!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Three_Body_Stillinger_Weber_Balamane_Hauch_Brittle_Si__MO_381114941873_001 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 = 1325.85400526 Forces: 1 -4.11017438e+01 -3.73535418e+01 -4.48921759e+01 2 -2.07420776e+01 -2.96956061e+01 -1.18939010e+02 3 -3.10262766e+01 -1.15973884e+02 -2.71706964e+01 4 -1.04291669e+02 -1.58981483e+01 -1.03538808e+01 5 3.49942471e+00 -8.07615003e+01 -6.79683064e+01 6 7.18738466e+01 -2.39089936e+01 -8.85290660e+01 7 7.84989714e+01 -1.14813966e+02 -3.57683984e+01 8 9.16420235e+00 -5.73433090e+01 -1.71516348e+01 9 -6.44417508e+01 9.65506756e+00 -9.16237563e+01 10 -3.59277193e+01 9.13287491e+01 -9.95413125e+01 11 -8.08331212e+01 -4.43270806e+00 -3.70843563e+01 12 -8.75651950e+01 7.16490388e+01 -1.98781311e+01 13 3.10365190e+01 2.41671120e+01 -1.67918692e+02 14 5.62114820e+01 4.13654885e+01 -5.04746198e+01 15 1.74943227e+02 3.96463995e+01 -2.98730317e+01 16 2.43371226e+01 1.70272616e+02 -3.40403316e+01 17 -6.81075028e+01 -4.47387280e+01 1.85780884e+01 18 -3.22485481e+01 -3.55640905e+01 2.51854228e+01 19 -6.10992619e+00 -6.69662245e+01 6.71646677e+01 20 -6.34316824e+01 -1.63609367e+01 4.91717543e+01 21 2.27323087e+01 -1.08713258e+02 4.36902749e+01 22 1.27281093e+02 -2.23061220e+01 4.65474316e+01 23 3.89452895e+01 -2.20657462e+01 4.83146179e+01 24 9.41714012e+00 -2.45783207e+01 1.17791558e+02 25 -1.36200969e+02 1.43356687e+01 3.45553722e+01 26 -4.21692431e+01 1.37323385e+02 3.94050023e+01 27 -5.22850859e+01 -1.45669267e+00 1.14385618e+02 28 -6.03412280e+01 3.50222325e+01 3.48481872e+01 29 4.65974552e+01 2.87713615e+01 7.52469577e+01 30 1.04748604e+02 8.16743378e+01 3.23288286e+01 31 9.61145177e+01 7.00099616e+00 9.62353388e+01 32 3.14225347e+01 7.07193241e+01 9.77582805e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3547.24744273 Forces: 1 9.21343521e+00 -1.76834026e+01 -3.03357920e+01 2 -3.44175152e+00 -6.24669078e+00 2.39424612e+01 3 2.55538856e+01 3.13467019e+01 -3.70831351e+01 4 5.23320954e+01 2.69388462e+01 3.76599081e+01 5 -3.02649834e+01 -1.86328551e+00 6.38276046e+00 6 3.99840802e+00 2.75522159e+01 -5.71740246e+01 7 -4.88298353e+01 -1.75928462e+01 9.84045906e+00 8 -4.89242219e+01 -3.78524440e+01 2.59882052e+01 9 -3.43939736e+01 1.19191433e+01 -8.25808708e+00 10 6.80962242e+00 1.99912204e+01 -2.88377339e+00 11 -6.08987415e+01 -4.44228355e+01 2.00304943e+01 12 -1.55853338e+01 -7.19078524e+00 -1.61026422e-01 13 1.33515895e+01 9.25149426e+00 -6.84984960e+01 14 -2.03257931e+00 -5.12264963e+01 -5.05640131e+01 15 5.61534237e+01 3.25727254e+01 -2.83752204e+00 16 4.74607411e+00 6.04433721e+01 -9.04760974e+00 17 3.23199318e+01 1.89531458e+01 2.24966354e+01 18 1.68520361e+01 8.84737791e+00 -2.37342176e+01 19 3.96038014e+01 2.87979374e+01 -8.46977741e-01 20 2.47615092e+00 2.10785931e+01 -2.64818972e+01 21 -1.99547002e+01 2.46562921e+01 2.43604940e+01 22 -7.83404253e+00 4.83438869e+01 6.93088690e+01 23 -2.91633708e+01 -1.34133405e+01 -4.57897460e+00 24 3.21296002e+01 -1.96805431e+01 -4.02896141e+01 25 -3.55515708e+01 -3.85695330e+01 2.41202559e+01 26 5.96815451e-01 7.55873379e-01 2.48160231e+01 27 -4.19180549e+01 -3.03961171e+01 -3.39531301e+01 28 -4.99352560e+01 -5.09011596e+01 -2.19463369e+01 29 2.57106634e+01 -1.36457522e+01 6.36481447e+01 30 3.63964417e+01 -3.60539310e+01 4.33017416e+01 31 1.28354003e+01 1.09727816e+01 2.45338009e+01 32 5.76490403e+01 4.31755483e+00 -1.75562531e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==4125== Memcheck, a memory error detector ==4125== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==4125== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==4125== Command: python runner2.py Three_Body_Stillinger_Weber_Balamane_Hauch_Brittle_Si__MO_381114941873_001 ==4125== ==4125== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (defined) ==4125== Warning: set address range perms: large range [0x23c92000, 0x33f4e000) (defined) ==4125== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (noaccess) ==4125== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (defined) ==4125== Warning: set address range perms: large range [0x23c92000, 0x33f4e000) (defined) ==4125== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (noaccess) ==4125== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (defined) ==4125== Warning: set address range perms: large range [0x23c92000, 0x33f4e000) (defined) ==4125== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (noaccess) ==4125== ==4125== HEAP SUMMARY: ==4125== in use at exit: 4,107,324 bytes in 5,852 blocks ==4125== total heap usage: 65,081 allocs, 59,229 frees, 50,321,148 bytes allocated ==4125== ==4125== LEAK SUMMARY: ==4125== definitely lost: 0 bytes in 0 blocks ==4125== indirectly lost: 0 bytes in 0 blocks ==4125== possibly lost: 172,207 bytes in 104 blocks ==4125== still reachable: 3,935,117 bytes in 5,748 blocks ==4125== suppressed: 0 bytes in 0 blocks ==4125== Rerun with --leak-check=full to see details of leaked memory ==4125== ==4125== For counts of detected and suppressed errors, rerun with: -v ==4125== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2440 from 121) ================================================================================ 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.