!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_HighCutoff_Na__MO_587469264453_001 Supported species : Na random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Na (Configuration in file "config-F-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 258.562709203 Forces: 1 -8.03686672e+00 -6.42030176e+00 -9.17017808e+00 2 -1.26566062e+00 6.61353842e-01 -1.09166966e+01 3 7.63418536e-01 -1.22995517e+01 4.43702874e-01 4 -1.14315694e+01 3.24157470e+00 7.54593487e-01 5 2.51041899e+00 -9.05612779e+00 -7.55826931e+00 6 8.26212227e+00 -4.63114871e-01 -8.43993866e+00 7 6.41704021e+00 -9.54794189e+00 -2.11481543e+00 8 8.11960587e-01 -5.49574579e+00 1.90724084e-01 9 -7.53671352e+00 -1.26365365e+00 -1.01780483e+01 10 -1.41358815e+00 9.60901807e+00 -9.20227244e+00 11 -3.21600977e+00 -7.01148570e-01 -1.22367562e+00 12 -9.40616559e+00 8.08485761e+00 3.61654542e-01 13 1.80547462e+00 -2.90786422e-01 -1.36264267e+01 14 5.49622983e+00 5.23319263e+00 -5.78679152e+00 15 1.32401521e+01 2.07201295e+00 -2.58307179e+00 16 1.50655919e+00 1.24375351e+01 -2.05092691e-01 17 -1.01819035e+01 -8.22286639e+00 1.91907908e-01 18 -9.85740720e-02 1.85889369e+00 3.52755795e-01 19 1.84388562e+00 -9.98777368e+00 8.58356890e+00 20 -8.99974884e+00 2.50661594e+00 8.70347123e+00 21 3.83370639e-01 -9.52323459e+00 1.71488245e+00 22 1.05467444e+01 -4.21420332e-01 2.72830190e+00 23 4.65872460e+00 -3.93797673e+00 5.93693823e+00 24 1.90899789e+00 -1.97612564e-01 9.44012282e+00 25 -1.05942215e+01 -1.96055856e+00 -5.30001722e-01 26 2.16036701e+00 1.27746607e+01 -3.74450305e-01 27 4.59615039e-01 -4.05619196e+00 1.04130824e+01 28 -1.05852668e+01 7.42620913e+00 6.40939017e+00 29 -2.73818839e-01 1.70336125e+00 5.33813453e+00 30 8.56646356e+00 9.44193797e+00 2.77972267e+00 31 8.51199461e+00 -3.12705149e-01 8.98939091e+00 32 3.18656763e+00 7.10748881e+00 8.57738431e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Na (Configuration in file "config-T-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 182.798569756 Forces: 1 2.94978354e-01 -1.57535329e+00 -1.40274331e+00 2 1.72576856e-01 4.43976381e+00 -5.30922932e-01 3 4.16717915e+00 -1.00212067e+00 3.62391776e+00 4 -3.53217146e-01 7.06725144e+00 3.24273682e+00 5 1.78371823e+00 -2.12361859e+00 -3.10483296e-01 6 -2.33117006e+00 5.64187106e+00 -2.00696774e+00 7 -2.96604467e+00 -1.48006692e+00 1.34026086e+00 8 -1.68373603e+00 -4.62903368e+00 1.83575231e+00 9 -1.79836483e+00 -6.70403906e+00 -7.96314791e-01 10 1.63684205e+00 7.29707121e-01 -1.61443405e+00 11 -8.60603862e-01 -2.50778490e+00 1.88341258e+00 12 -9.12908852e-02 -3.34655137e-01 3.19168486e+00 13 1.80541428e-02 -1.90701890e+00 -5.13347816e+00 14 -4.02226550e+00 -9.79285834e-01 -2.26193252e+00 15 4.19980725e+00 -2.17868205e+00 3.24005895e-02 16 4.10013268e-01 3.32279000e+00 2.60817963e+00 17 -6.68086922e-01 -1.10604417e+00 -1.74090978e+00 18 3.15963339e+00 5.45983526e+00 -1.44476573e+00 19 5.07441360e+00 -1.18334805e+00 9.56086203e-01 20 -1.02846219e+00 8.51815932e+00 -9.64217682e-01 21 -1.48943741e+00 5.22887829e-01 1.17980382e-01 22 -1.98516104e+00 5.61667156e+00 2.25817434e+00 23 -5.12888973e+00 -4.34490405e-01 -1.75921095e+00 24 1.46495084e+00 2.82547404e+00 -3.51181717e+00 25 -2.86882208e+00 -7.02032871e+00 -1.37849147e+00 26 5.29050556e+00 1.65126394e+00 -2.36124086e+00 27 4.16060365e+00 -8.24735516e+00 -1.03270450e-01 28 -4.65826975e+00 5.50183215e-01 -8.22976874e-01 29 -2.87719150e+00 -1.15487701e+00 3.92883029e+00 30 -8.92834594e-01 4.89259221e-01 1.87701088e+00 31 1.93227250e+00 -2.86323869e+00 1.27001003e+00 32 1.93829934e+00 5.96223406e-01 -2.22597736e-02 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25915== Memcheck, a memory error detector ==25915== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==25915== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==25915== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Na__MO_587469264453_001 ==25915== ==25915== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==25915== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==25915== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==25915== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25915== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25915== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25915== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25915== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25915== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25915== ==25915== HEAP SUMMARY: ==25915== in use at exit: 4,036,487 bytes in 5,770 blocks ==25915== total heap usage: 83,406 allocs, 77,636 frees, 61,331,200 bytes allocated ==25915== ==25915== LEAK SUMMARY: ==25915== definitely lost: 0 bytes in 0 blocks ==25915== indirectly lost: 0 bytes in 0 blocks ==25915== possibly lost: 162,838 bytes in 96 blocks ==25915== still reachable: 3,873,649 bytes in 5,674 blocks ==25915== suppressed: 0 bytes in 0 blocks ==25915== Rerun with --leak-check=full to see details of leaked memory ==25915== ==25915== For counts of detected and suppressed errors, rerun with: -v ==25915== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2383 from 156) ================================================================================ 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.