!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mo__MO_228581001644_001 Supported species : Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 679.958496618 Forces: 1 -5.59358974e+01 -4.72481501e+01 -6.82239766e+01 2 -9.97981583e+00 5.84989013e+01 -9.30088869e+01 3 1.76499745e+00 -8.92563330e+01 5.11803143e+01 4 -7.44819345e+01 4.39381144e+01 1.55729415e+01 5 9.35393510e+01 -8.49827307e+01 -6.74733943e+01 6 2.21010864e+01 -1.62200782e+01 -3.40504297e+01 7 5.32275658e+01 -1.78193861e+02 -1.53135129e+02 8 -4.04398755e+01 3.38675254e+01 -2.26809613e+01 9 -8.13846879e+01 -3.97642805e+01 -1.16170092e+02 10 -2.95666821e+01 1.25297556e+02 -8.57296302e+01 11 1.44145593e+01 -3.16087261e+01 4.86482502e+01 12 -4.95182229e+01 6.09283521e+01 2.74599273e+01 13 4.40796767e+01 -6.17325894e+01 -1.00186365e+02 14 2.64716730e+01 2.60523799e+01 -1.51388938e+01 15 9.04309400e+01 1.67027340e+01 7.03213483e+00 16 7.49954247e+01 1.12725104e+02 -8.18856233e+00 17 -7.48437958e+01 -4.10711229e+01 2.09389849e+01 18 -3.03819149e+00 3.50984387e+01 4.58149675e+01 19 7.27073504e+00 -4.76310458e+01 4.32043917e+01 20 -3.00186324e+01 1.95457798e+01 2.08484676e+01 21 -4.12673232e+01 -7.40336544e+01 3.03561778e+01 22 1.07749851e+02 1.20961465e+02 1.19070799e+02 23 3.59492625e+01 -2.40981686e+01 2.83391423e+01 24 -1.88084519e+01 2.39774382e+01 3.82979590e+01 25 -8.19002064e+01 -2.34383018e+01 3.74040685e+01 26 -6.66464072e+01 1.12422075e+02 3.53763971e+01 27 2.95504703e+01 -7.79760463e+01 4.31716543e+01 28 -6.18789838e+01 5.96952967e+01 1.41397694e+01 29 2.73992355e+00 -9.68677865e+01 3.13735772e+01 30 5.01904702e+01 6.05964347e+01 -1.68153546e+01 31 5.27060285e+01 -3.78185044e+01 5.55231162e+01 32 1.25270925e+01 6.16337850e+01 6.70486356e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 943.296231959 Forces: 1 2.17430136e+01 -6.21447616e+01 1.21636190e+01 2 -2.74904036e+01 5.87489530e+01 -5.12540777e+01 3 -8.08035637e+00 -2.57239388e+01 5.12932452e+01 4 3.26589138e+00 4.89487336e+01 -2.16273986e+00 5 1.54725652e+02 7.84275659e+01 -2.60596909e+01 6 -4.54512405e+01 4.38241867e+01 4.86772114e+01 7 3.53779286e-01 -1.63145091e+02 -1.60734596e+02 8 -3.82088334e+01 3.08263283e+01 -2.41952042e+01 9 -1.08351248e+02 -6.28727438e+01 4.89667352e+01 10 -1.23366292e+02 -2.21185014e+01 -1.94369869e+01 11 1.19512227e+01 -2.96513750e+01 4.76268138e+01 12 2.14822105e+01 1.46702177e+01 8.04900528e+01 13 5.20700834e+01 -8.51842869e+01 -2.63451804e+01 14 -7.23076514e+01 8.45010460e-01 -4.12337770e+01 15 5.99115778e+01 1.70267225e+01 5.81579617e+00 16 8.51941891e+01 6.57517738e+01 1.90502455e+00 17 3.35047019e+01 -7.04720393e+01 2.92783965e+01 18 -4.35151768e+00 3.27687155e+01 4.79881365e+01 19 9.23085226e+00 5.05151357e+00 1.83207904e+01 20 9.40558429e+01 1.03009836e+02 -5.49050660e+01 21 -3.64328281e+01 -2.12831280e+01 3.39399857e+01 22 -5.73477969e-01 1.69352235e+02 1.33864956e+02 23 -7.19672420e+01 -7.69178974e+01 -2.14136886e+01 24 -2.03393568e+01 2.30610059e+01 -3.63629538e+01 25 -6.52034602e+01 -2.23939643e+01 3.72379219e+01 26 -6.78183469e+01 5.59272588e+01 3.29150961e+01 27 6.82376801e+01 -1.05805285e+02 -9.33327204e+01 28 -4.52679135e+01 5.38557955e+01 -3.77657267e+01 29 4.99669061e+00 -9.61655563e+01 3.33453940e+01 30 1.67428972e+01 1.22867239e+01 -3.04665008e+01 31 4.03095581e+01 -2.30031794e+01 1.95229212e+01 32 5.74343249e+01 5.24991729e+01 -5.76831872e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27230== Memcheck, a memory error detector ==27230== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==27230== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==27230== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Mo__MO_228581001644_001 ==27230== ==27230== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==27230== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==27230== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==27230== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27230== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27230== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27230== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27230== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27230== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27230== ==27230== HEAP SUMMARY: ==27230== in use at exit: 4,039,975 bytes in 5,778 blocks ==27230== total heap usage: 84,350 allocs, 78,572 frees, 46,482,044 bytes allocated ==27230== ==27230== LEAK SUMMARY: ==27230== definitely lost: 0 bytes in 0 blocks ==27230== indirectly lost: 0 bytes in 0 blocks ==27230== possibly lost: 162,838 bytes in 96 blocks ==27230== still reachable: 3,877,137 bytes in 5,682 blocks ==27230== suppressed: 0 bytes in 0 blocks ==27230== Rerun with --leak-check=full to see details of leaked memory ==27230== ==27230== For counts of detected and suppressed errors, rerun with: -v ==27230== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2385 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.