!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Na__MO_636041334617_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 = 258.590983958 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 = 187.017202044 Forces: 1 2.94863946e-01 -1.57512566e+00 -1.40255547e+00 2 1.72877714e-01 4.43938998e+00 -5.30948163e-01 3 4.16723516e+00 -1.00205668e+00 3.62363824e+00 4 -3.53598629e-01 7.06735850e+00 3.24283580e+00 5 1.78365458e+00 -2.12378093e+00 -3.10267611e-01 6 -2.33105686e+00 5.64168542e+00 -2.00716538e+00 7 -2.96640351e+00 -1.47988799e+00 1.34006157e+00 8 -1.68347860e+00 -4.62891588e+00 1.83586386e+00 9 -1.79844496e+00 -6.70420371e+00 -7.96215522e-01 10 1.63714378e+00 7.29619910e-01 -1.61405567e+00 11 -8.60884823e-01 -2.50759931e+00 1.88307401e+00 12 -9.12930822e-02 -3.34860304e-01 3.19128077e+00 13 1.83155086e-02 -1.90693756e+00 -5.13367467e+00 14 -4.02210185e+00 -9.79240720e-01 -2.26215094e+00 15 4.19945758e+00 -2.17850018e+00 3.23723817e-02 16 4.09694133e-01 3.32291489e+00 2.60792117e+00 17 -6.67890988e-01 -1.10556892e+00 -1.74069867e+00 18 3.15935917e+00 5.45986062e+00 -1.44481832e+00 19 5.07451102e+00 -1.18310078e+00 9.55684566e-01 20 -1.02842302e+00 8.51803613e+00 -9.64271817e-01 21 -1.48927166e+00 5.22933266e-01 1.18286146e-01 22 -1.98493711e+00 5.61660237e+00 2.25818677e+00 23 -5.12868010e+00 -4.34613903e-01 -1.75891594e+00 24 1.46466007e+00 2.82541665e+00 -3.51154749e+00 25 -2.86868157e+00 -7.02023275e+00 -1.37828822e+00 26 5.29054328e+00 1.65117967e+00 -2.36106393e+00 27 4.16037756e+00 -8.24761461e+00 -1.03309259e-01 28 -4.65840680e+00 5.49613106e-01 -8.22912244e-01 29 -2.87687600e+00 -1.15434745e+00 3.92899542e+00 30 -8.92721576e-01 4.88935558e-01 1.87712664e+00 31 1.93212545e+00 -2.86307317e+00 1.26992772e+00 32 1.93833218e+00 5.96114445e-01 -2.23957368e-02 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25861== Memcheck, a memory error detector ==25861== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==25861== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==25861== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Na__MO_636041334617_001 ==25861== ==25861== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==25861== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==25861== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==25861== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25861== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25861== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25861== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25861== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25861== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25861== ==25861== HEAP SUMMARY: ==25861== in use at exit: 4,036,487 bytes in 5,770 blocks ==25861== total heap usage: 83,299 allocs, 77,529 frees, 54,162,325 bytes allocated ==25861== ==25861== LEAK SUMMARY: ==25861== definitely lost: 0 bytes in 0 blocks ==25861== indirectly lost: 0 bytes in 0 blocks ==25861== possibly lost: 162,838 bytes in 96 blocks ==25861== still reachable: 3,873,649 bytes in 5,674 blocks ==25861== suppressed: 0 bytes in 0 blocks ==25861== Rerun with --leak-check=full to see details of leaked memory ==25861== ==25861== For counts of detected and suppressed errors, rerun with: -v ==25861== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2379 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.