Model Extended KIM ID = === Verification check vc-memory-leak start (2017-12-16 10:01:41) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Lennard_Jones_Truncated_Nguyen_Ar__MO_398194508715_000 Supported species : Ar random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6673.83170836 Forces: 1 -6.65682228e+02 -1.92221049e+03 -2.58622719e+03 2 -1.03933290e+03 1.04433410e+03 -4.36606111e+02 3 9.81220027e+02 -1.11467522e+03 5.82045539e+02 4 -7.49809002e+02 2.69406152e+03 1.93825875e+03 5 1.14798919e+03 -1.19119545e+03 2.28766284e+00 6 1.50542004e+02 1.43864674e+02 -2.81279327e+02 7 -5.05400500e+02 -2.85698711e+03 -3.59767711e+03 8 -3.47982534e+03 -4.72790169e+03 2.75862555e+02 9 -8.56172158e+01 -5.01157724e+02 -5.58081064e+02 10 -1.90558400e+02 3.35862959e+02 -2.32430295e+02 11 -7.01785003e+02 7.49251576e+01 1.01973323e+02 12 -1.76861034e+02 5.26637747e+02 4.25825717e+02 13 -3.00700085e+02 -5.38726698e+02 -8.30967950e+02 14 4.65549893e+02 5.15679053e+02 -1.90927901e+02 15 4.34496696e+03 3.63790448e+03 -2.89234449e+02 16 7.30360376e+02 1.70366981e+03 -3.09025011e+03 17 -1.62919457e+03 -3.22455492e+03 -4.26754443e+03 18 4.53955686e+02 3.60368664e+02 2.06491402e+01 19 1.01516759e+03 -8.00163171e+02 4.82858515e+01 20 1.30191516e+02 3.61400058e+03 4.58640712e+03 21 -5.56378697e+01 -1.12833008e+02 -6.94941784e+01 22 8.28736700e+02 2.62620700e+03 3.77667882e+03 23 3.72665223e+02 -2.73274344e+02 1.19269158e+02 24 -4.55091954e+02 1.11353255e+02 1.05495728e+02 25 -3.27297546e+02 -1.36150004e+02 -4.81366090e+02 26 -6.27203872e+03 6.06456832e+03 2.03638041e+03 27 8.71095378e+02 -1.07475011e+03 3.43213564e+02 28 -8.53884888e+02 1.07926175e+03 2.51335427e+02 29 4.86943170e+03 -7.20092220e+03 1.44836679e+03 30 6.23450882e+02 7.89012081e+02 4.66156267e+02 31 3.05387230e+02 1.32685474e+02 2.40634759e+01 32 1.98006905e+02 2.21105539e+02 3.59530903e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 9215.54990721 Forces: 1 -1.28511883e+02 -2.60462140e+03 -1.89153887e+03 2 -1.07192956e+03 1.06019132e+03 -2.82548951e+02 3 1.16135328e+03 -7.67752147e+02 6.37064410e+02 4 4.12041393e+02 3.23723360e+03 1.72276151e+03 5 1.15272561e+03 -1.21118474e+03 1.85715531e+02 6 -1.67341214e+02 3.34940678e+03 3.23283768e+03 7 -1.55478234e+03 -3.35164426e+03 -3.33553242e+03 8 -3.48143449e+03 -4.72728998e+03 2.77213237e+02 9 -5.23420215e+02 -6.82396132e+02 4.09421117e+02 10 -9.93464767e+02 5.42795024e+02 9.83556091e+02 11 -7.01595225e+02 7.46322627e+01 1.03094453e+02 12 -1.67850405e+02 1.72948926e+02 4.91454110e+02 13 -2.65085612e+02 -7.05134509e+02 -4.80165735e+02 14 3.33935565e+02 4.99545392e+02 -2.13191959e+02 15 4.29828865e+03 3.61767057e+03 -2.82359144e+02 16 7.34972537e+02 1.65439625e+03 -3.09839361e+03 17 6.95020369e+02 -5.21005767e+03 -3.38910002e+03 18 4.66462784e+02 3.61494151e+02 2.06329506e+01 19 1.00528942e+03 -7.28554258e+02 -2.87633383e+01 20 9.00939565e+02 4.22336144e+03 3.84331550e+03 21 5.09696622e+00 3.04762208e+02 1.41348593e+01 22 -1.35944233e+03 4.61634669e+03 2.77266266e+03 23 -6.92370913e+02 -3.32422838e+03 -3.19707087e+03 24 -5.70228008e+02 2.15575505e+02 -2.95484148e+02 25 -2.82023143e+02 -1.44475928e+02 -4.79961678e+02 26 -6.43644275e+03 5.81792452e+03 1.99665124e+03 27 1.31175440e+03 -1.18807163e+03 -5.21998806e+02 28 -9.36104355e+02 1.20621032e+03 -3.74190115e+01 29 4.86879624e+03 -7.20660602e+03 1.44744801e+03 30 6.77039810e+02 6.09967263e+02 4.47790834e+02 31 2.94538994e+02 1.32917588e+02 -4.24687497e+01 32 1.01377162e+03 1.54637230e+02 -1.00975687e+03 ================================================================================ VALGRIND OUTPUT ================================================================================ ==24731== Memcheck, a memory error detector ==24731== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==24731== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==24731== Command: python runner2.py Pair_Lennard_Jones_Truncated_Nguyen_Ar__MO_398194508715_000 ==24731== ==24731== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==24731== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==24731== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==24731== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==24731== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==24731== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==24731== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==24731== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==24731== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==24731== ==24731== HEAP SUMMARY: ==24731== in use at exit: 4,036,487 bytes in 5,770 blocks ==24731== total heap usage: 357,174 allocs, 351,404 frees, 58,072,036 bytes allocated ==24731== ==24731== LEAK SUMMARY: ==24731== definitely lost: 0 bytes in 0 blocks ==24731== indirectly lost: 0 bytes in 0 blocks ==24731== possibly lost: 162,838 bytes in 96 blocks ==24731== still reachable: 3,873,649 bytes in 5,674 blocks ==24731== suppressed: 0 bytes in 0 blocks ==24731== Rerun with --leak-check=full to see details of leaked memory ==24731== ==24731== For counts of detected and suppressed errors, rerun with: -v ==24731== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2383 from 154) ================================================================================ 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. === Verification check vc-memory-leak end (2017-12-16 10:02:11) ===