!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Ca__MO_887105884651_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 = 749.964445388 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 = 1012.09711235 Forces: 1 9.40470859e+00 -1.75603983e+01 -1.86396837e+01 2 -3.33031705e+00 2.11083742e+01 -1.37678501e+01 3 2.14209060e+01 -1.43208499e+01 1.97968139e+01 4 -2.32841008e+00 3.29433681e+01 1.14018427e+01 5 8.47244516e+00 -1.41911704e+01 -5.03858932e+00 6 -1.54182607e+01 2.92994967e+01 -1.18552607e+00 7 -1.31541161e+01 -4.47334389e+00 9.08516949e+00 8 -3.63508050e-02 -2.46873484e+01 -2.10300757e+00 9 -3.37298402e+00 -3.14089953e+01 -1.78388705e+01 10 3.48265593e+00 1.25893558e+01 -5.86944397e+00 11 -6.25349522e+00 -6.60667106e+00 6.55841695e+00 12 1.81126904e+01 7.07019728e+00 2.44973971e+01 13 2.37591321e+00 -1.21355264e+01 -8.28426363e+00 14 -2.20867097e+01 1.10397746e+01 -3.09546557e+01 15 1.30759308e+01 -2.29071148e+01 4.83731913e+00 16 -5.73963132e+00 1.90499897e+01 4.07479069e+00 17 1.21217603e+01 -1.79048589e+01 6.73072366e+00 18 9.54798629e+00 1.04227029e+01 1.26312088e+01 19 1.52137198e+00 1.59223851e+00 1.89075555e+00 20 2.23884872e+01 3.58102263e+01 -1.05494137e+01 21 -5.33803129e+00 1.09282590e+01 2.65875537e+00 22 -1.01870609e+01 2.58439999e+01 1.02510182e+01 23 -2.41890171e+01 -2.14007525e+01 -9.64484003e+00 24 -1.92679319e+00 -7.67259736e+00 -1.32695963e+01 25 8.41572223e+00 -1.49050273e+01 1.64072058e+01 26 -2.16581236e+01 1.20204003e+01 -7.20102519e+00 27 -2.14184260e+01 -2.57695305e+01 -7.28906272e+00 28 1.74845703e+00 4.46721591e+00 -1.08372451e+01 29 -8.80404240e-01 -1.00237757e+01 1.60745986e+01 30 -2.51419605e+00 4.64203514e+00 5.65774973e+00 31 1.33912049e+01 -1.73104680e+01 4.61341588e+00 32 1.43520874e+01 2.44507944e+01 5.30589218e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==23854== Memcheck, a memory error detector ==23854== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==23854== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==23854== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ca__MO_887105884651_001 ==23854== ==23854== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==23854== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==23854== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==23854== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23854== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23854== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23854== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23854== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23854== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23854== ==23854== HEAP SUMMARY: ==23854== in use at exit: 4,038,471 bytes in 5,772 blocks ==23854== total heap usage: 82,244 allocs, 76,472 frees, 47,973,132 bytes allocated ==23854== ==23854== LEAK SUMMARY: ==23854== definitely lost: 0 bytes in 0 blocks ==23854== indirectly lost: 0 bytes in 0 blocks ==23854== possibly lost: 162,838 bytes in 96 blocks ==23854== still reachable: 3,875,633 bytes in 5,676 blocks ==23854== suppressed: 0 bytes in 0 blocks ==23854== Rerun with --leak-check=full to see details of leaked memory ==23854== ==23854== For counts of detected and suppressed errors, rerun with: -v ==23854== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2387 from 155) ================================================================================ 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.