!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_W__MO_646516726498_001 Supported species : W random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 766.525052963 Forces: 1 -6.24135584e+01 -5.14530697e+01 -7.46986991e+01 2 -8.61297365e+00 6.00882223e+01 -1.03071131e+02 3 3.16485025e+00 -9.94669387e+01 5.33005958e+01 4 -8.47191232e+01 4.70841659e+01 1.59768760e+01 5 9.75450550e+01 -9.16407033e+01 -7.34427203e+01 6 2.63215642e+01 -1.81391788e+01 -3.99245654e+01 7 5.99058806e+01 -1.82903180e+02 -1.54635535e+02 8 -4.10452314e+01 3.45965177e+01 -2.26169636e+01 9 -8.77838896e+01 -4.11232018e+01 -1.24966055e+02 10 -3.00130086e+01 1.34928287e+02 -9.26732149e+01 11 1.33002942e+01 -3.39578223e+01 4.98023140e+01 12 -5.62889067e+01 6.71345663e+01 2.84342014e+01 13 4.63853316e+01 -6.46113455e+01 -1.10646226e+02 14 3.11129059e+01 3.01125247e+01 -1.77337456e+01 15 9.94596086e+01 1.75528216e+01 7.39859119e+00 16 7.75799197e+01 1.22908545e+02 -6.93733834e+00 17 -8.24764785e+01 -4.65149231e+01 2.21561094e+01 18 -1.88306031e+00 3.80437567e+01 4.96754899e+01 19 7.53828919e+00 -5.38382208e+01 4.87875861e+01 20 -3.47216181e+01 2.14821729e+01 2.45430494e+01 21 -4.33414406e+01 -8.30252853e+01 3.12421203e+01 22 1.15534220e+02 1.21134431e+02 1.18694448e+02 23 4.06511652e+01 -2.75701240e+01 3.27489006e+01 24 -2.07242956e+01 2.64953213e+01 4.45899421e+01 25 -8.94597830e+01 -2.49528537e+01 3.99748822e+01 26 -6.91498896e+01 1.22528221e+02 3.61150242e+01 27 2.99239569e+01 -8.27456741e+01 4.96629934e+01 28 -6.69903960e+01 6.39120855e+01 1.67643802e+01 29 2.33645428e+00 -1.00938909e+02 3.29341544e+01 30 5.69940415e+01 6.73319209e+01 -1.78114641e+01 31 5.85016977e+01 -4.03591971e+01 6.13598651e+01 32 1.33684180e+01 6.79070670e+01 7.49961348e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 967.095851786 Forces: 1 2.21356893e+01 -6.43919903e+01 1.24076601e+01 2 -2.72623274e+01 6.03025231e+01 -5.51590906e+01 3 -8.02713623e+00 -2.69956964e+01 5.33862569e+01 4 2.60116767e+00 5.25050598e+01 -2.99262757e+00 5 1.57856494e+02 7.68890056e+01 -2.78477554e+01 6 -4.69499569e+01 4.66793541e+01 4.99818909e+01 7 -2.75391559e-02 -1.64328794e+02 -1.61882281e+02 8 -3.85163700e+01 3.10700461e+01 -2.42561153e+01 9 -1.12633841e+02 -6.63930643e+01 4.74311323e+01 10 -1.22436309e+02 -1.61198861e+01 -2.04639082e+01 11 1.03442422e+01 -3.17518522e+01 4.89725063e+01 12 1.91251471e+01 1.46804913e+01 8.22631503e+01 13 5.55799010e+01 -8.87458625e+01 -2.86758146e+01 14 -7.41015707e+01 9.09940734e-01 -4.11394034e+01 15 6.37030956e+01 1.80120495e+01 5.94367292e+00 16 8.89624201e+01 6.88182000e+01 3.75283225e+00 17 3.45521851e+01 -7.33388243e+01 3.06677921e+01 18 -3.29901692e+00 3.53685371e+01 5.23596083e+01 19 9.50659627e+00 6.18621783e+00 1.85839859e+01 20 9.72905583e+01 1.07852604e+02 -5.66456302e+01 21 -3.77826901e+01 -2.19291837e+01 3.55065366e+01 22 -1.59698924e+00 1.71020299e+02 1.34171345e+02 23 -7.48574669e+01 -7.96339940e+01 -2.12351064e+01 24 -2.21845124e+01 2.50125991e+01 -3.89716864e+01 25 -6.88968130e+01 -2.35950874e+01 3.97496491e+01 26 -7.02365230e+01 5.77435489e+01 3.35940711e+01 27 6.70938247e+01 -1.12040517e+02 -9.51807452e+01 28 -4.71457900e+01 5.38816598e+01 -3.93734569e+01 29 5.12624373e+00 -1.00444645e+02 3.52218553e+01 30 1.87016593e+01 1.17250609e+01 -3.18406374e+01 31 4.32032029e+01 -2.40572189e+01 1.97539662e+01 32 6.01724250e+01 5.51094182e+01 -5.80836525e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==18761== Memcheck, a memory error detector ==18761== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==18761== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==18761== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_W__MO_646516726498_001 ==18761== ==18761== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==18761== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==18761== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==18761== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==18761== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==18761== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==18761== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==18761== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==18761== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==18761== ==18761== HEAP SUMMARY: ==18761== in use at exit: 4,043,978 bytes in 5,778 blocks ==18761== total heap usage: 57,070 allocs, 51,292 frees, 45,718,297 bytes allocated ==18761== ==18761== LEAK SUMMARY: ==18761== definitely lost: 0 bytes in 0 blocks ==18761== indirectly lost: 0 bytes in 0 blocks ==18761== possibly lost: 162,838 bytes in 96 blocks ==18761== still reachable: 3,881,140 bytes in 5,682 blocks ==18761== suppressed: 0 bytes in 0 blocks ==18761== Rerun with --leak-check=full to see details of leaked memory ==18761== ==18761== For counts of detected and suppressed errors, rerun with: -v ==18761== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2390 from 150) ================================================================================ 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.