!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_1959HighCutoff_Mo__MO_666830945336_004 Supported species : Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 701.389391882742 Forces: 1 -2.32141622e+01 -4.61735779e+01 -4.91491437e+01 2 -2.27885903e+01 3.35778050e+01 -4.07275389e+01 3 3.19616645e+01 -8.11271329e+01 -3.73497203e+01 4 -5.56559897e+01 3.34067155e+01 4.51350250e+00 5 -5.57310805e+00 -7.56396313e+01 -2.10323395e+01 6 4.59533113e+01 2.94919343e+01 -4.94854384e+01 7 4.27007705e+01 -1.41806358e+02 -1.04440553e+02 8 -7.06522104e+01 -5.30993193e+01 -9.35490398e+00 9 -4.72621059e+01 -3.85222701e+01 -8.22086287e+01 10 -2.31607575e+01 9.12027274e+01 -9.74681829e+01 11 -1.78402626e+01 -6.58465748e+01 1.60165065e+01 12 -5.58777786e+01 7.90406432e+01 1.06556281e+01 13 -3.42149357e+01 -6.88340709e+01 -2.00377812e+02 14 4.37546618e+01 5.41803410e+01 -3.60675767e+01 15 1.85057768e+02 -2.27283671e+01 4.82063211e+01 16 2.69823259e+01 1.51284173e+02 6.70156702e+01 17 -8.93955391e+01 -5.62196236e+01 -1.43051911e+01 18 5.27920526e+01 7.10130933e+01 4.33994293e+01 19 2.28167125e+01 -6.58311551e+01 3.58659543e+01 20 -3.33484429e+01 4.15624972e+01 4.18437848e+01 21 -5.96906714e+01 -5.69290767e+01 3.92100569e+01 22 1.02736474e+02 1.14263207e+02 7.98228038e+01 23 2.47981395e+01 -1.48774750e+01 5.48195062e+01 24 1.36801889e+01 3.10699029e+01 2.60055496e+01 25 -6.68983282e+01 -2.96995190e+01 4.53286924e+01 26 -3.03899248e+01 9.98448491e+01 -4.46916840e+01 27 5.35817159e+01 -1.56687138e+02 5.77821303e+01 28 -1.32444508e+02 1.10743130e+02 2.69899460e+01 29 -3.99407044e+01 -5.80842791e+01 4.25344261e+01 30 4.69564099e+01 7.42030568e+01 -7.32376946e+00 31 7.26103711e+01 -5.66591755e+01 7.28674645e+01 32 4.19654539e+01 7.38806686e+01 8.11051105e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 701.389391882742 Forces: 1 -2.32141622e+01 -4.61735779e+01 -4.91491437e+01 2 -2.27885903e+01 3.35778050e+01 -4.07275389e+01 3 3.19616645e+01 -8.11271329e+01 -3.73497203e+01 4 -5.56559897e+01 3.34067155e+01 4.51350250e+00 5 -5.57310805e+00 -7.56396313e+01 -2.10323395e+01 6 4.59533113e+01 2.94919343e+01 -4.94854384e+01 7 4.27007705e+01 -1.41806358e+02 -1.04440553e+02 8 -7.06522104e+01 -5.30993193e+01 -9.35490398e+00 9 -4.72621059e+01 -3.85222701e+01 -8.22086287e+01 10 -2.31607575e+01 9.12027274e+01 -9.74681829e+01 11 -1.78402626e+01 -6.58465748e+01 1.60165065e+01 12 -5.58777786e+01 7.90406432e+01 1.06556281e+01 13 -3.42149357e+01 -6.88340709e+01 -2.00377812e+02 14 4.37546618e+01 5.41803410e+01 -3.60675767e+01 15 1.85057768e+02 -2.27283671e+01 4.82063211e+01 16 2.69823259e+01 1.51284173e+02 6.70156702e+01 17 -8.93955391e+01 -5.62196236e+01 -1.43051911e+01 18 5.27920526e+01 7.10130933e+01 4.33994293e+01 19 2.28167125e+01 -6.58311551e+01 3.58659543e+01 20 -3.33484429e+01 4.15624972e+01 4.18437848e+01 21 -5.96906714e+01 -5.69290767e+01 3.92100569e+01 22 1.02736474e+02 1.14263207e+02 7.98228038e+01 23 2.47981395e+01 -1.48774750e+01 5.48195062e+01 24 1.36801889e+01 3.10699029e+01 2.60055496e+01 25 -6.68983282e+01 -2.96995190e+01 4.53286924e+01 26 -3.03899248e+01 9.98448491e+01 -4.46916840e+01 27 5.35817159e+01 -1.56687138e+02 5.77821303e+01 28 -1.32444508e+02 1.10743130e+02 2.69899460e+01 29 -3.99407044e+01 -5.80842791e+01 4.25344261e+01 30 4.69564099e+01 7.42030568e+01 -7.32376946e+00 31 7.26103711e+01 -5.66591755e+01 7.28674645e+01 32 4.19654539e+01 7.38806686e+01 8.11051105e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1863116== Memcheck, a memory error detector ==1863116== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1863116== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==1863116== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_004 ==1863116== ==1864399== Warning: invalid file descriptor 1024 in syscall close() ==1864399== Warning: invalid file descriptor 1025 in syscall close() ==1864399== Warning: invalid file descriptor 1026 in syscall close() ==1864399== Warning: invalid file descriptor 1027 in syscall close() ==1864399== Use --log-fd= to select an alternative log fd. ==1864399== Warning: invalid file descriptor 1028 in syscall close() ==1864399== Warning: invalid file descriptor 1029 in syscall close() ==1863116== ==1863116== HEAP SUMMARY: ==1863116== in use at exit: 2,257,559 bytes in 1,700 blocks ==1863116== total heap usage: 45,206 allocs, 43,506 frees, 58,553,513 bytes allocated ==1863116== ==1863116== LEAK SUMMARY: ==1863116== definitely lost: 0 bytes in 0 blocks ==1863116== indirectly lost: 0 bytes in 0 blocks ==1863116== possibly lost: 180,827 bytes in 103 blocks ==1863116== still reachable: 2,076,700 bytes in 1,596 blocks ==1863116== of which reachable via heuristic: ==1863116== stdstring : 38 bytes in 1 blocks ==1863116== suppressed: 32 bytes in 1 blocks ==1863116== Rerun with --leak-check=full to see details of leaked memory ==1863116== ==1863116== For lists of detected and suppressed errors, rerun with: -s ==1863116== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 7903 from 581) ================================================================================ 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.