!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Sigmoid_Jelinek_Ar__MO_071460865933_000 Supported species : Ar random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4.26630884366 Forces: 1 -3.05621266e-01 -2.36646706e-01 -3.13478566e-01 2 4.44859206e-02 5.54631741e-02 -3.61993578e-01 3 -5.36242210e-02 -3.46453302e-01 9.77984700e-02 4 -2.52956480e-01 1.88080633e-01 -4.28290720e-02 5 1.54352810e-01 -2.96008216e-01 8.48897741e-03 6 1.20237922e-01 -1.16257489e-04 -2.14065195e-01 7 1.09268042e-01 -1.47114688e-01 -1.24675788e-01 8 5.51789162e-04 -4.55381880e-01 -1.10992884e-01 9 -1.44150743e-01 -8.52968563e-02 -4.17766060e-01 10 -8.47025074e-03 3.99890364e-01 -2.73761519e-01 11 -4.10535082e-02 -1.83587142e-01 -3.62052168e-03 12 -4.25466114e-01 2.70257901e-01 9.52883533e-02 13 -5.01960163e-03 -1.02349430e-01 -5.02057988e-01 14 2.90676501e-01 3.09789611e-01 -1.85639883e-01 15 3.78111345e-01 -1.64920346e-01 -2.11877425e-01 16 2.46049435e-02 3.92963804e-01 -9.87679794e-03 17 -3.18773562e-01 -1.54712766e-01 2.45396046e-02 18 2.28228838e-02 1.52192479e-01 -7.02490463e-02 19 9.77738495e-02 -3.50006418e-01 1.66622216e-01 20 -2.82454418e-01 1.28781225e-01 2.81576490e-01 21 -3.83312379e-03 -1.92999489e-01 7.00882335e-02 22 2.83504406e-01 -1.56879713e-02 1.08281355e-01 23 1.02326240e-01 -5.79718585e-02 1.50932462e-01 24 8.87367377e-02 1.59698771e-02 2.26280034e-01 25 -3.39739663e-01 7.42660227e-02 1.41853223e-01 26 5.49041594e-03 3.21954686e-01 2.28127076e-01 27 1.50073200e-01 -4.02386574e-02 1.58492548e-01 28 -5.01010689e-01 1.31430450e-01 8.92351041e-02 29 8.03950359e-02 1.08060990e-01 2.44039344e-01 30 3.25072420e-01 2.55272769e-01 1.20133634e-01 31 2.63578473e-01 -1.10377871e-01 3.65200023e-01 32 1.40110704e-01 1.35495871e-01 2.65907173e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4.26208818146 Forces: 1 -3.05642462e-01 -2.36694824e-01 -3.13517644e-01 2 4.44712490e-02 5.54095846e-02 -3.62036482e-01 3 -5.36636139e-02 -3.46504217e-01 9.77738657e-02 4 -2.52995419e-01 1.88064043e-01 -4.28724773e-02 5 1.54360830e-01 -2.96066097e-01 8.45276664e-03 6 1.20270270e-01 -1.45164218e-04 -2.14087385e-01 7 1.09310747e-01 -1.47169499e-01 -1.24699504e-01 8 5.94544141e-04 -4.55375547e-01 -1.11000483e-01 9 -1.44198092e-01 -8.52612008e-02 -4.17796784e-01 10 -8.48594074e-03 3.99938114e-01 -2.73802680e-01 11 -4.10851259e-02 -1.83572343e-01 -3.66011262e-03 12 -4.25465190e-01 2.70303158e-01 9.52570793e-02 13 -4.99990375e-03 -1.02316126e-01 -5.02098739e-01 14 2.90696255e-01 3.09836533e-01 -1.85675075e-01 15 3.78160617e-01 -1.64887300e-01 -2.11917062e-01 16 2.46255514e-02 3.93022599e-01 -9.89934463e-03 17 -3.18757714e-01 -1.54771382e-01 2.45512836e-02 18 2.27843204e-02 1.52149816e-01 -7.02285239e-02 19 9.77476191e-02 -3.50064548e-01 1.66674591e-01 20 -2.82490035e-01 1.28755064e-01 2.81630488e-01 21 -3.80793206e-03 -1.93054769e-01 7.01151883e-02 22 2.83490643e-01 -1.57370070e-02 1.08291430e-01 23 1.02349783e-01 -5.80202234e-02 1.50969198e-01 24 8.87361623e-02 1.59452341e-02 2.26321967e-01 25 -3.39783730e-01 7.43216416e-02 1.41848002e-01 26 5.47987305e-03 3.22010764e-01 2.28144291e-01 27 1.50042704e-01 -4.01915790e-02 1.58549650e-01 28 -5.01054558e-01 1.31473974e-01 8.92862186e-02 29 8.04419790e-02 1.08095139e-01 2.44057561e-01 30 3.25113900e-01 2.55320063e-01 1.20148149e-01 31 2.63634168e-01 -1.10360343e-01 3.65253361e-01 32 1.40118501e-01 1.35546443e-01 2.65967207e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==20815== Memcheck, a memory error detector ==20815== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==20815== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==20815== Command: python runner2.py Pair_Morse_Sigmoid_Jelinek_Ar__MO_071460865933_000 ==20815== ==20815== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==20815== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==20815== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==20815== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==20815== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==20815== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==20815== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==20815== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==20815== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==20815== ==20815== HEAP SUMMARY: ==20815== in use at exit: 4,049,362 bytes in 5,791 blocks ==20815== total heap usage: 60,041 allocs, 54,250 frees, 44,766,474 bytes allocated ==20815== ==20815== LEAK SUMMARY: ==20815== definitely lost: 0 bytes in 0 blocks ==20815== indirectly lost: 0 bytes in 0 blocks ==20815== possibly lost: 162,838 bytes in 96 blocks ==20815== still reachable: 3,886,524 bytes in 5,695 blocks ==20815== suppressed: 0 bytes in 0 blocks ==20815== Rerun with --leak-check=full to see details of leaked memory ==20815== ==20815== For counts of detected and suppressed errors, rerun with: -v ==20815== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2396 from 157) ================================================================================ 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.