!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Fe__MO_331285495617_001 Supported species : Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 100.729486951 Forces: 1 -1.25305711e+01 -1.04520842e+01 -1.53460755e+01 2 -1.58613630e+00 1.39598294e+01 -2.01994558e+01 3 2.28977352e+00 -1.65190223e+01 1.53772665e+01 4 -1.51093968e+01 1.05074523e+01 4.91920256e+00 5 2.12136013e+01 -1.86193353e+01 -1.47450852e+01 6 4.39097271e+00 -3.53432654e+00 -7.28589096e+00 7 1.17159727e+01 -3.89812045e+01 -3.38053223e+01 8 -1.71677643e+01 7.67928914e+00 8.13149998e-01 9 -1.80986775e+01 -9.69857088e+00 -2.59715684e+01 10 -6.44136346e+00 2.82724026e+01 -1.89837493e+01 11 3.73404216e+00 -9.91528162e+00 1.34673179e+01 12 -1.07479698e+01 1.35260017e+01 6.67104808e+00 13 9.66322764e+00 -1.47317999e+01 -2.25052073e+01 14 5.62863077e+00 5.55870280e+00 -2.97347722e+00 15 2.01099185e+01 3.48591902e+00 2.14961344e+00 16 1.67471031e+01 2.52535539e+01 -1.20498015e+00 17 -1.82845277e+01 -1.08467902e+01 2.52939397e+00 18 9.34972189e+00 1.42508223e+01 -6.86623894e+00 19 2.14325981e+00 -1.77238729e+01 1.43230312e+01 20 -9.12723699e+00 5.02617711e+00 6.54578029e+00 21 -1.12457395e+01 -1.51557373e+01 5.34907707e+00 22 2.35049043e+01 2.73303528e+01 2.60352763e+01 23 7.92195476e+00 -5.16071265e+00 6.15242425e+00 24 -3.38109161e+00 6.26483307e+00 8.92729731e+00 25 -1.80203038e+01 -5.22500506e+00 7.10796831e+00 26 -1.48481542e+01 2.51148778e+01 7.49576132e+00 27 7.20327200e+00 -1.69917588e+01 1.03440953e+01 28 -1.36868055e+01 1.31482183e+01 2.67456170e+00 29 -4.76992439e-01 -2.37703959e+01 6.38409086e+00 30 1.10391281e+01 1.35370893e+01 -4.45149390e+00 31 1.15086925e+01 -9.31038688e+00 1.21113293e+01 32 2.58855538e+00 1.37207635e+01 1.49608593e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 70.4431907292 Forces: 1 5.11556044e+00 -1.43418167e+01 2.82789807e+00 2 -6.11656671e+00 1.33491939e+01 -1.12243023e+01 3 -6.71706497e-01 -2.52263281e+00 1.47962795e+01 4 2.27476053e+00 1.12798727e+01 1.61409811e-01 5 3.47800719e+01 1.68929471e+01 -6.01008266e+00 6 -1.03809210e+01 1.02313596e+01 1.12010541e+01 7 -2.63795980e-02 -3.63747289e+01 -3.58714562e+01 8 -1.59438406e+01 6.17871599e+00 -1.13077618e-01 9 -2.46492904e+01 -1.45890571e+01 1.06362060e+01 10 -2.72963313e+01 -3.63652230e+00 -4.44777377e+00 11 2.54735220e+00 -8.85510676e+00 1.24083477e+01 12 4.55371169e+00 3.39331344e+00 1.81715430e+01 13 1.19917256e+01 -1.95672985e+01 -6.22222982e+00 14 -1.64851892e+01 2.80744563e-01 -9.10950896e+00 15 1.39792479e+01 3.95924284e+00 1.28464019e+00 16 1.94802191e+01 1.52615421e+01 6.89343805e-01 17 6.11812785e+00 -1.81793222e+01 4.70277270e+00 18 8.51261748e+00 1.29350981e+01 -5.28437052e+00 19 2.10950136e+00 -6.11882643e+00 9.11881641e+00 20 1.87336120e+01 2.36429406e+01 -1.00770004e+01 21 -9.55326157e+00 -3.66037357e+00 6.71375609e+00 22 -6.76480061e-01 3.77274115e+01 2.95475622e+01 23 -1.65096732e+01 -1.76573858e+01 -4.73379719e+00 24 -3.35595596e+00 5.42777394e+00 -7.51046548e+00 25 -1.51215144e+01 -4.34531348e+00 7.36731547e+00 26 -1.55036718e+01 1.28800129e+01 7.27790604e+00 27 1.49797311e+01 -2.28394166e+01 -1.96884636e+01 28 -1.01845954e+01 1.21676396e+01 -8.59269355e+00 29 6.13495352e-01 -2.26804950e+01 7.43793349e+00 30 4.07235811e+00 2.79882849e+00 -7.11741283e+00 31 9.52153314e+00 -5.33269806e+00 4.41824491e+00 32 1.30917519e+01 1.22943569e+01 -1.27583945e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==26581== Memcheck, a memory error detector ==26581== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==26581== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==26581== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Fe__MO_331285495617_001 ==26581== ==26581== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==26581== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==26581== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==26581== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26581== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26581== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26581== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26581== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26581== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26581== ==26581== HEAP SUMMARY: ==26581== in use at exit: 4,039,975 bytes in 5,778 blocks ==26581== total heap usage: 84,256 allocs, 78,478 frees, 46,477,608 bytes allocated ==26581== ==26581== LEAK SUMMARY: ==26581== definitely lost: 0 bytes in 0 blocks ==26581== indirectly lost: 0 bytes in 0 blocks ==26581== possibly lost: 162,838 bytes in 96 blocks ==26581== still reachable: 3,877,137 bytes in 5,682 blocks ==26581== suppressed: 0 bytes in 0 blocks ==26581== Rerun with --leak-check=full to see details of leaked memory ==26581== ==26581== For counts of detected and suppressed errors, rerun with: -v ==26581== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2381 from 153) ================================================================================ 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.