!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Pair_Morse_Shifted_Glyde_Ne__MO_169434419764_001 Supported species : Ne random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ne (Configuration in file "config-F-Ne.xyz") ----------------------------------------------------------------------------------------------------- Energy = 37.7732242626 Forces: 1 -3.59868961e+00 -1.98805210e+00 -4.81196378e+00 2 5.00784373e-02 6.96373147e-01 -3.79956039e+00 3 3.78056314e+00 -4.09845942e+00 2.08914974e+00 4 -2.98190342e+00 3.48345533e+00 1.51502769e+00 5 1.19554240e+00 -2.49043985e+00 -1.38489375e+00 6 1.27371816e+00 -5.51375502e-01 -9.29802813e-01 7 1.94705412e+00 -1.18637167e+01 -9.92927466e+00 8 -2.96723693e+00 2.60317795e+00 2.27537621e-01 9 -3.15937606e+00 -3.80461659e+00 -7.44987212e+00 10 -3.16110270e-01 4.51515795e+00 -4.62455158e+00 11 -1.36724893e+00 -1.19319520e+00 5.54863844e+00 12 -2.88489321e+00 3.92548010e+00 3.41864564e+00 13 1.24271514e-01 -1.84251258e+00 -6.70775041e+00 14 7.15310504e-01 1.12883675e+00 -1.14358782e+00 15 6.53706023e+00 -2.64760840e+00 8.58320298e-01 16 3.41510041e-01 7.32995229e+00 1.07764684e+00 17 -4.33656930e+00 -2.38357555e+00 5.42126003e-01 18 1.55825997e+00 4.21643439e+00 -3.33614373e+00 19 1.55074781e+00 -8.28756309e+00 2.83582592e+00 20 -4.76348551e+00 3.35841700e+00 2.77865257e+00 21 -1.90318581e+00 -2.40096673e+00 1.79663277e+00 22 5.79586647e+00 9.11725227e+00 8.65750602e+00 23 6.27435121e-01 -3.57990436e-01 9.70858622e-01 24 2.92575487e+00 1.71715854e+00 2.17541661e+00 25 -8.83013508e+00 -7.31664761e+00 -6.20744014e+00 26 5.46279190e+00 8.38993635e+00 -3.64455734e+00 27 5.23496615e+00 -8.51236993e+00 3.84385880e+00 28 -7.28705575e+00 9.55124834e+00 6.95599875e+00 29 -4.71590429e-01 -4.78773836e+00 2.11652031e+00 30 2.19193943e+00 3.15841007e+00 1.40934618e+00 31 2.18767375e+00 -1.59481632e+00 1.98444824e+00 32 1.36693628e+00 2.93035389e+00 3.16724148e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ne (Configuration in file "config-T-Ne.xyz") ----------------------------------------------------------------------------------------------------- Energy = 57.9268549294 Forces: 1 -4.60263609e-01 -2.70282418e+00 -1.15156710e+00 2 -2.33699349e+00 6.66241970e-01 1.75810377e+00 3 4.29920476e+00 -1.86649878e+00 2.56480056e+00 4 -9.63275882e-02 4.06351118e+00 7.32680961e-01 5 4.33917496e+00 3.50933879e+00 -3.43664615e-01 6 -1.94241323e+00 1.69001481e+00 2.81788913e-01 7 -3.70208661e-01 -1.11802298e+01 -1.08250043e+01 8 -2.96079602e+00 2.58481365e+00 2.23668125e-01 9 -5.87234175e+00 -5.48416980e+00 3.44263834e+00 10 -5.43031272e+00 2.20724378e-01 -1.38959554e-01 11 -1.38045134e+00 -1.18420773e+00 5.57276680e+00 12 1.74080981e+00 1.84936326e+00 6.60263023e+00 13 2.92499243e-01 -1.96948628e+00 -5.29361500e+00 14 -3.90901704e+00 -7.11885606e-01 -2.74667319e+00 15 4.81778528e+00 -3.57796786e+00 1.16071852e+00 16 3.17491203e-01 5.64114645e+00 1.60988818e+00 17 4.54660785e+00 -7.54636206e+00 1.31911447e+00 18 1.59746696e+00 4.21563110e+00 -3.31678059e+00 19 2.03128732e+00 -5.92384079e+00 2.38284239e+00 20 -2.17545328e+00 5.85985634e+00 -4.49298337e-01 21 -1.91850827e+00 -6.05460715e-01 1.82745727e+00 22 -2.56324396e+00 1.50238395e+01 9.34798888e+00 23 -2.48425474e+00 -7.02270157e-01 -1.98085074e+00 24 5.35469538e+00 2.04623965e+00 -3.37937006e+00 25 -6.07925307e+00 -8.63803058e+00 -6.02122211e+00 26 5.38239993e+00 6.36342557e+00 -4.17137451e+00 27 8.58144573e+00 -1.01243764e+01 -3.90782648e+00 28 -7.82170482e+00 1.06479182e+01 2.34657007e+00 29 -4.64171716e-01 -4.85416878e+00 2.12416230e+00 30 -4.16067368e-01 2.51279352e+00 1.46770816e+00 31 1.65306631e+00 -1.37856619e+00 1.03219927e+00 32 3.72784795e+00 1.55548738e+00 -2.07152059e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27906== Memcheck, a memory error detector ==27906== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==27906== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==27906== Command: python runner2.py Pair_Morse_Shifted_Glyde_Ne__MO_169434419764_001 ==27906== ==27906== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==27906== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==27906== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==27906== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27906== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27906== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27906== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27906== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27906== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27906== ==27906== HEAP SUMMARY: ==27906== in use at exit: 4,037,495 bytes in 5,772 blocks ==27906== total heap usage: 84,806 allocs, 79,034 frees, 46,921,472 bytes allocated ==27906== ==27906== LEAK SUMMARY: ==27906== definitely lost: 0 bytes in 0 blocks ==27906== indirectly lost: 0 bytes in 0 blocks ==27906== possibly lost: 162,838 bytes in 96 blocks ==27906== still reachable: 3,874,657 bytes in 5,676 blocks ==27906== suppressed: 0 bytes in 0 blocks ==27906== Rerun with --leak-check=full to see details of leaked memory ==27906== ==27906== For counts of detected and suppressed errors, rerun with: -v ==27906== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2383 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.