!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LowCutoff_W__MO_489351836217_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 = 771.359823111 Forces: 1 -6.24195806e+01 -5.14584832e+01 -7.47026275e+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 2.63272119e+01 -1.81427271e+01 -3.99304384e+01 7 5.99058806e+01 -1.82903180e+02 -1.54635535e+02 8 -4.10452314e+01 3.45965177e+01 -2.26169636e+01 9 -8.77894859e+01 -4.11187249e+01 -1.24972257e+02 10 -3.00171234e+01 1.34934996e+02 -9.26800256e+01 11 1.33002942e+01 -3.39578223e+01 4.98023140e+01 12 -5.62931041e+01 6.71383744e+01 2.84313361e+01 13 4.63853316e+01 -6.46113455e+01 -1.10646226e+02 14 3.11282139e+01 3.01281479e+01 -1.77470668e+01 15 9.94596086e+01 1.75528216e+01 7.39859119e+00 16 7.75799197e+01 1.22908545e+02 -6.93733834e+00 17 -8.24835393e+01 -4.65218142e+01 2.21602134e+01 18 -1.88306031e+00 3.80437567e+01 4.96754899e+01 19 7.53411747e+00 -5.38441577e+01 4.87929760e+01 20 -3.47256936e+01 2.14793778e+01 2.45468768e+01 21 -4.33414406e+01 -8.30252853e+01 3.12421203e+01 22 1.15534220e+02 1.21134431e+02 1.18694448e+02 23 4.06650737e+01 -2.75851181e+01 3.27647787e+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 -6.69960437e+01 6.39156338e+01 1.67702531e+01 29 2.33645428e+00 -1.00938909e+02 3.29341544e+01 30 5.70000637e+01 6.73373344e+01 -1.78075356e+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 = 1008.12985445 Forces: 1 2.21620326e+01 -6.44169430e+01 1.24250130e+01 2 -2.73055127e+01 6.02813794e+01 -5.51351401e+01 3 -8.00719015e+00 -2.69982927e+01 5.34106347e+01 4 2.63899102e+00 5.25237670e+01 -2.96772277e+00 5 1.57871892e+02 7.68901664e+01 -2.78223373e+01 6 -4.69975648e+01 4.67070324e+01 4.99619171e+01 7 -2.85829529e-02 -1.64337530e+02 -1.61886574e+02 8 -3.84818261e+01 3.10745550e+01 -2.42630076e+01 9 -1.12626496e+02 -6.63823620e+01 4.74242591e+01 10 -1.22432588e+02 -1.61018529e+01 -2.04803755e+01 11 1.03643845e+01 -3.17620076e+01 4.89654725e+01 12 1.91092769e+01 1.46704781e+01 8.22524566e+01 13 5.55787845e+01 -8.88144422e+01 -2.87033697e+01 14 -7.41370449e+01 9.13605018e-01 -4.11128554e+01 15 6.37539907e+01 1.80389210e+01 5.95608575e+00 16 8.89821222e+01 6.88564606e+01 3.72683678e+00 17 3.45469113e+01 -7.33419294e+01 3.06854253e+01 18 -3.33621486e+00 3.54227437e+01 5.23940041e+01 19 9.56915926e+00 6.18829244e+00 1.85721898e+01 20 9.72530626e+01 1.07862512e+02 -5.66462607e+01 21 -3.77806342e+01 -2.19304553e+01 3.54994892e+01 22 -1.57393731e+00 1.71010303e+02 1.34158342e+02 23 -7.48685094e+01 -7.96541823e+01 -2.12049436e+01 24 -2.21842077e+01 2.50277838e+01 -3.90029006e+01 25 -6.89581171e+01 -2.36665293e+01 3.97464751e+01 26 -7.02694216e+01 5.77518523e+01 3.35943865e+01 27 6.70939197e+01 -1.12028896e+02 -9.51467808e+01 28 -4.70817890e+01 5.38958951e+01 -3.93766386e+01 29 5.11547890e+00 -1.00461888e+02 3.52054956e+01 30 1.86659594e+01 1.17109887e+01 -3.18466256e+01 31 4.32214286e+01 -2.40709683e+01 1.97182591e+01 32 6.01422415e+01 5.51415434e+01 -5.81012099e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==26266== Memcheck, a memory error detector ==26266== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==26266== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==26266== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_W__MO_489351836217_001 ==26266== ==26266== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==26266== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==26266== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==26266== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26266== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26266== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26266== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26266== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26266== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26266== ==26266== HEAP SUMMARY: ==26266== in use at exit: 4,039,975 bytes in 5,778 blocks ==26266== total heap usage: 83,506 allocs, 77,728 frees, 46,419,375 bytes allocated ==26266== ==26266== LEAK SUMMARY: ==26266== definitely lost: 0 bytes in 0 blocks ==26266== indirectly lost: 0 bytes in 0 blocks ==26266== possibly lost: 162,838 bytes in 96 blocks ==26266== still reachable: 3,877,137 bytes in 5,682 blocks ==26266== suppressed: 0 bytes in 0 blocks ==26266== Rerun with --leak-check=full to see details of leaked memory ==26266== ==26266== For counts of detected and suppressed errors, rerun with: -v ==26266== 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.