!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Tersoff_PRB37_1988_Si__MO_245095684871_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 = 90.4672215231 Forces: 1 -1.21649985e+01 -1.29524633e+01 -2.03060898e+01 2 -1.09074620e+01 1.08826579e+01 -1.78353808e+01 3 1.76769085e+00 -1.67522608e+01 7.67515402e+00 4 -1.33251216e+01 1.05019636e+01 6.02487224e+00 5 1.64206511e+01 -2.17273876e+01 -1.23170366e+01 6 8.09444703e+00 3.17867334e+00 -1.13443943e+01 7 1.52327114e+01 -4.70678337e+01 -4.38783846e+01 8 -1.40419150e+01 -9.84853004e+00 -8.46576913e+00 9 -1.75211894e+01 -2.22601333e+01 -4.15006313e+01 10 -8.09356006e+00 3.36959395e+01 -3.76550780e+01 11 -1.36948815e+01 -2.55490760e+01 2.00154738e+01 12 -2.30684937e+01 3.07344813e+01 2.18036360e+01 13 -5.56499905e+00 -2.83194641e+01 -7.24985625e+01 14 1.59710821e+01 2.28334862e+01 -2.21010641e+01 15 6.08953205e+01 -3.15084229e+01 1.30900282e+01 16 -3.32149826e+00 5.87429213e+01 2.45005140e+01 17 -1.79240399e+01 -1.30623391e+01 1.52811176e+00 18 9.48071370e+00 1.13322239e+01 3.00244176e+00 19 3.68986156e+00 -1.57430536e+01 1.14911600e+01 20 -9.80918814e+00 4.80874479e+00 7.41971863e+00 21 -1.93283960e+01 -1.82044086e+01 1.63040352e+01 22 3.50225469e+01 3.34380545e+01 3.74131455e+01 23 4.60592058e+00 -1.83183444e+00 8.98012014e+00 24 4.37286200e+00 7.10375057e-01 8.89213081e+00 25 -2.02848237e+01 -1.34270308e+01 -1.20440647e+01 26 -7.95713808e+00 3.37188801e+01 -1.39845299e+01 27 1.77720546e+01 -4.84138132e+01 3.24965941e+01 28 -4.67080493e+01 4.45391981e+01 1.01528710e+01 29 -1.03375925e+01 -1.57524122e+01 1.61298667e+01 30 2.17049087e+01 3.04354115e+01 2.09714810e+01 31 2.44788657e+01 -9.44569866e+00 2.01241356e+01 32 1.45437101e+01 2.23131510e+01 2.59154955e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 344.71073835 Forces: 1 2.88209140e+01 -2.20218967e+01 1.90863395e+00 2 -3.93736705e+01 1.59674921e+01 3.05644230e+01 3 1.33740349e+00 1.29035963e+01 2.34285651e+01 4 1.88106495e+01 2.48532511e+01 -3.99753000e+00 5 2.48551925e+01 -3.78190753e+00 -4.29370967e+00 6 -3.84874507e+01 4.26526131e+01 9.05672842e+00 7 -9.75717038e+00 -4.48311474e+01 -4.99787850e+01 8 -1.69550623e+01 -7.97449940e+00 -5.76738604e+00 9 -3.44933178e+01 -3.87981189e+01 1.16031333e-02 10 -1.44749477e+01 8.58108592e+00 -3.00596666e+01 11 -1.15830567e+01 -2.83420482e+01 2.34256413e+01 12 2.40963627e+01 1.21678705e+01 5.09239021e+01 13 -7.42452349e+00 -3.59654333e+01 -5.87330944e+01 14 -3.32199448e+01 1.78699710e+01 -4.22140200e+01 15 4.51304337e+01 -3.92273870e+01 1.48717164e+01 16 -8.60480293e-01 4.32499864e+01 3.04533986e+01 17 2.64974666e+01 -3.00159730e+01 4.23760885e-01 18 1.22225968e+01 1.41014334e+01 1.64401969e-01 19 7.25564230e+00 7.35096527e+00 1.06157183e+01 20 2.01448980e+01 3.76491697e+01 -1.53738668e+01 21 -2.27757202e+01 -2.88213228e+00 1.58591957e+01 22 -8.47861614e+00 6.53017989e+01 5.21704773e+01 23 -2.48259794e+01 -3.38862495e+01 -1.86734049e+01 24 3.37060423e+01 1.15533526e+01 -4.25805578e+01 25 -6.07855915e+00 -2.13936254e+01 -1.40303792e+01 26 -3.50202048e+00 1.25735344e+01 -2.82343901e+01 27 4.22203636e+01 -5.43236649e+01 -1.12062116e+01 28 -4.76770120e+01 3.50385878e+01 5.19591271e+00 29 -1.19204123e+01 -1.82470876e+01 1.37480636e+01 30 4.16071398e+00 1.73920987e+01 2.03487266e+01 31 2.00739213e+01 -1.68041124e+01 1.54359601e+01 32 2.25553435e+01 1.92884764e+01 6.53617296e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25840== Memcheck, a memory error detector ==25840== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==25840== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==25840== Command: python runner2.py Tersoff_LAMMPS_Tersoff_PRB37_1988_Si__MO_245095684871_001 ==25840== ==25840== ==25840== HEAP SUMMARY: ==25840== in use at exit: 4,106,923 bytes in 5,847 blocks ==25840== total heap usage: 60,739 allocs, 54,892 frees, 49,915,893 bytes allocated ==25840== ==25840== LEAK SUMMARY: ==25840== definitely lost: 0 bytes in 0 blocks ==25840== indirectly lost: 0 bytes in 0 blocks ==25840== possibly lost: 172,207 bytes in 104 blocks ==25840== still reachable: 3,934,716 bytes in 5,743 blocks ==25840== suppressed: 0 bytes in 0 blocks ==25840== Rerun with --leak-check=full to see details of leaked memory ==25840== ==25840== For counts of detected and suppressed errors, rerun with: -v ==25840== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2383 from 127) ================================================================================ 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.