!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Tersoff_PRL61_1988_C__MO_579868029681_000 Supported species : C random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3896.68883002 Forces: 1 -3.76543171e+02 -3.29564723e+02 -3.96293079e+02 2 1.43672878e+01 1.34228251e+02 -5.17524668e+02 3 -8.34480625e+01 -4.47483348e+02 1.77917888e+02 4 -2.90286135e+02 3.17601017e+02 -9.40337752e+00 5 2.38554378e+02 -3.82267165e+02 8.64899478e+01 6 1.13182243e+02 3.51159426e+01 -2.26740777e+02 7 1.50543266e+02 -2.26836722e+02 -8.61391967e+01 8 1.42648974e+01 -5.31649842e+02 5.66712540e+01 9 -1.52542488e+02 -1.55389071e+02 -5.41299557e+02 10 -5.63244239e+01 5.69973298e+02 -5.19451786e+02 11 -1.17583048e+02 -2.34528958e+02 -5.02425028e+00 12 -5.00073096e+02 3.62241253e+02 2.09741512e+02 13 1.97503195e+02 -1.10194828e+02 -5.28896910e+02 14 2.13518049e+02 2.62764404e+02 -2.22981285e+02 15 4.47997474e+02 8.93342593e+01 -2.43079058e+02 16 7.85428349e+01 3.13307390e+02 2.65722817e+02 17 -4.71561000e+02 -3.17294735e+02 -1.11357225e+02 18 5.81735082e+01 1.80389555e+02 -1.05940322e+02 19 2.45820213e+02 -5.39198101e+02 2.51085660e+02 20 -4.45660846e+02 1.61804530e+02 3.66377712e+02 21 2.28895153e+01 -1.95777143e+02 7.45796290e+01 22 3.07710110e+02 4.08730960e+01 1.46254844e+02 23 8.77960919e+01 -5.14903467e+01 1.14255739e+02 24 2.52712680e+02 5.85023241e+01 2.70734126e+02 25 -8.41212901e+02 -1.86307546e+02 -3.82198762e+02 26 3.60091152e+02 6.38289389e+02 -1.56576608e+02 27 8.83352559e+01 -6.45945164e+02 3.23786498e+02 28 -4.77426919e+02 6.64200819e+02 6.32530057e+02 29 6.32895310e+01 2.00175077e+02 2.51970105e+02 30 2.88494787e+02 2.40921979e+02 1.59204407e+02 31 2.89952305e+02 -1.33180894e+02 2.98056499e+02 32 2.78923317e+02 2.17386003e+02 3.67528167e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3896.68883002 Forces: 1 -3.76543171e+02 -3.29564723e+02 -3.96293079e+02 2 1.43672878e+01 1.34228251e+02 -5.17524668e+02 3 -8.34480625e+01 -4.47483348e+02 1.77917888e+02 4 -2.90286135e+02 3.17601017e+02 -9.40337752e+00 5 2.38554378e+02 -3.82267165e+02 8.64899478e+01 6 1.13182243e+02 3.51159426e+01 -2.26740777e+02 7 1.50543266e+02 -2.26836722e+02 -8.61391967e+01 8 1.42648974e+01 -5.31649842e+02 5.66712540e+01 9 -1.52542488e+02 -1.55389071e+02 -5.41299557e+02 10 -5.63244239e+01 5.69973298e+02 -5.19451786e+02 11 -1.17583048e+02 -2.34528958e+02 -5.02425028e+00 12 -5.00073096e+02 3.62241253e+02 2.09741512e+02 13 1.97503195e+02 -1.10194828e+02 -5.28896910e+02 14 2.13518049e+02 2.62764404e+02 -2.22981285e+02 15 4.47997474e+02 8.93342593e+01 -2.43079058e+02 16 7.85428349e+01 3.13307390e+02 2.65722817e+02 17 -4.71561000e+02 -3.17294735e+02 -1.11357225e+02 18 5.81735082e+01 1.80389555e+02 -1.05940322e+02 19 2.45820213e+02 -5.39198101e+02 2.51085660e+02 20 -4.45660846e+02 1.61804530e+02 3.66377712e+02 21 2.28895153e+01 -1.95777143e+02 7.45796290e+01 22 3.07710110e+02 4.08730960e+01 1.46254844e+02 23 8.77960919e+01 -5.14903467e+01 1.14255739e+02 24 2.52712680e+02 5.85023241e+01 2.70734126e+02 25 -8.41212901e+02 -1.86307546e+02 -3.82198762e+02 26 3.60091152e+02 6.38289389e+02 -1.56576608e+02 27 8.83352559e+01 -6.45945164e+02 3.23786498e+02 28 -4.77426919e+02 6.64200819e+02 6.32530057e+02 29 6.32895310e+01 2.00175077e+02 2.51970105e+02 30 2.88494787e+02 2.40921979e+02 1.59204407e+02 31 2.89952305e+02 -1.33180894e+02 2.98056499e+02 32 2.78923317e+02 2.17386003e+02 3.67528167e+02 ================================================================================ VALGRIND OUTPUT ================================================================================ ==18857== Memcheck, a memory error detector ==18857== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==18857== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==18857== Command: python runner2.py Tersoff_LAMMPS_Tersoff_PRL61_1988_C__MO_579868029681_000 ==18857== ==18857== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==18857== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==18857== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==18857== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==18857== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==18857== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==18857== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==18857== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==18857== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==18857== ==18857== HEAP SUMMARY: ==18857== in use at exit: 4,045,858 bytes in 5,783 blocks ==18857== total heap usage: 56,739 allocs, 50,956 frees, 43,768,401 bytes allocated ==18857== ==18857== LEAK SUMMARY: ==18857== definitely lost: 0 bytes in 0 blocks ==18857== indirectly lost: 0 bytes in 0 blocks ==18857== possibly lost: 162,278 bytes in 95 blocks ==18857== still reachable: 3,883,580 bytes in 5,688 blocks ==18857== suppressed: 0 bytes in 0 blocks ==18857== Rerun with --leak-check=full to see details of leaked memory ==18857== ==18857== For counts of detected and suppressed errors, rerun with: -v ==18857== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2395 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.