!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Four_Body_Mistriotis_Flytzanis_Farantos_Si__MO_080526771943_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 = 1047.06942216 Forces: 1 -5.34555983e+01 -4.70267822e+01 -6.33807612e+01 2 -5.81417571e+01 -3.13769544e+01 -1.61053091e+02 3 -5.33884170e+01 -1.54921034e+02 -3.58410906e+01 4 -1.39727582e+02 -3.49197918e+00 -1.27711201e+01 5 5.75702039e+01 -1.21436984e+02 -1.08321935e+02 6 7.40003509e+01 -2.40482058e+01 -8.22328173e+01 7 7.43337887e+01 -9.51833777e+01 -2.39313055e+01 8 6.89964164e+01 -7.57197537e+01 1.07035492e+00 9 -8.46152393e+01 1.46859022e+01 -8.92695670e+01 10 -4.88035312e+01 8.19333810e+01 -9.85045372e+01 11 -1.09699084e+02 6.86792452e+01 -6.65675345e+01 12 -7.60536741e+01 5.54603842e+01 -1.22482212e+01 13 6.28558593e+01 4.42311284e+01 -1.91935108e+02 14 4.63317688e+01 3.30279664e+01 -3.76257575e+01 15 1.83959893e+02 5.02634275e+01 -3.07057739e+01 16 3.05853683e+01 1.90297750e+02 -4.87490384e+00 17 -6.84872813e+01 -5.20427190e+01 3.67368990e+01 18 -4.45294019e+01 -9.14498939e+01 1.02384635e+02 19 -7.49311768e+00 -6.13719413e+01 5.92267153e+01 20 -5.97454418e+01 -1.19999793e+01 4.52113136e+01 21 4.24935550e+01 -1.25050556e+02 5.34151482e+01 22 1.43944871e+02 -5.56449272e+01 3.01837095e+01 23 2.58915097e+01 -2.02243442e+01 3.95627583e+01 24 -3.00704498e+00 -2.76603790e+01 1.52560537e+02 25 -1.25729762e+02 4.79168465e+01 2.99950211e+01 26 -4.55670250e+01 1.22327456e+02 4.59713381e+01 27 -5.98704994e+01 2.60173498e+01 1.08407924e+02 28 -3.42621637e+01 2.40670412e+01 2.09339059e+01 29 7.29523100e+01 8.14957602e+01 9.34779912e+01 30 8.69197079e+01 7.11189873e+01 3.21088566e+01 31 8.74756025e+01 2.55512764e+01 1.01332600e+02 32 1.42654152e+01 6.15759082e+01 6.66838157e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5112.78006108 Forces: 1 -4.38037067e+01 5.42984410e+00 -8.96840301e+01 2 1.20559245e+01 3.60504521e+01 -4.58313114e+01 3 7.77660298e+01 1.36639937e+01 3.84110247e+00 4 5.65281002e+01 6.69761569e+01 9.95545087e+01 5 1.13388141e+01 5.91376485e+00 -4.10719737e+01 6 -5.70074949e+01 4.95116864e+01 -1.00020197e+02 7 -6.89273648e+01 5.69208057e+01 8.30397673e+01 8 -3.45711297e+01 -3.94987102e+01 7.37941996e+01 9 -4.83449508e+01 1.57630615e+01 1.27424523e+01 10 1.58277878e+01 -9.50978569e-01 1.42431965e+00 11 -9.20469209e+01 2.22634102e+01 1.04630372e+02 12 -2.30375430e+01 -1.23042173e+02 3.13881273e+01 13 6.15339631e+01 2.40255497e+01 -5.79791193e+01 14 2.45307486e+01 -1.49493002e+02 -4.73192860e+01 15 4.87485587e+01 3.48089180e+01 3.89513446e+01 16 8.03809693e+00 2.42620095e+01 6.73534046e+01 17 8.74707217e+01 3.89517534e+01 6.80940180e+01 18 6.18457704e+01 -1.43004387e+01 8.52315506e+01 19 1.01769190e+02 2.32612627e+01 -8.19999615e+01 20 -8.52782658e+00 7.42453075e+01 -8.69304896e+01 21 -2.66895155e+00 2.18799685e+01 3.61674867e+01 22 -5.59325729e+01 2.27154221e+01 9.93195797e+01 23 -1.06359042e+02 4.91370707e+01 -7.30256281e+01 24 -7.38142561e+00 -8.05013734e+01 -3.42425467e+01 25 4.52546566e-01 3.19587723e+01 2.46756088e+01 26 1.52274849e+01 -2.18481698e+01 4.02261841e+01 27 -6.42162559e+01 -3.21070769e+01 -1.14192713e+02 28 -4.72742915e+01 -1.37639834e+02 -6.26410633e+01 29 1.75596430e+01 9.79868128e+00 5.50746555e+01 30 3.03651264e+01 -1.00963889e+02 4.17834681e+01 31 7.35966000e-01 6.55607419e+01 -1.08356384e+01 32 2.83050038e+01 7.24701361e+00 -1.21518192e+02 ================================================================================ VALGRIND OUTPUT ================================================================================ ==28911== Memcheck, a memory error detector ==28911== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==28911== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==28911== Command: python runner2.py Four_Body_Mistriotis_Flytzanis_Farantos_Si__MO_080526771943_000 ==28911== ==28911== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==28911== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==28911== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==28911== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28911== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28911== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==28911== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28911== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28911== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==28911== ==28911== HEAP SUMMARY: ==28911== in use at exit: 4,038,915 bytes in 5,781 blocks ==28911== total heap usage: 764,953 allocs, 759,172 frees, 62,484,423 bytes allocated ==28911== ==28911== LEAK SUMMARY: ==28911== definitely lost: 8 bytes in 1 blocks ==28911== indirectly lost: 0 bytes in 0 blocks ==28911== possibly lost: 162,278 bytes in 95 blocks ==28911== still reachable: 3,876,629 bytes in 5,685 blocks ==28911== suppressed: 0 bytes in 0 blocks ==28911== Rerun with --leak-check=full to see details of leaked memory ==28911== ==28911== For counts of detected and suppressed errors, rerun with: -v ==28911== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2385 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" (Search for the word "lost" in the file to identify memory leaks.) Grade: F Comment: Memory leak detected.