!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Ba__MO_676977998912_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 = 1053.87497385 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 = 1347.26429612 Forces: 1 -2.58003870e-01 -9.99815439e+00 -5.90543377e+00 2 -7.50077930e-02 1.74549309e+01 6.76346551e-01 3 1.52080544e+01 -6.11205391e+00 1.70290081e+01 4 -2.65889681e+00 2.92342619e+01 1.40301089e+01 5 9.97705734e+00 -9.96746034e+00 -2.60701382e+00 6 -1.18503174e+01 2.57220291e+01 -1.20554935e+01 7 -9.76222649e+00 -5.96899961e+00 9.46562880e+00 8 -4.98476845e+00 -2.08766329e+01 1.05029477e+01 9 -1.00458419e+01 -2.62074513e+01 -8.03269891e+00 10 3.89035280e+00 4.33842039e+00 -1.08596027e+01 11 -7.45581920e+00 -1.11480868e+01 8.06646469e+00 12 1.23692355e+00 1.36912391e+00 1.48838040e+01 13 2.82282162e+00 -1.05933882e+01 -2.38622278e+01 14 -1.35107104e+01 -3.65187619e+00 -1.12719970e+01 15 1.85805178e+01 -1.09776549e+01 1.15685369e+00 16 5.72695940e+00 1.62831118e+01 3.77977021e-01 17 -7.62235655e+00 -1.10172483e+01 -1.11833580e+01 18 1.43593734e+01 2.01286593e+01 -7.27335856e+00 19 2.57937214e+01 -1.50504721e+01 2.04248545e+00 20 -1.25397929e+01 3.88312927e+01 -3.32502105e+00 21 -8.83878813e-01 1.22580007e+01 3.57364239e+00 22 -6.63867680e+00 1.83235341e+01 1.35087087e+01 23 -2.13997847e+01 -1.60526610e+00 -9.79741877e+00 24 1.70790793e+01 9.77783860e+00 -1.71651721e+01 25 -1.47130048e-02 -1.69162872e+01 3.88379718e+00 26 -1.69638223e+01 1.32832544e+01 2.57606175e+00 27 4.01504626e+00 -1.97735074e+01 -6.28576781e+00 28 -9.10277647e+00 -7.97923568e-02 -8.40290782e+00 29 1.33839326e+00 -2.23814571e+01 1.41545735e+01 30 1.51902788e+00 6.52300961e+00 8.30416881e+00 31 1.00429898e+01 -1.99195180e+01 6.00535629e+00 32 4.17707567e+00 8.71783961e+00 7.78953813e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==18565== Memcheck, a memory error detector ==18565== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==18565== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==18565== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ba__MO_676977998912_001 ==18565== ==18565== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==18565== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==18565== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==18565== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==18565== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==18565== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==18565== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==18565== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==18565== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==18565== ==18565== HEAP SUMMARY: ==18565== in use at exit: 4,041,994 bytes in 5,776 blocks ==18565== total heap usage: 57,136 allocs, 51,360 frees, 57,691,734 bytes allocated ==18565== ==18565== LEAK SUMMARY: ==18565== definitely lost: 0 bytes in 0 blocks ==18565== indirectly lost: 0 bytes in 0 blocks ==18565== possibly lost: 162,838 bytes in 96 blocks ==18565== still reachable: 3,879,156 bytes in 5,680 blocks ==18565== suppressed: 0 bytes in 0 blocks ==18565== Rerun with --leak-check=full to see details of leaked memory ==18565== ==18565== For counts of detected and suppressed errors, rerun with: -v ==18565== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2390 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.