!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Pb__MO_370271093517_001 Supported species : Pb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Pb (Configuration in file "config-F-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1028.46246881 Forces: 1 -5.87800276e+01 -6.08436134e+01 -7.86328898e+01 2 2.15920722e+01 2.22273868e+00 -8.28103675e+01 3 2.32879583e+01 -7.73356274e+01 2.98136063e+01 4 -7.90781708e+01 4.32366909e+01 4.96491472e+01 5 1.92991631e+01 -6.36957300e+01 -4.00278033e+01 6 3.00765483e+01 6.41190657e+00 -4.41192022e+01 7 4.13277277e+01 -7.19191865e+01 -3.93343166e+01 8 1.15945880e+01 -2.60782913e+01 6.19564713e+00 9 -4.74086567e+01 8.38009407e+00 -8.97487809e+01 10 -2.01844746e+01 6.51278980e+01 -7.06685233e+01 11 -3.94239202e+01 4.92180615e+00 4.67298606e+01 12 -3.98361027e+01 4.61090474e+01 1.27231712e+01 13 2.13323519e+01 -2.98199353e+01 -1.02825891e+02 14 2.55601469e+01 2.83186320e+01 -2.99014346e+01 15 1.00650354e+02 -2.81759155e+01 -3.00911409e+00 16 2.12370747e+00 1.10814908e+02 1.11970801e+01 17 -7.57920718e+01 -3.86834567e+01 -2.49152089e-01 18 -7.31952759e-01 4.14096516e+01 -3.02633985e+01 19 1.11830048e+01 -1.06376581e+02 5.07137623e+01 20 -7.43560080e+01 3.10053756e+01 5.34302555e+01 21 -5.01486482e+00 -5.59883661e+01 6.32097477e+00 22 6.74477385e+01 4.20564075e+01 5.16301706e+01 23 1.98471087e+01 -1.41255691e+01 2.75291717e+01 24 4.44298015e+01 1.64865746e+01 5.36630460e+01 25 -1.03874077e+02 -6.19137888e+01 -6.38646771e+01 26 3.09473547e+01 1.07359914e+02 -4.50244451e+01 27 3.36301775e+01 -7.26940031e+01 7.03990649e+01 28 -8.14933671e+01 9.42404200e+01 8.62297649e+01 29 -3.00674678e+00 -3.13893511e+01 3.69209629e+01 30 5.17388084e+01 5.92858504e+01 1.90604813e+01 31 4.66870413e+01 -2.32328104e+01 4.54081637e+01 32 2.62247881e+01 5.48843092e+01 6.28656656e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pb (Configuration in file "config-T-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1478.68519402 Forces: 1 1.69445902e+01 -6.43081451e+01 -1.75446012e+01 2 5.79459858e+00 4.94957224e+00 2.96761843e+00 3 3.08381536e+01 -2.28683521e+01 3.91008587e+01 4 -1.47794512e+01 5.95470448e+01 6.34614268e+01 5 3.69542278e+01 1.35596701e+01 -1.81926396e+01 6 -6.52140120e+01 6.03451033e+01 -1.08038028e+01 7 -1.02878127e+01 -5.07251878e+01 -3.35817168e+01 8 1.10507460e+01 -2.57335298e+01 7.12992798e+00 9 -6.21883107e+01 -1.18558273e+01 9.58293928e+00 10 -4.27997818e+01 1.84079135e+01 -9.86202671e+00 11 -3.87256221e+01 3.35996760e+00 5.26054701e+01 12 2.40998851e+01 -5.13577152e-01 4.30826031e+01 13 2.61473488e+01 -3.28504359e+01 -5.92398809e+01 14 -3.71491344e+01 -9.60540223e+00 -2.71421437e+01 15 5.96421742e+01 -4.34829126e+01 4.26953341e+00 16 3.68540275e+00 5.68402123e+01 2.14726755e+01 17 1.90271644e+01 -5.54041947e+01 -1.40206565e+00 18 4.16942849e+00 4.42815188e+01 -3.12821553e+01 19 2.43703413e+01 -5.14864769e+01 2.45345062e+01 20 -2.28124236e+01 6.33193509e+01 -1.63514823e+01 21 -5.35398130e+00 -8.12988768e-01 7.36104761e+00 22 -2.20092184e+01 9.54150400e+01 5.00323976e+01 23 -4.08370799e+01 -2.37031414e+01 -3.31046776e+01 24 6.39980491e+01 1.70621599e+01 -2.92678715e+01 25 -4.94066941e+01 -8.13782131e+01 -6.33642345e+01 26 3.26831126e+01 5.26247252e+01 -5.24978030e+01 27 5.93665738e+01 -7.80068108e+01 -2.09736136e+01 28 -6.92621924e+01 7.15378160e+01 3.85320400e+01 29 -3.67192734e+00 -3.77751481e+01 3.60558635e+01 30 -2.43303302e-01 2.94836140e+01 1.46085440e+01 31 2.18080103e+01 -2.62924440e+01 1.82247440e+01 32 4.41611382e+01 2.60690792e+01 -8.41148106e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==26515== Memcheck, a memory error detector ==26515== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==26515== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==26515== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Pb__MO_370271093517_001 ==26515== ==26515== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==26515== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==26515== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==26515== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26515== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26515== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26515== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26515== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26515== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26515== ==26515== HEAP SUMMARY: ==26515== in use at exit: 4,037,479 bytes in 5,771 blocks ==26515== total heap usage: 83,813 allocs, 78,042 frees, 48,390,118 bytes allocated ==26515== ==26515== LEAK SUMMARY: ==26515== definitely lost: 0 bytes in 0 blocks ==26515== indirectly lost: 0 bytes in 0 blocks ==26515== possibly lost: 162,838 bytes in 96 blocks ==26515== still reachable: 3,874,641 bytes in 5,675 blocks ==26515== suppressed: 0 bytes in 0 blocks ==26515== Rerun with --leak-check=full to see details of leaked memory ==26515== ==26515== For counts of detected and suppressed errors, rerun with: -v ==26515== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2382 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.