!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_PRB38_1988_Si__MO_186459956893_001 Supported species : Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 239.761783944 Forces: 1 -1.22056310e+01 -2.79414078e+01 -4.18754720e+01 2 -2.03170579e+01 1.71063520e+01 -2.68580080e+01 3 1.35313683e+01 -3.70395034e+01 -1.38962378e+01 4 -1.84713375e+01 3.88189878e+01 1.40662002e+01 5 9.66813543e+00 -3.11816493e+01 -1.19326578e+01 6 2.20277770e+01 2.87754287e+00 -2.37555430e+01 7 1.44876126e+01 -6.28494172e+01 -4.13193949e+01 8 -2.63034552e+01 -3.20407974e+01 1.79462454e+00 9 -1.25873879e+01 -2.79277499e+01 -3.13072732e+01 10 -9.80017670e+00 2.64622273e+01 -3.31551105e+01 11 5.52816717e+00 -2.79408316e+01 -4.99611573e+01 12 -3.28019982e+01 3.39527660e+01 1.24673393e+01 13 -1.56079059e+01 -1.22733193e+01 -8.28720948e+01 14 2.18902625e+01 1.80037675e+01 -1.10854475e+01 15 8.74009746e+01 1.20397904e+01 1.57801870e+01 16 1.72026733e+01 6.28261569e+01 1.69207814e+01 17 -2.78015181e+01 -1.53839899e+01 1.37187928e+01 18 5.89908310e+00 1.67631623e+01 2.72642873e+01 19 9.26034084e+00 -1.75041273e+01 1.49633753e+01 20 -1.25173916e+01 9.92632085e+00 1.54005231e+01 21 -2.02134025e+01 -2.26204283e+01 1.79423190e+01 22 4.04263616e+01 4.32591625e+01 3.55472272e+01 23 7.94446549e+00 -4.66316947e+00 1.75342315e+01 24 -8.50193329e-01 -5.81093567e+00 1.86685374e+01 25 -7.39677257e+01 1.43187647e+00 3.50765320e+01 26 -1.78399917e+01 5.10895190e+01 -8.46143915e+00 27 5.46989294e+00 -5.99962902e+01 3.07550748e+01 28 -5.24134361e+01 4.01014336e+01 8.61919269e+00 29 2.24378341e+01 -2.82578609e+01 2.17860995e+01 30 2.17398400e+01 2.35363189e+01 -1.52432273e+00 31 2.83115820e+01 -1.38515302e+01 2.74385023e+01 32 2.04722386e+01 2.90876237e+01 3.22603313e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 564.925652604 Forces: 1 5.51518391e+01 -4.84339347e+01 -1.50802194e+01 2 -6.73497373e+01 2.38632571e+01 4.26191046e+01 3 6.42537367e+00 -6.36764278e-01 -9.13173442e+00 4 3.37990786e+01 6.53172761e+01 9.16611188e+00 5 2.08408305e+01 6.98419520e+00 -6.97538006e+00 6 -6.22102038e+01 7.10201580e+01 3.99416719e+01 7 -2.14140784e+01 -6.58234334e+01 -4.74627882e+01 8 -3.07348325e+01 -3.57483403e+01 6.02083298e+00 9 -3.11057108e+01 -5.79781482e+01 3.29098485e+01 10 -2.09467945e+01 -4.11108604e+00 -9.13836451e+00 11 8.94802245e+00 -3.63183621e+01 -5.35790429e+01 12 1.10125895e+01 5.26224730e+00 3.82619097e+01 13 -1.72153798e+01 -2.68451320e+01 -6.99084037e+01 14 -3.29942722e+01 1.13443549e+01 -3.61164010e+01 15 7.94952624e+01 1.21271522e+01 1.68206068e+01 16 2.24830811e+01 4.06489721e+01 2.64421963e+01 17 2.52657056e+01 -2.56884900e+01 1.96185141e+01 18 1.25642187e+01 2.61862780e+01 2.78510870e+01 19 1.17084234e+01 1.69318417e+01 7.83559519e+00 20 2.91030207e+01 6.19198153e+01 -1.42695515e+01 21 -2.17496265e+01 6.78583548e+00 2.32536727e+01 22 -9.40486890e+00 8.74705697e+01 4.59217138e+01 23 -4.74419844e+01 -7.68218838e+01 -5.93294588e+01 24 5.17222707e+01 1.48199050e+01 -5.00442632e+01 25 -6.04292160e+01 -1.29464220e+01 3.59684934e+01 26 -1.39018312e+01 1.14772851e+01 -1.19919596e+01 27 4.43023003e+01 -7.47200321e+01 -2.37490466e+01 28 -6.24414940e+01 4.26470076e+01 -1.97803649e+01 29 2.06930723e+01 -3.49159045e+01 2.18169386e+01 30 7.33572275e+00 -3.60660196e+00 7.64857365e+00 31 2.70171292e+01 -1.91523810e+01 1.91985076e+01 32 3.14720892e+01 1.89407657e+01 5.26160012e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==26626== Memcheck, a memory error detector ==26626== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==26626== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==26626== Command: python runner2.py Tersoff_LAMMPS_Tersoff_PRB38_1988_Si__MO_186459956893_001 ==26626== ==26626== ==26626== HEAP SUMMARY: ==26626== in use at exit: 4,106,923 bytes in 5,847 blocks ==26626== total heap usage: 60,961 allocs, 55,114 frees, 49,918,914 bytes allocated ==26626== ==26626== LEAK SUMMARY: ==26626== definitely lost: 0 bytes in 0 blocks ==26626== indirectly lost: 0 bytes in 0 blocks ==26626== possibly lost: 172,207 bytes in 104 blocks ==26626== still reachable: 3,934,716 bytes in 5,743 blocks ==26626== suppressed: 0 bytes in 0 blocks ==26626== Rerun with --leak-check=full to see details of leaked memory ==26626== ==26626== For counts of detected and suppressed errors, rerun with: -v ==26626== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2382 from 127) ================================================================================ 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.