -1.70213627e+01 4.08689725e-01 22 3.01100298e+01 6.38721311e+00 2.28383803e+01 23 4.51430456e+00 -2.16487638e+00 7.43602353e+00 24 1.84765014e+01 7.52858297e+00 2.05408826e+01 25 -6.95175247e+01 -4.10471060e+01 -3.59491264e+01 26 3.03042436e+01 6.34483514e+01 -2.59140923e+01 27 2.46717340e+01 -5.08240655e+01 3.83488179e+01 28 -4.39871599e+01 5.41799288e+01 4.63972980e+01 29 -3.25067182e+00 -9.24733689e+00 3.80826034e+01 30 2.19020672e+01 2.38438388e+01 7.08511292e+00 31 2.15218510e+01 -1.13703545e+01 3.20084955e+01 32 1.22680901e+01 2.70238150e+01 2.76532335e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 533.309804728 Forces: 1 1.52001753e+01 -4.02649496e+01 -3.22305529e+01 2 -2.57353420e+01 3.54698567e+01 8.01241773e+00 3 4.12184041e+01 -2.78552028e+01 2.43922683e+01 4 -5.84197310e+00 7.05367411e+01 2.96706736e+01 5 1.77136885e+01 -4.11766181e+01 -2.06794698e+00 6 -2.88801281e+01 6.15375930e+01 -2.37547148e+01 7 -2.12866345e+01 -1.43736746e+01 2.50761368e+01 8 -2.75716747e+01 -5.49333684e+01 -4.35346745e+00 9 -2.76948664e+01 -7.02271050e+01 -2.00989946e+01 10 8.48024182e+00 1.23064277e+01 -1.68777506e+01 11 -2.38299389e+01 -3.36270952e+00 3.09687978e+01 12 5.62889127e+01 1.19440531e+01 8.99226314e+01 13 2.69560669e+01 -1.55783368e+01 -2.52875038e+01 14 -7.53688126e+01 6.21531532e+00 -8.30406426e+01 15 5.11477410e+01 -1.93512902e+01 -1.28310553e+01 16 -3.42756749e+00 4.06628026e+01 4.32751776e+00 17 -6.58337051e+00 -2.59433702e+01 -1.66166875e+01 18 1.76363714e+01 3.61385846e+01 -7.06809141e+00 19 3.01726276e+01 -2.85787513e+01 1.95463356e+01 20 -1.57981801e+01 5.72267228e+01 -4.13261749e+00 21 -6.98417951e+00 7.55093560e+00 1.37912249e+00 22 -1.08877336e+00 3.81814612e+01 2.29085194e+01 23 -2.64436425e+01 -1.98395396e+01 -2.01318962e+01 24 2.91807940e+01 1.01743619e+01 -3.12076209e+01 25 -5.09151976e+01 -6.11894715e+01 -3.80321720e+01 26 4.94124525e+01 3.24551349e+01 -2.89033062e+01 27 3.26225625e+01 -6.10242274e+01 2.67355907e-01 28 -5.21385974e+01 4.69101076e+01 2.51726714e+01 29 -3.34491418e+00 -1.47516930e+01 3.98288948e+01 30 -1.24311105e+01 6.35970782e+00 1.31140536e+01 31 1.77323071e+01 -9.02900160e+00 2.91220676e+01 32 2.16025580e+01 3.38095038e+01 2.92555653e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27484== Memcheck, a memory error detector ==27484== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==27484== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==27484== Command: python runner2.py Tersoff_LAMMPS_Tersoff_PRB38_1988_Si__MO_186459956893_000 ==27484== ==27484== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==27484== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==27484== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==27484== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27484== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27484== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27484== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27484== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27484== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27484== ==27484== HEAP SUMMARY: ==27484== in use at exit: 4,039,679 bytes in 5,777 blocks ==27484== total heap usage: 84,326 allocs, 78,549 frees, 45,975,442 bytes allocated ==27484== ==27484== LEAK SUMMARY: ==27484== definitely lost: 0 bytes in 0 blocks ==27484== indirectly lost: 0 bytes in 0 blocks ==27484== possibly lost: 162,278 bytes in 95 blocks ==27484== still reachable: 3,877,401 bytes in 5,682 blocks ==27484== suppressed: 0 bytes in 0 blocks ==27484== Rerun with --leak-check=full to see details of leaked memory ==27484== ==27484== For counts of detected and suppressed errors, rerun with: -v ==27484== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2382 from 153) ================================================================================ 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.