!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Smoothed90_Jelinek_Ar__MO_908645784389_000 Supported species : Ar random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 311.344700014 Forces: 1 -2.07697852e+01 -1.23817817e+01 -2.54867492e+01 2 -3.23898656e+00 1.13948719e+01 -2.53677629e+01 3 1.15336457e+01 -2.61425030e+01 1.33584178e+01 4 -2.16172771e+01 1.82636825e+01 6.91786823e+00 5 1.82087719e+01 -2.41510824e+01 -1.26736158e+01 6 9.95627937e+00 -4.71715523e+00 -9.20300243e+00 7 1.47413728e+01 -4.66542267e+01 -3.75097188e+01 8 -1.07514332e+01 8.36392805e+00 1.70516907e+00 9 -1.84879938e+01 -1.49546568e+01 -3.62360956e+01 10 -9.82134297e-01 2.69870183e+01 -2.51647213e+01 11 -9.22864103e+00 -5.57608811e+00 2.41317737e+01 12 -1.72200743e+01 2.01171563e+01 1.33219377e+01 13 3.19497897e+00 -8.71205768e+00 -3.58787828e+01 14 7.04863880e+00 8.91375960e+00 -9.03092318e+00 15 3.48803626e+01 -1.20048574e+01 2.30098487e+00 16 1.36509370e+00 3.95937518e+01 5.08750697e+00 17 -2.62712494e+01 -1.55915869e+01 2.64637103e+00 18 7.29627027e+00 1.96813175e+01 -1.49022201e+01 19 5.56003645e+00 -4.09551591e+01 1.73085386e+01 20 -2.63726962e+01 1.39236602e+01 1.79292485e+01 21 -8.48301157e+00 -1.81770875e+01 8.18348124e+00 22 2.81744201e+01 3.19477628e+01 2.96249748e+01 23 5.75277019e+00 -3.85415472e+00 8.47054451e+00 24 1.62822798e+01 7.45945801e+00 1.61171949e+01 25 -4.04025070e+01 -2.80178089e+01 -2.68460910e+01 26 1.72917196e+01 4.07571251e+01 -1.80153158e+01 27 1.76789709e+01 -3.31768221e+01 2.37823011e+01 28 -3.25450429e+01 3.98026924e+01 3.36983424e+01 29 -2.30572102e+00 -2.17833504e+01 9.69342602e+00 30 1.60752699e+01 1.99567584e+01 7.19392905e+00 31 1.49303629e+01 -8.84593158e+00 1.41167952e+01 32 8.70530981e+00 1.85333674e+01 2.07261933e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 494.601817928 Forces: 1 -2.37847901e+00 -1.19657656e+01 -4.13837217e+00 2 -1.16397465e+01 1.19449681e+01 5.04107346e+00 3 1.42292618e+01 -9.14541144e+00 1.64919496e+01 4 -1.34082289e+00 2.19984463e+01 3.46335809e+00 5 3.50688230e+01 1.99195637e+01 -8.79547174e-01 6 -1.00686817e+01 8.21488354e+00 6.99864630e-01 7 -2.21234344e+00 -3.92556637e+01 -4.11487427e+01 8 -1.11547082e+01 8.63920629e+00 2.10857136e+00 9 -2.59422130e+01 -2.40473775e+01 1.21173356e+01 10 -2.21579805e+01 -1.03775138e+01 -3.36519223e+00 11 -9.06418373e+00 -5.90763031e+00 2.53656358e+01 12 6.48931141e+00 5.54530229e+00 2.63194587e+01 13 4.62734000e+00 -9.75825647e+00 -2.32314728e+01 14 -1.80344103e+01 -1.63273488e+00 -1.09325451e+01 15 2.21892384e+01 -1.74880681e+01 4.17259323e+00 16 2.30295087e+00 2.58242811e+01 7.97261274e+00 17 1.46564957e+01 -2.91718248e+01 4.89666273e+00 18 8.38024552e+00 2.03105236e+01 -1.50863385e+01 19 8.03842823e+00 -2.33907970e+01 8.71081031e+00 20 -9.71065899e+00 2.70876937e+01 -2.01666450e+00 21 -8.56462696e+00 -2.27525174e+00 8.33249394e+00 22 -1.05834222e+01 5.45467278e+01 3.33794383e+01 23 -1.48394520e+01 -4.02175512e+00 -7.47179762e+00 24 2.59400845e+01 9.65252592e+00 -1.47127138e+01 25 -2.25625970e+01 -3.52201227e+01 -2.63861995e+01 26 1.74375915e+01 2.44158737e+01 -2.10047248e+01 27 2.96773975e+01 -4.07155263e+01 -1.29953396e+01 28 -3.22456101e+01 3.88571790e+01 9.27610625e+00 29 -2.50511428e+00 -2.32861472e+01 9.48194849e+00 30 -5.79713757e-01 1.04377232e+01 7.29154457e+00 31 8.52105107e+00 -8.17991155e+00 5.06189647e+00 32 1.80265450e+01 8.44486000e+00 -6.81370372e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==17299== Memcheck, a memory error detector ==17299== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==17299== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==17299== Command: python runner2.py Pair_Morse_Smoothed90_Jelinek_Ar__MO_908645784389_000 ==17299== ==17299== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==17299== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==17299== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==17299== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==17299== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==17299== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==17299== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==17299== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==17299== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==17299== ==17299== HEAP SUMMARY: ==17299== in use at exit: 4,043,002 bytes in 5,778 blocks ==17299== total heap usage: 56,088 allocs, 50,310 frees, 44,672,616 bytes allocated ==17299== ==17299== LEAK SUMMARY: ==17299== definitely lost: 0 bytes in 0 blocks ==17299== indirectly lost: 0 bytes in 0 blocks ==17299== possibly lost: 162,838 bytes in 96 blocks ==17299== still reachable: 3,880,164 bytes in 5,682 blocks ==17299== suppressed: 0 bytes in 0 blocks ==17299== Rerun with --leak-check=full to see details of leaked memory ==17299== ==17299== For counts of detected and suppressed errors, rerun with: -v ==17299== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2391 from 159) ================================================================================ 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.