!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Rb__MO_147245690895_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 = 456.23089249 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 = 424.615811173 Forces: 1 5.57384658e-01 -1.35307970e+00 -1.50537143e+00 2 6.29744121e-01 3.63439644e+00 -2.03471078e+00 3 1.56954202e+00 -5.17159312e-01 3.11613274e+00 4 5.89036285e-01 5.89290114e+00 1.84834256e+00 5 8.23355021e-01 -5.52287786e-02 -1.91485246e+00 6 -2.31759608e+00 4.94431001e+00 4.06752486e-02 7 -3.19149411e-01 -2.07781294e+00 -7.11093130e-01 8 -1.95584835e+00 2.46985955e+00 1.28083764e+00 9 -2.21004434e+00 -4.10619961e+00 -4.59198078e-02 10 -1.30063189e-01 1.49839056e-01 -1.93850780e+00 11 -1.79558069e+00 -2.39363231e+00 1.54049287e+00 12 -1.01922054e+00 -2.07510169e+00 2.77959709e+00 13 6.15802721e-01 -3.31223744e+00 -3.70944696e+00 14 -1.27189480e+00 -8.53724005e-01 -1.75786942e+00 15 3.35362176e+00 -1.73076350e+00 1.48521212e+00 16 1.27331392e+00 1.09455150e+00 3.01585127e+00 17 2.46761526e+00 -2.13281529e+00 2.32691863e-01 18 9.40638087e-01 3.59389999e+00 5.71931706e-01 19 8.90083096e-01 1.90434483e-01 4.33018656e-01 20 3.67610322e+00 5.91781449e+00 -1.43499556e+00 21 -1.64295358e+00 -1.01970699e+00 1.48219271e+00 22 -8.24979430e-01 6.02123411e+00 1.91055538e+00 23 -4.11969293e+00 -1.85211558e+00 -1.29027845e+00 24 -1.55309933e-01 3.02158205e+00 -1.53904733e+00 25 -2.15713506e+00 -3.03920685e+00 4.77764264e-02 26 4.04954543e-01 1.96967255e-01 -7.47715128e-01 27 1.14278946e+00 -4.25361530e+00 -1.74629984e+00 28 -1.47796576e+00 -6.97159664e-01 -1.52229299e+00 29 -9.19646162e-03 -1.94361019e+00 2.34111207e+00 30 2.07617407e-01 -1.46678423e+00 6.03638959e-01 31 9.07692040e-01 -2.37537886e+00 -4.48349291e-02 32 1.35733693e+00 1.27542172e-01 -7.86823299e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==28089== Memcheck, a memory error detector ==28089== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==28089== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==28089== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Rb__MO_147245690895_001 ==28089== ==28089== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==28089== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==28089== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==28089== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28089== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28089== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==28089== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28089== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28089== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==28089== ==28089== HEAP SUMMARY: ==28089== in use at exit: 4,036,487 bytes in 5,770 blocks ==28089== total heap usage: 84,895 allocs, 79,125 frees, 69,902,564 bytes allocated ==28089== ==28089== LEAK SUMMARY: ==28089== definitely lost: 0 bytes in 0 blocks ==28089== indirectly lost: 0 bytes in 0 blocks ==28089== possibly lost: 162,838 bytes in 96 blocks ==28089== still reachable: 3,873,649 bytes in 5,674 blocks ==28089== suppressed: 0 bytes in 0 blocks ==28089== Rerun with --leak-check=full to see details of leaked memory ==28089== ==28089== For counts of detected and suppressed errors, rerun with: -v ==28089== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2374 from 149) ================================================================================ 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.