Model Extended KIM ID = === Verification check vc-memory-leak start (2017-12-16 10:01:44) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_W__MO_390128289865_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 = 766.967261306 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 = 973.431049575 Forces: 1 2.21390669e+01 -6.43903701e+01 1.24053438e+01 2 -2.72633444e+01 6.03023730e+01 -5.51619134e+01 3 -8.02008754e+00 -2.69932469e+01 5.33884195e+01 4 2.59816937e+00 5.25000852e+01 -2.98985899e+00 5 1.57865694e+02 7.68897311e+01 -2.78536209e+01 6 -4.69497875e+01 4.66733810e+01 4.99839949e+01 7 -2.41158437e-02 -1.64329922e+02 -1.61888190e+02 8 -3.85160336e+01 3.10680678e+01 -2.42600332e+01 9 -1.12644970e+02 -6.63965409e+01 4.74313104e+01 10 -1.22442541e+02 -1.61259617e+01 -2.04656600e+01 11 1.03427880e+01 -3.17452182e+01 4.89767630e+01 12 1.91303882e+01 1.46817985e+01 8.22673584e+01 13 5.55789816e+01 -8.87449585e+01 -2.86778743e+01 14 -7.41063690e+01 9.07111759e-01 -4.11437253e+01 15 6.37078992e+01 1.80114141e+01 5.94627808e+00 16 8.89626745e+01 6.88152610e+01 3.75338660e+00 17 3.45508944e+01 -7.33363952e+01 3.06703171e+01 18 -3.30014767e+00 3.53728633e+01 5.23622734e+01 19 9.51042501e+00 6.18650979e+00 1.85866818e+01 20 9.72908216e+01 1.07852876e+02 -5.66436845e+01 21 -3.77854994e+01 -2.19286812e+01 3.55069983e+01 22 -1.59783797e+00 1.71021478e+02 1.34171829e+02 23 -7.48662863e+01 -7.96317167e+01 -2.12341042e+01 24 -2.21822146e+01 2.50171131e+01 -3.89726149e+01 25 -6.89036982e+01 -2.35943025e+01 3.97496267e+01 26 -7.02374861e+01 5.77406436e+01 3.35923381e+01 27 6.70962117e+01 -1.12041849e+02 -9.51819359e+01 28 -4.71435444e+01 5.38834733e+01 -3.93757089e+01 29 5.12726162e+00 -1.00444515e+02 3.52206191e+01 30 1.86964603e+01 1.17274134e+01 -3.18406362e+01 31 4.32106517e+01 -2.40559980e+01 1.97569064e+01 32 6.01755756e+01 5.51080825e+01 -5.80808840e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==19632== Memcheck, a memory error detector ==19632== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==19632== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==19632== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_W__MO_390128289865_001 ==19632== ==19632== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==19632== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==19632== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==19632== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==19632== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==19632== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==19632== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==19632== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==19632== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==19632== ==19632== HEAP SUMMARY: ==19632== in use at exit: 4,044,266 bytes in 5,780 blocks ==19632== total heap usage: 57,736 allocs, 51,956 frees, 44,903,025 bytes allocated ==19632== ==19632== LEAK SUMMARY: ==19632== definitely lost: 0 bytes in 0 blocks ==19632== indirectly lost: 0 bytes in 0 blocks ==19632== possibly lost: 162,838 bytes in 96 blocks ==19632== still reachable: 3,881,428 bytes in 5,684 blocks ==19632== suppressed: 0 bytes in 0 blocks ==19632== Rerun with --leak-check=full to see details of leaked memory ==19632== ==19632== For counts of detected and suppressed errors, rerun with: -v ==19632== 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. === Verification check vc-memory-leak end (2017-12-16 10:02:08) ===