!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Ca__MO_562200212426_001 Supported species : Ca random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ca (Configuration in file "config-F-Ca.xyz") ----------------------------------------------------------------------------------------------------- Energy = 749.239948352 Forces: 1 -3.24172218e+01 -2.73209798e+01 -4.16096141e+01 2 -4.19819801e+00 1.35267675e+01 -4.18369466e+01 3 1.35374658e+01 -5.29307734e+01 9.24364218e+00 4 -4.46954960e+01 2.30018620e+01 5.60041912e+00 5 1.19638456e+01 -3.48716872e+01 -2.51310816e+01 6 2.79805251e+01 4.41832303e+00 -3.11077726e+01 7 2.29170352e+01 -3.57640193e+01 -1.29206060e+00 8 6.39895657e+00 -2.60229987e+01 -5.37342154e+00 9 -2.69511180e+01 -1.32339088e+01 -4.35387019e+01 10 -9.40586750e-01 4.04629668e+01 -2.88183316e+01 11 -1.01793334e+01 -2.85571635e+00 -5.31866112e-01 12 -3.09324280e+01 3.84902339e+01 7.93712015e+00 13 2.02659095e+00 -6.47883065e+00 -5.47173555e+01 14 2.63095384e+01 3.17212616e+01 -2.65005810e+01 15 4.82501326e+01 -1.14294066e+01 -1.25019185e+00 16 4.70510702e-01 4.75126531e+01 7.39127405e-01 17 -3.19279933e+01 -2.67899843e+01 9.34485865e+00 18 2.12302123e+00 4.56783556e+00 1.46378976e+01 19 3.31227731e-01 -2.35928355e+01 2.70700125e+01 20 -1.90903133e+01 6.33492194e+00 2.20030605e+01 21 -1.99048977e+00 -3.02213950e+01 3.18986485e+00 22 3.68686070e+01 6.57746250e+00 1.02212540e+01 23 1.67222166e+01 -1.21538509e+01 2.06750666e+01 24 2.20387865e+00 -1.10610182e+01 2.97400551e+01 25 -2.95437185e+01 -1.86069812e+00 1.70838438e+01 26 -2.07613125e+01 4.64465081e+01 -2.57851326e+00 27 -2.35985608e+01 -1.62647628e+01 3.14366318e+01 28 -2.22040735e+01 1.57705251e+01 1.27811293e+01 29 1.77247267e+00 -6.05609605e+00 1.87715561e+01 30 2.98193324e+01 2.77661075e+01 1.58671750e+00 31 3.69627849e+01 -6.47042277e+00 2.56383119e+01 32 1.27727016e+01 3.87819559e+01 3.65858694e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ca (Configuration in file "config-T-Ca.xyz") ----------------------------------------------------------------------------------------------------- Energy = 986.308408619 Forces: 1 9.40913138e+00 -1.75582125e+01 -1.86451982e+01 2 -3.32548308e+00 2.11157828e+01 -1.37747605e+01 3 2.14248109e+01 -1.43171004e+01 1.98014005e+01 4 -2.32243669e+00 3.29477055e+01 1.14118410e+01 5 8.47342167e+00 -1.41962796e+01 -5.04518619e+00 6 -1.54254149e+01 2.93087976e+01 -1.19337119e+00 7 -1.31532568e+01 -4.47161918e+00 9.08205275e+00 8 -3.37551021e-02 -2.46908426e+01 -2.09788371e+00 9 -3.38160247e+00 -3.14112706e+01 -1.78400390e+01 10 3.48463989e+00 1.25842324e+01 -5.87698446e+00 11 -6.25736628e+00 -6.60418254e+00 6.56343496e+00 12 1.81148509e+01 7.06639923e+00 2.45080516e+01 13 2.38099195e+00 -1.21461503e+01 -8.29202741e+00 14 -2.20842713e+01 1.10370594e+01 -3.09621155e+01 15 1.30745567e+01 -2.29128194e+01 4.83913107e+00 16 -5.73864801e+00 1.90565501e+01 4.06727925e+00 17 1.21242761e+01 -1.79050234e+01 6.73274721e+00 18 9.55744922e+00 1.04270928e+01 1.26390587e+01 19 1.51347859e+00 1.58805333e+00 1.88555066e+00 20 2.23911295e+01 3.58187318e+01 -1.05538335e+01 21 -5.34387041e+00 1.09301005e+01 2.65234424e+00 22 -1.01894943e+01 2.58483515e+01 1.02542236e+01 23 -2.41982329e+01 -2.13961089e+01 -9.64837803e+00 24 -1.92603811e+00 -7.67391410e+00 -1.32699133e+01 25 8.41614259e+00 -1.49097715e+01 1.64184570e+01 26 -2.16563733e+01 1.20242008e+01 -7.19554969e+00 27 -2.14203910e+01 -2.57761712e+01 -7.29172651e+00 28 1.74515641e+00 4.46606879e+00 -1.08368801e+01 29 -8.79407695e-01 -1.00226283e+01 1.60762114e+01 30 -2.52130913e+00 4.63686240e+00 5.66995741e+00 31 1.33949965e+01 -1.73222970e+01 4.61643569e+00 32 1.43523191e+01 2.44584024e+01 5.30567023e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==18882== Memcheck, a memory error detector ==18882== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==18882== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==18882== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ca__MO_562200212426_001 ==18882== ==18882== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==18882== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==18882== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==18882== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==18882== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==18882== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==18882== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==18882== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==18882== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==18882== ==18882== HEAP SUMMARY: ==18882== in use at exit: 4,041,994 bytes in 5,776 blocks ==18882== total heap usage: 57,122 allocs, 51,346 frees, 48,236,956 bytes allocated ==18882== ==18882== LEAK SUMMARY: ==18882== definitely lost: 0 bytes in 0 blocks ==18882== indirectly lost: 0 bytes in 0 blocks ==18882== possibly lost: 162,838 bytes in 96 blocks ==18882== still reachable: 3,879,156 bytes in 5,680 blocks ==18882== suppressed: 0 bytes in 0 blocks ==18882== Rerun with --leak-check=full to see details of leaked memory ==18882== ==18882== For counts of detected and suppressed errors, rerun with: -v ==18882== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2391 from 156) ================================================================================ 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.