!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_004 Supported species : Ba random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ba (Configuration in file "config-F-Ba.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1013.391068749658 Forces: 1 -2.19838458e+01 -2.46266800e+01 -3.07752556e+01 2 -9.34413158e+00 -4.72339158e-01 -4.34070570e+01 3 9.09695802e-01 -4.25627911e+01 -2.09577347e+00 4 -3.96226401e+01 1.05593320e+01 -2.24128892e+00 5 5.68756366e+00 -3.73386395e+01 -2.60840476e+01 6 2.73945538e+01 -3.30385366e+00 -3.10048561e+01 7 2.71130518e+01 -3.69718224e+01 -2.10713634e+01 8 5.52364588e+00 -1.92022404e+01 -1.46928959e+00 9 -2.85269997e+01 -1.07517831e+01 -4.51758061e+01 10 -3.87590818e+00 4.22045533e+01 -4.18680192e+01 11 -2.15783279e+01 -4.71334796e+00 -8.37772385e+00 12 -3.99833504e+01 3.52494594e+01 7.54894504e+00 13 1.28829353e+01 -7.21723189e+00 -5.83133268e+01 14 2.78203644e+01 2.39157412e+01 -2.29092557e+01 15 5.39412567e+01 -1.76223340e+00 -5.35178631e+00 16 1.26156984e+01 5.46313908e+01 1.48559532e+00 17 -3.43524189e+01 -2.64457655e+01 2.97098344e+00 18 -7.24103848e+00 -7.75567087e+00 1.84698505e+01 19 6.97478861e+00 -3.05151859e+01 2.52163675e+01 20 -2.62186891e+01 3.16043510e+00 2.76513986e+01 21 -1.09748140e+01 -4.06068356e+01 1.56453679e+01 22 4.59241942e+01 1.18748145e+01 1.39102533e+01 23 2.23353363e+01 -1.39086527e+01 2.98807291e+01 24 7.62987169e-01 -2.98279624e+00 3.28700112e+01 25 -4.57575395e+01 1.47662878e+00 1.00462236e+00 26 -9.92907682e+00 5.10465729e+01 4.62224490e+00 27 3.34674869e+00 -1.94612485e+01 3.80519425e+01 28 -3.76392348e+01 3.82272775e+01 2.32085554e+01 29 5.86918691e+00 -3.38060351e+00 1.70606038e+01 30 3.70798674e+01 3.69494488e+01 3.59379885e+00 31 3.55679904e+01 -5.53042191e+00 3.58142957e+01 32 5.27814982e+00 3.02144890e+01 4.11392841e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ba (Configuration in file "config-T-Ba.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1013.391068749658 Forces: 1 -2.19838458e+01 -2.46266800e+01 -3.07752556e+01 2 -9.34413158e+00 -4.72339158e-01 -4.34070570e+01 3 9.09695802e-01 -4.25627911e+01 -2.09577347e+00 4 -3.96226401e+01 1.05593320e+01 -2.24128892e+00 5 5.68756366e+00 -3.73386395e+01 -2.60840476e+01 6 2.73945538e+01 -3.30385366e+00 -3.10048561e+01 7 2.71130518e+01 -3.69718224e+01 -2.10713634e+01 8 5.52364588e+00 -1.92022404e+01 -1.46928959e+00 9 -2.85269997e+01 -1.07517831e+01 -4.51758061e+01 10 -3.87590818e+00 4.22045533e+01 -4.18680192e+01 11 -2.15783279e+01 -4.71334796e+00 -8.37772385e+00 12 -3.99833504e+01 3.52494594e+01 7.54894504e+00 13 1.28829353e+01 -7.21723189e+00 -5.83133268e+01 14 2.78203644e+01 2.39157412e+01 -2.29092557e+01 15 5.39412567e+01 -1.76223340e+00 -5.35178631e+00 16 1.26156984e+01 5.46313908e+01 1.48559532e+00 17 -3.43524189e+01 -2.64457655e+01 2.97098344e+00 18 -7.24103848e+00 -7.75567087e+00 1.84698505e+01 19 6.97478861e+00 -3.05151859e+01 2.52163675e+01 20 -2.62186891e+01 3.16043510e+00 2.76513986e+01 21 -1.09748140e+01 -4.06068356e+01 1.56453679e+01 22 4.59241942e+01 1.18748145e+01 1.39102533e+01 23 2.23353363e+01 -1.39086527e+01 2.98807291e+01 24 7.62987169e-01 -2.98279624e+00 3.28700112e+01 25 -4.57575395e+01 1.47662878e+00 1.00462236e+00 26 -9.92907682e+00 5.10465729e+01 4.62224490e+00 27 3.34674869e+00 -1.94612485e+01 3.80519425e+01 28 -3.76392348e+01 3.82272775e+01 2.32085554e+01 29 5.86918691e+00 -3.38060351e+00 1.70606038e+01 30 3.70798674e+01 3.69494488e+01 3.59379885e+00 31 3.55679904e+01 -5.53042191e+00 3.58142957e+01 32 5.27814982e+00 3.02144890e+01 4.11392841e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1863121== Memcheck, a memory error detector ==1863121== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1863121== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==1863121== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_004 ==1863121== ==1864404== Warning: invalid file descriptor 1024 in syscall close() ==1864404== Warning: invalid file descriptor 1025 in syscall close() ==1864404== Warning: invalid file descriptor 1026 in syscall close() ==1864404== Warning: invalid file descriptor 1027 in syscall close() ==1864404== Use --log-fd= to select an alternative log fd. ==1864404== Warning: invalid file descriptor 1028 in syscall close() ==1864404== Warning: invalid file descriptor 1029 in syscall close() ==1863121== ==1863121== HEAP SUMMARY: ==1863121== in use at exit: 2,257,559 bytes in 1,700 blocks ==1863121== total heap usage: 45,206 allocs, 43,506 frees, 58,552,973 bytes allocated ==1863121== ==1863121== LEAK SUMMARY: ==1863121== definitely lost: 0 bytes in 0 blocks ==1863121== indirectly lost: 0 bytes in 0 blocks ==1863121== possibly lost: 180,827 bytes in 103 blocks ==1863121== still reachable: 2,076,700 bytes in 1,596 blocks ==1863121== of which reachable via heuristic: ==1863121== stdstring : 38 bytes in 1 blocks ==1863121== suppressed: 32 bytes in 1 blocks ==1863121== Rerun with --leak-check=full to see details of leaked memory ==1863121== ==1863121== For lists of detected and suppressed errors, rerun with: -s ==1863121== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 7854 from 566) ================================================================================ 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.