!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_MahdizadehAkhlamadi_2017_Ge__MO_344019981553_000 Supported species : Ge random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ge (Configuration in file "config-F-Ge.xyz") ----------------------------------------------------------------------------------------------------- Energy = 188.47516024568003 Forces: 1 -1.09932657e+01 -1.52721843e+01 -1.60565227e+01 2 -1.11242735e+01 1.18765717e+01 -1.85599835e+01 3 -8.84326466e-01 -2.34338219e+01 -5.42851451e+00 4 -1.79043873e+01 6.10214995e+00 6.17615753e+00 5 3.86242784e+00 -2.82920692e+01 -1.30522622e+01 6 1.68799684e+01 8.28040457e+00 -2.52306711e+01 7 2.15208457e+01 -5.24556567e+01 -4.34086159e+01 8 -4.90269376e+01 -4.05828148e+01 -1.62500683e+00 9 -2.05511220e+01 -2.40502069e+01 -4.71477582e+01 10 -6.66024369e+00 3.55686543e+01 -4.49963569e+01 11 -1.49789556e+01 -2.56864864e+01 1.03854121e+01 12 -2.99950389e+01 3.33304210e+01 2.08709731e+01 13 6.42117987e-01 -1.73332012e+01 -7.24906377e+01 14 1.70575249e+01 1.50420723e+01 -7.36786331e+00 15 8.27971007e+01 1.76643762e+01 4.31700925e+00 16 2.14685535e+01 5.62157262e+01 2.14149581e+01 17 -3.72407157e+01 -2.68920201e+01 -2.35056852e+01 18 1.61351708e+01 2.20158050e+01 3.94314116e+00 19 2.01521965e+01 -2.52154445e+01 2.18274066e+01 20 -1.48156455e+01 2.44703767e+01 2.59770698e+01 21 -2.24859693e+01 -2.44425287e+01 1.39109104e+01 22 4.06228437e+01 3.47019654e+01 4.67889490e+01 23 1.35816762e+01 -7.39043450e+00 2.00439582e+01 24 2.00543631e+00 1.17307448e+01 1.33787988e+01 25 -3.04269039e+01 -6.86671735e+00 6.03588861e+00 26 -1.62829048e+01 4.18331561e+01 -1.05870591e+01 27 1.43087669e+01 -5.70060276e+01 2.78141215e+01 28 -4.44393957e+01 4.04433622e+01 1.27516825e+01 29 -1.33731330e+01 -1.98002775e+01 2.04955918e+01 30 2.09533232e+01 2.34382627e+01 -4.75183716e+00 31 3.28582769e+01 -1.76607715e+01 2.52936790e+01 32 1.63369895e+01 2.96666140e+01 3.27830668e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ge (Configuration in file "config-T-Ge.xyz") ----------------------------------------------------------------------------------------------------- Energy = 188.47516024568003 Forces: 1 -1.09932657e+01 -1.52721843e+01 -1.60565227e+01 2 -1.11242735e+01 1.18765717e+01 -1.85599835e+01 3 -8.84326466e-01 -2.34338219e+01 -5.42851451e+00 4 -1.79043873e+01 6.10214995e+00 6.17615753e+00 5 3.86242784e+00 -2.82920692e+01 -1.30522622e+01 6 1.68799684e+01 8.28040457e+00 -2.52306711e+01 7 2.15208457e+01 -5.24556567e+01 -4.34086159e+01 8 -4.90269376e+01 -4.05828148e+01 -1.62500683e+00 9 -2.05511220e+01 -2.40502069e+01 -4.71477582e+01 10 -6.66024369e+00 3.55686543e+01 -4.49963569e+01 11 -1.49789556e+01 -2.56864864e+01 1.03854121e+01 12 -2.99950389e+01 3.33304210e+01 2.08709731e+01 13 6.42117987e-01 -1.73332012e+01 -7.24906377e+01 14 1.70575249e+01 1.50420723e+01 -7.36786331e+00 15 8.27971007e+01 1.76643762e+01 4.31700925e+00 16 2.14685535e+01 5.62157262e+01 2.14149581e+01 17 -3.72407157e+01 -2.68920201e+01 -2.35056852e+01 18 1.61351708e+01 2.20158050e+01 3.94314116e+00 19 2.01521965e+01 -2.52154445e+01 2.18274066e+01 20 -1.48156455e+01 2.44703767e+01 2.59770698e+01 21 -2.24859693e+01 -2.44425287e+01 1.39109104e+01 22 4.06228437e+01 3.47019654e+01 4.67889490e+01 23 1.35816762e+01 -7.39043450e+00 2.00439582e+01 24 2.00543631e+00 1.17307448e+01 1.33787988e+01 25 -3.04269039e+01 -6.86671735e+00 6.03588861e+00 26 -1.62829048e+01 4.18331561e+01 -1.05870591e+01 27 1.43087669e+01 -5.70060276e+01 2.78141215e+01 28 -4.44393957e+01 4.04433622e+01 1.27516825e+01 29 -1.33731330e+01 -1.98002775e+01 2.04955918e+01 30 2.09533232e+01 2.34382627e+01 -4.75183716e+00 31 3.28582769e+01 -1.76607715e+01 2.52936790e+01 32 1.63369895e+01 2.96666140e+01 3.27830668e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==226265== Memcheck, a memory error detector ==226265== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==226265== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==226265== Command: python runner2.py Tersoff_LAMMPS_MahdizadehAkhlamadi_2017_Ge__MO_344019981553_000 ==226265== ==226265== ==226265== HEAP SUMMARY: ==226265== in use at exit: 2,119,694 bytes in 1,581 blocks ==226265== total heap usage: 58,439 allocs, 56,858 frees, 73,718,000 bytes allocated ==226265== ==226265== LEAK SUMMARY: ==226265== definitely lost: 0 bytes in 0 blocks ==226265== indirectly lost: 0 bytes in 0 blocks ==226265== possibly lost: 187,760 bytes in 97 blocks ==226265== still reachable: 1,931,902 bytes in 1,483 blocks ==226265== suppressed: 32 bytes in 1 blocks ==226265== Rerun with --leak-check=full to see details of leaked memory ==226265== ==226265== For lists of detected and suppressed errors, rerun with: -s ==226265== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 18804 from 567) ================================================================================ 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.