!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EDIP_BOP_Belko_Gusakov_Dorozhkin_Ge__MO_129433059219_000 Supported species : Ge random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ge (Configuration in file "config-F-Ge.xyz") ----------------------------------------------------------------------------------------------------- Energy = 347.591710089 Forces: 1 -1.61626563e+01 -1.18006258e+01 -1.61007862e+01 2 -1.68377497e+01 5.34407515e+00 -2.86354134e+01 3 -1.86067802e+01 -4.78982809e+01 -8.09844751e+00 4 -3.78547876e+01 -1.33556663e+00 3.23325125e+00 5 1.83817874e+01 -4.94261444e+01 -5.02904477e+01 6 1.91445621e+01 2.65905423e+00 -1.68564343e+01 7 2.88575544e+01 -1.98826675e+01 -8.57263084e-01 8 2.69782584e+01 -3.12009841e+01 -3.24211552e+01 9 -3.33252131e+01 -2.59353787e+00 -2.52836510e+01 10 2.14051778e+00 2.10601894e+01 -2.96687171e+01 11 -1.51932996e+01 2.58704363e+01 -6.37778519e+00 12 -2.50946601e+01 2.18659711e+01 1.22135878e+00 13 1.41515908e+01 5.46235521e+00 -2.92285253e+01 14 1.09214659e+01 5.48796549e+00 -7.59046824e+00 15 3.93091986e+01 1.00552895e+01 -3.71245996e+00 16 2.40388891e+01 3.44970691e+01 -1.95357858e+01 17 -2.75192191e+01 -2.20929608e+01 3.32603484e+00 18 -7.10091981e+00 -1.53462289e+01 1.37205824e+01 19 5.88086857e+00 -1.86863086e+01 2.20287310e+01 20 -1.50221841e+01 7.27553274e+00 1.44159750e+01 21 1.10985826e+01 -3.47832920e+01 1.16370812e+01 22 2.90679170e+01 -1.37668545e+00 1.15912825e+01 23 7.93691819e+00 -9.20180115e+00 1.28991041e+01 24 1.30055925e+01 -1.55987377e+01 4.69282214e+01 25 -6.92500919e+01 1.32938929e+01 2.82147404e+00 26 -3.48798740e+01 6.47276030e+01 1.06091757e+01 27 -1.28317803e+01 -1.65137771e+00 2.57793547e+01 28 -1.75907966e+01 7.93121991e+00 5.77905669e+00 29 1.07442053e+01 1.92057443e+01 1.23983734e+01 30 2.63599841e+01 2.30314499e+01 5.44866101e+00 31 4.30324976e+01 -3.04589609e+00 3.66102746e+01 32 1.62196221e+01 1.81532474e+01 3.42093473e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ge (Configuration in file "config-T-Ge.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1578.31628099 Forces: 1 -5.28916989e+00 -3.24099159e+00 -1.50503656e+01 2 -1.07541752e+01 1.79432632e+01 2.48813833e+00 3 3.54927049e+01 -2.88834368e-01 2.97124484e+01 4 -5.86751926e+00 3.38403399e+01 3.01005339e+01 5 1.91261739e+01 -3.27719323e+01 -2.83503810e+01 6 -3.21990266e+01 2.29024621e+01 -2.35645720e+00 7 2.48500699e+01 1.04600065e+01 -3.60400699e+00 8 1.63827898e+01 -3.13591951e+01 -8.41891130e+00 9 -4.47620361e+01 -1.10197873e+01 -8.00663477e-01 10 7.63506430e+00 -3.37515362e+00 -8.88035948e+00 11 -1.63698027e+00 1.12087262e+01 3.55465191e+01 12 2.12350361e+01 -1.75464857e+01 2.06698194e+01 13 -6.54700269e+00 -2.04664722e+01 -1.93300811e+00 14 -3.73065551e+01 -1.55010402e+01 7.77036895e+00 15 8.56237039e+00 -7.41345965e+00 1.22814426e+01 16 1.72207895e+01 1.06511517e+01 9.92560219e-01 17 -1.83962323e+01 1.15012000e+01 -3.98293059e+00 18 -5.56393891e+00 -7.15334114e+00 2.77160963e-01 19 2.04165847e+01 -1.98692902e+01 -2.14316267e+00 20 -1.40631304e+01 1.57354186e+01 -2.59243280e+01 21 6.62155403e+00 -1.12232348e+00 -9.13650161e+00 22 -1.86609117e+01 2.80702669e+01 1.37421119e+01 23 5.55746619e-01 -2.45290262e+00 -1.09034296e+01 24 2.15883384e+01 -2.94087637e+01 -5.64505245e+00 25 -3.33562085e+01 -7.42934056e+00 -7.41880723e+00 26 -1.64634142e+01 4.50526643e+01 -6.96981248e-01 27 2.21035207e+01 -2.78846362e+01 -3.26383740e+00 28 3.70657215e+00 1.62108721e+01 -2.02082929e+01 29 -1.01903788e+01 1.08099456e+01 -3.66205058e+00 30 -2.41694143e+01 8.82825172e+00 -4.42902309e+00 31 3.70449881e+01 -2.19630481e+01 2.27295718e+01 32 2.26837907e+01 1.70524290e+01 -9.50212514e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==28432== Memcheck, a memory error detector ==28432== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==28432== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==28432== Command: python runner2.py EDIP_BOP_Belko_Gusakov_Dorozhkin_Ge__MO_129433059219_000 ==28432== ==28432== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==28432== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==28432== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==28432== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28432== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28432== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==28432== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==28432== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==28432== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==28432== ==28432== HEAP SUMMARY: ==28432== in use at exit: 4,038,031 bytes in 5,779 blocks ==28432== total heap usage: 85,343 allocs, 79,564 frees, 46,107,396 bytes allocated ==28432== ==28432== LEAK SUMMARY: ==28432== definitely lost: 0 bytes in 0 blocks ==28432== indirectly lost: 0 bytes in 0 blocks ==28432== possibly lost: 162,278 bytes in 95 blocks ==28432== still reachable: 3,875,753 bytes in 5,684 blocks ==28432== suppressed: 0 bytes in 0 blocks ==28432== Rerun with --leak-check=full to see details of leaked memory ==28432== ==28432== For counts of detected and suppressed errors, rerun with: -v ==28432== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2388 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.