!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Fe__MO_984358344196_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 = 98.8831070544 Forces: 1 -1.25263094e+01 -1.04471929e+01 -1.53414090e+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 2.12116664e+01 -1.86159188e+01 -1.47417431e+01 6 4.38508484e+00 -3.53328253e+00 -7.27994883e+00 7 1.17159727e+01 -3.89812045e+01 -3.38053223e+01 8 -1.71677643e+01 7.67928914e+00 8.13149998e-01 9 -1.80967131e+01 -9.70014243e+00 -2.59693913e+01 10 -6.43992118e+00 2.82700510e+01 -1.89813621e+01 11 3.73404216e+00 -9.91528162e+00 1.34673179e+01 12 -1.07464869e+01 1.35246564e+01 6.67206033e+00 13 9.66322764e+00 -1.47317999e+01 -2.25052073e+01 14 5.62325124e+00 5.55321504e+00 -2.96879341e+00 15 2.01099185e+01 3.48591902e+00 2.14961344e+00 16 1.67471031e+01 2.52535539e+01 -1.20498015e+00 17 -1.82820539e+01 -1.08443758e+01 2.52795608e+00 18 9.34972189e+00 1.42508223e+01 -6.86623894e+00 19 2.14472532e+00 -1.77217873e+01 1.43211378e+01 20 -9.12189351e+00 5.02736763e+00 6.54054934e+00 21 -1.12457395e+01 -1.51557373e+01 5.34907707e+00 22 2.35049043e+01 2.73303528e+01 2.60352763e+01 23 7.91706513e+00 -5.15544417e+00 6.14684764e+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 -1.36828860e+01 1.31435550e+01 2.66915596e+00 29 -4.76992439e-01 -2.37703959e+01 6.38409086e+00 30 1.10370124e+01 1.35351874e+01 -4.45287403e+00 31 1.15086925e+01 -9.31038688e+00 1.21113293e+01 32 2.58640943e+00 1.37177741e+01 1.49575730e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 56.4903302404 Forces: 1 5.10975152e+00 -1.43370256e+01 2.82790126e+00 2 -6.12336823e+00 1.33551819e+01 -1.12272775e+01 3 -6.79417217e-01 -2.51847433e+00 1.47908282e+01 4 2.26549350e+00 1.12722207e+01 1.51933753e-01 5 3.47851171e+01 1.69086329e+01 -6.01438453e+00 6 -1.03671103e+01 1.02202912e+01 1.12123308e+01 7 -6.59200363e-03 -3.63776572e+01 -3.58811420e+01 8 -1.59558357e+01 6.17822722e+00 -1.19897098e-01 9 -2.46519464e+01 -1.45984642e+01 1.06421261e+01 10 -2.72988360e+01 -3.63390849e+00 -4.45131278e+00 11 2.53555405e+00 -8.85031541e+00 1.23994653e+01 12 4.55813883e+00 3.38874845e+00 1.81702335e+01 13 1.19971832e+01 -1.95461833e+01 -6.21351018e+00 14 -1.64863333e+01 2.74863877e-01 -9.10995910e+00 15 1.39707170e+01 3.96183880e+00 1.28136170e+00 16 1.94831376e+01 1.52487386e+01 7.02047200e-01 17 6.11748780e+00 -1.81792601e+01 4.70165688e+00 18 8.52064545e+00 1.29231023e+01 -5.29839885e+00 19 2.08708813e+00 -6.12174113e+00 9.12949176e+00 20 1.87477825e+01 2.36482923e+01 -1.00887824e+01 21 -9.55819309e+00 -3.65492083e+00 6.72403991e+00 22 -6.87882454e-01 3.77290843e+01 2.95685656e+01 23 -1.65025826e+01 -1.76503847e+01 -4.74501024e+00 24 -3.36061657e+00 5.41527520e+00 -7.50646051e+00 25 -1.51060066e+01 -4.33139729e+00 7.36061606e+00 26 -1.55089152e+01 1.28828904e+01 7.29093140e+00 27 1.49907597e+01 -2.28372521e+01 -1.97055532e+01 28 -1.01986182e+01 1.21552550e+01 -8.59466399e+00 29 6.30891146e-01 -2.26908794e+01 7.43755765e+00 30 4.07904326e+00 2.80075737e+00 -7.12358652e+00 31 9.51828143e+00 -5.32471172e+00 4.44518325e+00 32 1.30951817e+01 1.22891752e+01 -1.27563315e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==23443== Memcheck, a memory error detector ==23443== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==23443== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==23443== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Fe__MO_984358344196_001 ==23443== ==23443== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==23443== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==23443== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==23443== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23443== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23443== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23443== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23443== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23443== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23443== ==23443== HEAP SUMMARY: ==23443== in use at exit: 4,038,127 bytes in 5,773 blocks ==23443== total heap usage: 81,537 allocs, 75,764 frees, 46,676,473 bytes allocated ==23443== ==23443== LEAK SUMMARY: ==23443== definitely lost: 0 bytes in 0 blocks ==23443== indirectly lost: 0 bytes in 0 blocks ==23443== possibly lost: 162,838 bytes in 96 blocks ==23443== still reachable: 3,875,289 bytes in 5,677 blocks ==23443== suppressed: 0 bytes in 0 blocks ==23443== Rerun with --leak-check=full to see details of leaked memory ==23443== ==23443== For counts of detected and suppressed errors, rerun with: -v ==23443== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2390 from 158) ================================================================================ 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.