!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Ag__MO_861893969202_001 Supported species : Ag random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 319.034586096 Forces: 1 -2.41015880e+01 -1.95791909e+01 -2.84402736e+01 2 -2.94246004e+00 2.15135784e+01 -3.96052227e+01 3 1.17766426e+00 -3.83261180e+01 1.92656236e+01 4 -3.31310514e+01 1.73246654e+01 5.60594467e+00 5 3.57859262e+01 -3.47237940e+01 -2.80141149e+01 6 1.08340712e+01 -7.04216570e+00 -1.60663108e+01 7 2.32808428e+01 -6.69529110e+01 -5.57642525e+01 8 -1.44730565e+01 1.22208428e+01 -8.20661034e+00 9 -3.31719632e+01 -1.47017620e+01 -4.70730116e+01 10 -1.08938041e+01 5.07434558e+01 -3.51023509e+01 11 4.26425975e+00 -1.24220193e+01 1.77293711e+01 12 -2.21483349e+01 2.57411025e+01 1.02084219e+01 13 1.72774791e+01 -2.34609231e+01 -4.23939105e+01 14 1.25444801e+01 1.20042120e+01 -7.22907842e+00 15 3.80752445e+01 6.59968864e+00 2.51103800e+00 16 2.83926267e+01 4.67047003e+01 -2.35915801e+00 17 -3.15718058e+01 -1.82265862e+01 8.32810685e+00 18 -6.61028539e-01 1.38859538e+01 1.88062757e+01 19 2.56383604e+00 -2.10192768e+01 1.90670056e+01 20 -1.38865194e+01 7.92059852e+00 1.00202341e+01 21 -1.57012222e+01 -3.21799647e+01 1.15750520e+01 22 4.36634250e+01 4.31869979e+01 4.25003923e+01 23 1.58686813e+01 -1.09076707e+01 1.30196698e+01 24 -7.66626040e+00 9.77869970e+00 1.79754946e+01 25 -3.41641672e+01 -9.00434066e+00 1.49927790e+01 26 -2.53777317e+01 4.65586572e+01 1.32599729e+01 27 1.05010623e+01 -3.03454587e+01 1.97559887e+01 28 -2.53972375e+01 2.40424627e+01 6.91961064e+00 29 1.03924430e+00 -3.64932124e+01 1.23831166e+01 30 2.23370963e+01 2.59211199e+01 -6.34756339e+00 31 2.26016917e+01 -1.47574715e+01 2.36649922e+01 32 5.08059941e+00 2.59961301e+01 2.90127674e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 414.75201457 Forces: 1 7.88212353e+00 -2.33895217e+01 4.40587994e+00 2 -9.65930121e+00 2.18400886e+01 -2.05760922e+01 3 -2.89547828e+00 -9.84961727e+00 1.95073274e+01 4 7.40997432e-01 1.95081401e+01 -1.21088231e+00 5 5.70984341e+01 2.73145340e+01 -1.03654999e+01 6 -1.70447987e+01 1.72750468e+01 1.79877320e+01 7 -1.40585184e-01 -5.90058319e+01 -5.80757427e+01 8 -1.37662217e+01 1.11431874e+01 -8.59658287e+00 9 -4.12303060e+01 -2.44399029e+01 1.65677168e+01 10 -4.35275583e+01 -4.64402755e+00 -7.58970289e+00 11 3.31251282e+00 -1.18268995e+01 1.78146839e+01 12 6.22316718e+00 5.17516008e+00 2.97652877e+01 13 2.06873482e+01 -3.24248324e+01 -1.07879308e+01 14 -2.67682475e+01 3.07305650e-01 -1.47046733e+01 15 2.35547918e+01 6.64265715e+00 2.16489848e+00 16 3.26144447e+01 2.51686574e+01 1.74956849e+00 17 1.25561578e+01 -2.67479626e+01 1.12801079e+01 18 -9.53114219e-01 1.31772251e+01 1.97100923e+01 19 3.46655257e+00 2.54223352e+00 6.60658856e+00 20 3.53719327e+01 3.95457210e+01 -2.05905153e+01 21 -1.37381272e+01 -7.88855227e+00 1.30732767e+01 22 -7.40888836e-01 6.15555805e+01 4.81053218e+01 23 -2.73285814e+01 -2.89646551e+01 -7.51867689e+00 24 -8.29358347e+00 9.33722449e+00 -1.44703060e+01 25 -2.53925262e+01 -8.67706305e+00 1.47919349e+01 26 -2.55849651e+01 2.09525713e+01 1.22175479e+01 27 2.36600504e+01 -4.13456138e+01 -3.44862981e+01 28 -1.73191846e+01 1.91459460e+01 -1.44412043e+01 29 1.95799822e+00 -3.67459042e+01 1.30593221e+01 30 7.11045133e+00 3.98310803e+00 -1.15779787e+01 31 1.60170925e+01 -8.80173109e+00 7.07187352e+00 32 2.21294126e+01 2.01377284e+01 -2.08870744e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==24360== Memcheck, a memory error detector ==24360== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==24360== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==24360== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ag__MO_861893969202_001 ==24360== ==24360== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==24360== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==24360== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==24360== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==24360== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==24360== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==24360== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==24360== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==24360== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==24360== ==24360== HEAP SUMMARY: ==24360== in use at exit: 4,039,551 bytes in 5,775 blocks ==24360== total heap usage: 81,982 allocs, 76,207 frees, 46,862,754 bytes allocated ==24360== ==24360== LEAK SUMMARY: ==24360== definitely lost: 0 bytes in 0 blocks ==24360== indirectly lost: 0 bytes in 0 blocks ==24360== possibly lost: 162,838 bytes in 96 blocks ==24360== still reachable: 3,876,713 bytes in 5,679 blocks ==24360== suppressed: 0 bytes in 0 blocks ==24360== Rerun with --leak-check=full to see details of leaked memory ==24360== ==24360== For counts of detected and suppressed errors, rerun with: -v ==24360== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2377 from 148) ================================================================================ 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.