!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LowCutoff_Ag__MO_137719994600_001 Supported species : Ag random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 320.513556292 Forces: 1 -2.41041950e+01 -1.95815343e+01 -2.84419742e+01 2 -2.94246004e+00 2.15135784e+01 -3.96052227e+01 3 1.17766426e+00 -3.83261180e+01 1.92656236e+01 4 -3.31310514e+01 1.73246654e+01 5.60594467e+00 5 3.57859262e+01 -3.47237940e+01 -2.80141149e+01 6 1.08365170e+01 -7.04370231e+00 -1.60688541e+01 7 2.32808428e+01 -6.69529110e+01 -5.57642525e+01 8 -1.44730565e+01 1.22208428e+01 -8.20661034e+00 9 -3.31743819e+01 -1.46998271e+01 -4.70756921e+01 10 -1.08955772e+01 5.07463469e+01 -3.51052858e+01 11 4.26425975e+00 -1.24220193e+01 1.77293711e+01 12 -2.21501718e+01 2.57427689e+01 1.02071680e+01 13 1.72774791e+01 -2.34609231e+01 -4.23939105e+01 14 1.25480701e+01 1.20080054e+01 -7.23308705e+00 15 3.80752445e+01 6.59968864e+00 2.51103800e+00 16 2.83926267e+01 4.67047003e+01 -2.35915801e+00 17 -3.15718058e+01 -1.82265862e+01 8.32810685e+00 18 -6.61028539e-01 1.38859538e+01 1.88062757e+01 19 2.56203038e+00 -2.10218465e+01 1.90693384e+01 20 -1.38883038e+01 7.91937474e+00 1.00219099e+01 21 -1.57012222e+01 -3.21799647e+01 1.15750520e+01 22 4.36634250e+01 4.31869979e+01 4.25003923e+01 23 1.58747100e+01 -1.09141631e+01 1.30265391e+01 24 -7.66626040e+00 9.77869970e+00 1.79754946e+01 25 -3.41641672e+01 -9.00434066e+00 1.49927790e+01 26 -2.53777317e+01 4.65586572e+01 1.32599729e+01 27 1.05010623e+01 -3.03454587e+01 1.97559887e+01 28 -2.53996833e+01 2.40439993e+01 6.92215397e+00 29 1.03924430e+00 -3.64932124e+01 1.23831166e+01 30 2.23397032e+01 2.59234634e+01 -6.34586282e+00 31 2.26016917e+01 -1.47574715e+01 2.36649922e+01 32 5.08059941e+00 2.59961301e+01 2.90127674e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 427.455169357 Forces: 1 7.89369495e+00 -2.33957008e+01 4.40544283e+00 2 -9.66854024e+00 2.18356416e+01 -2.05825447e+01 3 -2.88584609e+00 -9.85584456e+00 1.95075620e+01 4 7.43418634e-01 1.95099436e+01 -1.21731610e+00 5 5.70990604e+01 2.73067012e+01 -1.03685349e+01 6 -1.70399992e+01 1.72717740e+01 1.80001792e+01 7 -1.33498987e-01 -5.90035704e+01 -5.80817884e+01 8 -1.37740324e+01 1.11354174e+01 -8.60486737e+00 9 -4.12433340e+01 -2.44363323e+01 1.65627432e+01 10 -4.35388492e+01 -4.63912375e+00 -7.59076014e+00 11 3.31508436e+00 -1.18276194e+01 1.78053811e+01 12 6.23378476e+00 5.17693530e+00 2.97739691e+01 13 2.06939348e+01 -3.24330296e+01 -1.07791367e+01 14 -2.67780541e+01 2.99858502e-01 -1.47023629e+01 15 2.35581468e+01 6.64010766e+00 2.15824103e+00 16 3.26241684e+01 2.51739079e+01 1.75244284e+00 17 1.25476423e+01 -2.67505287e+01 1.12889278e+01 18 -9.51307462e-01 1.31896156e+01 1.97265422e+01 19 3.47129105e+00 2.53629048e+00 6.60613802e+00 20 3.53781495e+01 3.95466685e+01 -2.05996999e+01 21 -1.37419897e+01 -7.89059508e+00 1.30777425e+01 22 -7.53988357e-01 6.15627032e+01 4.81096999e+01 23 -2.73237465e+01 -2.89715329e+01 -7.50698899e+00 24 -8.29850388e+00 9.34901763e+00 -1.44826430e+01 25 -2.54095053e+01 -8.68880032e+00 1.47897399e+01 26 -2.55900354e+01 2.09551747e+01 1.22093709e+01 27 2.36663040e+01 -4.13465587e+01 -3.44721696e+01 28 -1.73142299e+01 1.91639610e+01 -1.44457414e+01 29 1.95243782e+00 -3.67494058e+01 1.30566998e+01 30 7.10413252e+00 3.98807460e+00 -1.15807714e+01 31 1.60268704e+01 -8.80325958e+00 7.07589616e+00 32 2.21373401e+01 2.01501091e+01 -2.08913931e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==28190== Memcheck, a memory error detector ==28190== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==28190== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==28190== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ag__MO_137719994600_001 ==28190== ==28190== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==28190== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==28190== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==28190== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28190== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28190== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==28190== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28190== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28190== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==28190== ==28190== HEAP SUMMARY: ==28190== in use at exit: 4,039,975 bytes in 5,778 blocks ==28190== total heap usage: 85,064 allocs, 79,286 frees, 46,549,038 bytes allocated ==28190== ==28190== LEAK SUMMARY: ==28190== definitely lost: 0 bytes in 0 blocks ==28190== indirectly lost: 0 bytes in 0 blocks ==28190== possibly lost: 162,838 bytes in 96 blocks ==28190== still reachable: 3,877,137 bytes in 5,682 blocks ==28190== suppressed: 0 bytes in 0 blocks ==28190== Rerun with --leak-check=full to see details of leaked memory ==28190== ==28190== For counts of detected and suppressed errors, rerun with: -v ==28190== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2386 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.