!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_GirifalcoWeizer_MedCutoff_Sr__MO_964297938209_001 Supported species : Sr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Sr (Configuration in file "config-F-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1012.29164322 Forces: 1 -3.79288418e+01 -3.15664825e+01 -4.71709349e+01 2 -4.60937117e+00 1.05713803e+01 -5.03306725e+01 3 1.20138615e+01 -6.16608350e+01 8.09642500e+00 4 -5.30664086e+01 2.16351024e+01 3.51403067e+00 5 1.33906371e+01 -4.12047635e+01 -3.15791006e+01 6 3.43715338e+01 2.48979864e+00 -3.76694512e+01 7 2.85865893e+01 -4.26264208e+01 -2.94305921e+00 8 9.54888752e+00 -2.74366991e+01 -5.03846672e+00 9 -3.33195825e+01 -1.15656625e+01 -5.05630203e+01 10 -6.11077156e+00 4.85129220e+01 -3.65580541e+01 11 -1.35472610e+01 -1.80670234e+00 -2.07591020e+00 12 -3.76911121e+01 4.44363386e+01 6.88445091e+00 13 3.55895566e+00 -8.99274222e+00 -6.71158701e+01 14 3.47432573e+01 3.72358296e+01 -3.16272019e+01 15 5.74546796e+01 -1.06813461e+01 -2.11298957e+00 16 1.02706499e+00 5.77103254e+01 6.54249782e+00 17 -3.83693421e+01 -3.24677014e+01 1.17578415e+01 18 -2.62695976e-01 1.99505879e+00 1.79367916e+01 19 -5.15605185e-01 -2.94997500e+01 3.31985606e+01 20 -2.44824929e+01 5.57125463e+00 2.76811300e+01 21 -4.03090724e-01 -3.82773646e+01 5.44450070e+00 22 4.54396179e+01 4.83743736e+00 1.19312558e+01 23 2.11026617e+01 -1.56372652e+01 2.53748979e+01 24 3.66873028e+00 -1.31119226e+01 3.81176227e+01 25 -3.76746385e+01 3.35794564e-01 1.94162068e+01 26 -1.96914775e+01 5.51387287e+01 -3.64745959e+00 27 -2.63727046e+01 -1.47437190e+01 3.89042514e+01 28 -2.71201751e+01 1.95464145e+01 1.67300107e+01 29 3.40239109e+00 -2.84874073e+00 1.99817651e+01 30 3.50132750e+01 3.36985146e+01 2.63957748e+00 31 4.37219915e+01 -4.47480349e+00 3.12421166e+01 32 1.41214371e+01 4.48880210e+01 4.30382577e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sr (Configuration in file "config-T-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1403.8729071 Forces: 1 1.00325710e+01 -1.66297175e+01 -2.00767448e+01 2 -2.41068828e+00 2.16637609e+01 -1.51886529e+01 3 2.30372558e+01 -1.41824912e+01 2.17320991e+01 4 -1.89458136e+00 3.45668422e+01 1.19452127e+01 5 7.74184445e+00 -1.20638376e+01 -6.18506726e+00 6 -1.59192292e+01 3.07163291e+01 -2.64776309e+00 7 -1.49567622e+01 -3.79314015e+00 1.08957766e+01 8 -3.39186563e-01 -2.51758037e+01 9.09735486e-02 9 -3.57996634e+00 -3.31487034e+01 -1.95454120e+01 10 1.70046257e-01 1.34927398e+01 -7.86573194e+00 11 -7.14820067e+00 -7.64195142e+00 8.40184039e+00 12 1.85279872e+01 6.03221126e+00 2.54809882e+01 13 2.37291640e+00 -1.71460837e+01 -1.20909528e+01 14 -1.96533846e+01 1.08790146e+01 -3.26476259e+01 15 1.43964700e+01 -2.50127535e+01 7.07627163e+00 16 -6.90331209e+00 2.16809428e+01 1.50414539e+01 17 1.28817093e+01 -1.79162917e+01 8.15445993e+00 18 1.04210997e+01 1.09927819e+01 1.45710526e+01 19 2.19324136e+00 2.52528869e+00 7.28573364e-01 20 2.30480794e+01 3.79123448e+01 -1.18098608e+01 21 -6.60454212e+00 1.03127480e+01 2.19318182e+00 22 -1.06702721e+01 2.71733427e+01 1.17888405e+01 23 -2.50506424e+01 -2.09046858e+01 -1.08398037e+01 24 -2.32007547e+00 -8.41742748e+00 -1.48739217e+01 25 8.91315475e+00 -1.58219507e+01 1.86349412e+01 26 -1.94231060e+01 1.22857249e+01 -9.84100986e+00 27 -2.28283045e+01 -2.73721877e+01 -9.15383274e+00 28 1.86780722e+00 3.30831482e+00 -1.25114669e+01 29 -8.57248255e-01 -9.06059103e+00 1.54698704e+01 30 -4.10223191e+00 3.95197444e+00 6.50841002e+00 31 1.45049915e+01 -1.83264555e+01 3.64177079e+00 32 1.45525596e+01 2.51197112e+01 2.92212954e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==16845== Memcheck, a memory error detector ==16845== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==16845== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==16845== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Sr__MO_964297938209_001 ==16845== ==16845== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==16845== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==16845== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==16845== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==16845== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==16845== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==16845== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==16845== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==16845== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==16845== ==16845== HEAP SUMMARY: ==16845== in use at exit: 4,041,994 bytes in 5,776 blocks ==16845== total heap usage: 56,093 allocs, 50,317 frees, 49,328,013 bytes allocated ==16845== ==16845== LEAK SUMMARY: ==16845== definitely lost: 0 bytes in 0 blocks ==16845== indirectly lost: 0 bytes in 0 blocks ==16845== possibly lost: 162,838 bytes in 96 blocks ==16845== still reachable: 3,879,156 bytes in 5,680 blocks ==16845== suppressed: 0 bytes in 0 blocks ==16845== Rerun with --leak-check=full to see details of leaked memory ==16845== ==16845== For counts of detected and suppressed errors, rerun with: -v ==16845== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2391 from 158) ================================================================================ 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.