Model Extended KIM ID = === Verification check vc-memory-leak start (2017-12-16 10:00:20) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Rb__MO_754498969542_001 Supported species : Rb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Rb (Configuration in file "config-F-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 456.43819786 Forces: 1 -9.73801050e+00 -7.60943512e+00 -1.03386824e+01 2 -1.59089326e+00 -2.43571186e+00 -1.45560945e+01 3 -3.32908690e+00 -1.46057675e+01 -1.50778022e+00 4 -1.39579314e+01 8.69358552e-01 -2.14569061e+00 5 2.84710583e+00 -1.33179146e+01 -1.00737768e+01 6 9.58017111e+00 -2.65596380e+00 -1.15447724e+01 7 1.18380115e+01 -1.16391144e+01 -4.55612241e+00 8 2.98032624e+00 -2.28407801e+00 -2.30902117e+00 9 -9.30976918e+00 9.98853451e-01 -1.26895609e+01 10 -3.11488390e+00 1.28234758e+01 -1.05679941e+01 11 -4.65985506e+00 1.01240129e+00 -2.79738048e+00 12 -1.20886203e+01 9.12012966e+00 -1.87048780e+00 13 3.64031151e+00 1.37168243e+00 -1.56197116e+01 14 8.43050684e+00 7.94440163e+00 -7.63386694e+00 15 1.45299858e+01 2.71797279e+00 -2.47878929e+00 16 2.92662963e+00 1.51951086e+01 -1.70917281e+00 17 -1.19043855e+01 -8.44218418e+00 2.47867170e+00 18 -3.43811484e+00 -3.26033515e+00 3.94381345e+00 19 -2.35973170e+00 -1.16069102e+01 1.01333456e+01 20 -9.34701554e+00 -1.03525144e+00 9.64712691e+00 21 2.93531039e+00 -1.41412800e+01 4.40086720e+00 22 1.50774000e+01 -1.83181199e+00 3.87052525e+00 23 8.69056679e+00 -5.25278745e+00 9.41277202e+00 24 1.76605683e+00 -1.40133826e+00 1.36581623e+01 25 -1.27967629e+01 2.10355916e+00 2.01602526e+00 26 -2.69856134e+00 1.46027704e+01 2.93485077e+00 27 -3.46251092e+00 6.20309324e-01 1.27607576e+01 28 -9.23545611e+00 7.05577525e+00 6.79760159e+00 29 3.59718686e+00 2.88913108e+00 5.54534084e+00 30 1.08343983e+01 1.05214306e+01 2.68930272e+00 31 1.04496625e+01 2.03146468e+00 1.05239424e+01 32 2.90795931e+00 9.64205922e+00 1.15857988e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rb (Configuration in file "config-T-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 465.010079363 Forces: 1 5.54922953e-01 -1.35301379e+00 -1.50502176e+00 2 6.29130503e-01 3.63305155e+00 -2.03455537e+00 3 1.56603691e+00 -5.17422711e-01 3.11702444e+00 4 5.90326391e-01 5.89405819e+00 1.84530961e+00 5 8.22488237e-01 -5.19864415e-02 -1.91382682e+00 6 -2.31643812e+00 4.94369485e+00 4.14331355e-02 7 -3.20744429e-01 -2.07423733e+00 -7.11400706e-01 8 -1.95513796e+00 2.47050689e+00 1.28287169e+00 9 -2.20891943e+00 -4.10573407e+00 -4.75106992e-02 10 -1.28853243e-01 1.48522539e-01 -1.93766187e+00 11 -1.79198717e+00 -2.39400518e+00 1.53961444e+00 12 -1.01910318e+00 -2.07747960e+00 2.77933648e+00 13 6.16694362e-01 -3.31140784e+00 -3.70905211e+00 14 -1.27172799e+00 -8.53625006e-01 -1.75838648e+00 15 3.35480815e+00 -1.72888623e+00 1.48595076e+00 16 1.27233346e+00 1.09305986e+00 3.01454714e+00 17 2.46468657e+00 -2.12950407e+00 2.32410865e-01 18 9.41004667e-01 3.59247012e+00 5.72109540e-01 19 8.89532525e-01 1.89618728e-01 4.31676266e-01 20 3.67622229e+00 5.91613245e+00 -1.43474590e+00 21 -1.64334610e+00 -1.01853770e+00 1.48227974e+00 22 -8.24657854e-01 6.02119229e+00 1.91103220e+00 23 -4.12013571e+00 -1.85022156e+00 -1.29025252e+00 24 -1.55568193e-01 3.02047890e+00 -1.53896018e+00 25 -2.15667553e+00 -3.03886458e+00 4.81508746e-02 26 4.05855633e-01 1.95529211e-01 -7.46193800e-01 27 1.14289447e+00 -4.25449651e+00 -1.74632708e+00 28 -1.47828356e+00 -6.99745379e-01 -1.52288946e+00 29 -6.83634059e-03 -1.94280576e+00 2.34143962e+00 30 2.08513121e-01 -1.46612847e+00 6.03609091e-01 31 9.07630638e-01 -2.37591667e+00 -4.54256740e-02 32 1.35533392e+00 1.25703306e-01 -7.86585443e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25168== Memcheck, a memory error detector ==25168== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==25168== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==25168== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Rb__MO_754498969542_001 ==25168== ==25168== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==25168== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==25168== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==25168== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25168== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25168== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25168== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25168== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25168== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25168== ==25168== HEAP SUMMARY: ==25168== in use at exit: 4,036,487 bytes in 5,770 blocks ==25168== total heap usage: 82,567 allocs, 76,797 frees, 55,539,089 bytes allocated ==25168== ==25168== LEAK SUMMARY: ==25168== definitely lost: 0 bytes in 0 blocks ==25168== indirectly lost: 0 bytes in 0 blocks ==25168== possibly lost: 162,838 bytes in 96 blocks ==25168== still reachable: 3,873,649 bytes in 5,674 blocks ==25168== suppressed: 0 bytes in 0 blocks ==25168== Rerun with --leak-check=full to see details of leaked memory ==25168== ==25168== For counts of detected and suppressed errors, rerun with: -v ==25168== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2385 from 154) ================================================================================ 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 10:00:46) ===