Model Extended KIM ID = === Verification check vc-memory-leak start (2017-12-16 10:02:17) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Ba__MO_229241184339_001 Supported species : Ba random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ba (Configuration in file "config-F-Ba.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1053.93818294 Forces: 1 -3.35424402e+01 -2.71184571e+01 -3.92433968e+01 2 -5.07870430e+00 5.57689870e+00 -4.47653789e+01 3 5.78235032e+00 -5.17287516e+01 3.12697553e+00 4 -4.70456566e+01 1.60830820e+01 4.31828103e+00 5 1.09513605e+01 -3.74448177e+01 -2.97702500e+01 6 3.35717966e+01 -7.30527851e-01 -3.40631649e+01 7 2.69226606e+01 -3.85446734e+01 -3.14612409e+00 8 3.95781192e+00 -2.41349526e+01 4.82328871e+00 9 -3.04086145e+01 -7.38932270e+00 -4.27486844e+01 10 -6.90315785e+00 3.95066477e+01 -3.97559992e+01 11 -1.56389209e+01 -5.18614244e+00 -4.20565451e+00 12 -3.69456130e+01 3.49558711e+01 4.47900087e+00 13 6.87459771e+00 -3.48848485e+00 -5.77599352e+01 14 2.24454808e+01 2.10493975e+01 -2.36731692e+01 15 5.55553716e+01 5.21042925e+00 -7.71334463e+00 16 9.66117333e+00 5.14561791e+01 -1.05487347e+01 17 -4.43125423e+01 -3.49818151e+01 -4.31618429e+00 18 3.63575958e+00 8.12181892e+00 -1.95233449e+00 19 1.29951381e+01 -4.67716635e+01 3.53084887e+01 20 -4.25868520e+01 1.56363140e+01 3.70455183e+01 21 2.89884527e+00 -3.58244927e+01 6.94109150e+00 22 4.07424019e+01 -1.07139136e+00 1.41616041e+01 23 1.71339456e+01 -1.33005493e+01 2.05135475e+01 24 1.67832663e+01 -3.44272148e+00 3.65476710e+01 25 -3.92049585e+01 2.28387563e+00 6.91037289e+00 26 -1.99412547e+01 5.54177065e+01 7.12286725e+00 27 -7.25573495e+00 -8.98794075e+00 3.43569979e+01 28 -2.96924589e+01 3.13958805e+01 2.34931609e+01 29 7.04308382e+00 -9.23967305e+00 1.88767196e+01 30 3.82631880e+01 3.74420855e+01 8.40489935e+00 31 3.49378520e+01 -7.63945586e+00 3.48642587e+01 32 8.40082487e+00 3.28896468e+01 4.23676116e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ba (Configuration in file "config-T-Ba.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1354.78680723 Forces: 1 -2.57731022e-01 -9.99830051e+00 -5.90523477e+00 2 -7.50009129e-02 1.74547013e+01 6.76601610e-01 3 1.52086664e+01 -6.11201683e+00 1.70288063e+01 4 -2.65885562e+00 2.92335095e+01 1.40301289e+01 5 9.97770671e+00 -9.96713897e+00 -2.60687903e+00 6 -1.18501865e+01 2.57217941e+01 -1.20549443e+01 7 -9.76236914e+00 -5.96926780e+00 9.46494248e+00 8 -4.98403751e+00 -2.08771313e+01 1.05028357e+01 9 -1.00461972e+01 -2.62077917e+01 -8.03237336e+00 10 3.89019175e+00 4.33802306e+00 -1.08601391e+01 11 -7.45623069e+00 -1.11473602e+01 8.06624601e+00 12 1.23712070e+00 1.36875016e+00 1.48842923e+01 13 2.82239459e+00 -1.05927769e+01 -2.38617483e+01 14 -1.35106404e+01 -3.65264148e+00 -1.12717904e+01 15 1.85802872e+01 -1.09771498e+01 1.15575575e+00 16 5.72718661e+00 1.62827019e+01 3.77757273e-01 17 -7.62189906e+00 -1.10170829e+01 -1.11838309e+01 18 1.43594934e+01 2.01285637e+01 -7.27361612e+00 19 2.57935115e+01 -1.50507169e+01 2.04255802e+00 20 -1.25394372e+01 3.88312926e+01 -3.32524443e+00 21 -8.84601963e-01 1.22588191e+01 3.57339852e+00 22 -6.63799862e+00 1.83236303e+01 1.35093863e+01 23 -2.14002466e+01 -1.60531112e+00 -9.79803492e+00 24 1.70790178e+01 9.77724833e+00 -1.71643783e+01 25 -1.49535076e-02 -1.69159464e+01 3.88411835e+00 26 -1.69645309e+01 1.32829510e+01 2.57623913e+00 27 4.01487155e+00 -1.97736410e+01 -6.28611854e+00 28 -9.10268775e+00 -7.90695986e-02 -8.40273819e+00 29 1.33796673e+00 -2.23805901e+01 1.41546167e+01 30 1.51909859e+00 6.52286184e+00 8.30420670e+00 31 1.00429754e+01 -1.99193645e+01 6.00554176e+00 32 4.17711566e+00 8.71845130e+00 7.78963896e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27229== Memcheck, a memory error detector ==27229== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==27229== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==27229== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ba__MO_229241184339_001 ==27229== ==27229== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==27229== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==27229== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==27229== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27229== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27229== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27229== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27229== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27229== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27229== ==27229== HEAP SUMMARY: ==27229== in use at exit: 4,036,487 bytes in 5,770 blocks ==27229== total heap usage: 84,428 allocs, 78,658 frees, 53,398,420 bytes allocated ==27229== ==27229== LEAK SUMMARY: ==27229== definitely lost: 0 bytes in 0 blocks ==27229== indirectly lost: 0 bytes in 0 blocks ==27229== possibly lost: 162,838 bytes in 96 blocks ==27229== still reachable: 3,873,649 bytes in 5,674 blocks ==27229== suppressed: 0 bytes in 0 blocks ==27229== Rerun with --leak-check=full to see details of leaked memory ==27229== ==27229== For counts of detected and suppressed errors, rerun with: -v ==27229== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2383 from 153) ================================================================================ 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. === Verification check vc-memory-leak end (2017-12-16 10:02:43) ===