!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 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 = 90.4672215230977 Forces: 1 -1.21649985e+01 -1.29524633e+01 -2.03060898e+01 2 -1.09074620e+01 1.08826579e+01 -1.78353808e+01 3 1.76769085e+00 -1.67522608e+01 7.67515402e+00 4 -1.33251216e+01 1.05019636e+01 6.02487224e+00 5 1.64206511e+01 -2.17273876e+01 -1.23170366e+01 6 8.09444703e+00 3.17867334e+00 -1.13443943e+01 7 1.52327114e+01 -4.70678337e+01 -4.38783846e+01 8 -1.40419150e+01 -9.84853004e+00 -8.46576913e+00 9 -1.75211894e+01 -2.22601333e+01 -4.15006313e+01 10 -8.09356006e+00 3.36959395e+01 -3.76550780e+01 11 -1.36948815e+01 -2.55490760e+01 2.00154738e+01 12 -2.30684937e+01 3.07344813e+01 2.18036360e+01 13 -5.56499905e+00 -2.83194641e+01 -7.24985625e+01 14 1.59710821e+01 2.28334862e+01 -2.21010641e+01 15 6.08953205e+01 -3.15084229e+01 1.30900282e+01 16 -3.32149826e+00 5.87429213e+01 2.45005140e+01 17 -1.79240399e+01 -1.30623391e+01 1.52811176e+00 18 9.48071370e+00 1.13322239e+01 3.00244176e+00 19 3.68986156e+00 -1.57430536e+01 1.14911600e+01 20 -9.80918814e+00 4.80874479e+00 7.41971863e+00 21 -1.93283960e+01 -1.82044086e+01 1.63040352e+01 22 3.50225469e+01 3.34380545e+01 3.74131455e+01 23 4.60592058e+00 -1.83183444e+00 8.98012014e+00 24 4.37286200e+00 7.10375057e-01 8.89213081e+00 25 -2.02848237e+01 -1.34270308e+01 -1.20440647e+01 26 -7.95713808e+00 3.37188801e+01 -1.39845299e+01 27 1.77720546e+01 -4.84138132e+01 3.24965941e+01 28 -4.67080493e+01 4.45391981e+01 1.01528710e+01 29 -1.03375925e+01 -1.57524122e+01 1.61298667e+01 30 2.17049087e+01 3.04354115e+01 2.09714810e+01 31 2.44788657e+01 -9.44569866e+00 2.01241356e+01 32 1.45437101e+01 2.23131510e+01 2.59154955e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 90.4672215230977 Forces: 1 -1.21649985e+01 -1.29524633e+01 -2.03060898e+01 2 -1.09074620e+01 1.08826579e+01 -1.78353808e+01 3 1.76769085e+00 -1.67522608e+01 7.67515402e+00 4 -1.33251216e+01 1.05019636e+01 6.02487224e+00 5 1.64206511e+01 -2.17273876e+01 -1.23170366e+01 6 8.09444703e+00 3.17867334e+00 -1.13443943e+01 7 1.52327114e+01 -4.70678337e+01 -4.38783846e+01 8 -1.40419150e+01 -9.84853004e+00 -8.46576913e+00 9 -1.75211894e+01 -2.22601333e+01 -4.15006313e+01 10 -8.09356006e+00 3.36959395e+01 -3.76550780e+01 11 -1.36948815e+01 -2.55490760e+01 2.00154738e+01 12 -2.30684937e+01 3.07344813e+01 2.18036360e+01 13 -5.56499905e+00 -2.83194641e+01 -7.24985625e+01 14 1.59710821e+01 2.28334862e+01 -2.21010641e+01 15 6.08953205e+01 -3.15084229e+01 1.30900282e+01 16 -3.32149826e+00 5.87429213e+01 2.45005140e+01 17 -1.79240399e+01 -1.30623391e+01 1.52811176e+00 18 9.48071370e+00 1.13322239e+01 3.00244176e+00 19 3.68986156e+00 -1.57430536e+01 1.14911600e+01 20 -9.80918814e+00 4.80874479e+00 7.41971863e+00 21 -1.93283960e+01 -1.82044086e+01 1.63040352e+01 22 3.50225469e+01 3.34380545e+01 3.74131455e+01 23 4.60592058e+00 -1.83183444e+00 8.98012014e+00 24 4.37286200e+00 7.10375057e-01 8.89213081e+00 25 -2.02848237e+01 -1.34270308e+01 -1.20440647e+01 26 -7.95713808e+00 3.37188801e+01 -1.39845299e+01 27 1.77720546e+01 -4.84138132e+01 3.24965941e+01 28 -4.67080493e+01 4.45391981e+01 1.01528710e+01 29 -1.03375925e+01 -1.57524122e+01 1.61298667e+01 30 2.17049087e+01 3.04354115e+01 2.09714810e+01 31 2.44788657e+01 -9.44569866e+00 2.01241356e+01 32 1.45437101e+01 2.23131510e+01 2.59154955e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==121452== Memcheck, a memory error detector ==121452== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==121452== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==121452== Command: python runner2.py Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==121452== ==122269== Warning: invalid file descriptor 255988 in syscall close() ==122269== Warning: invalid file descriptor 255989 in syscall close() ==122269== Warning: invalid file descriptor 255990 in syscall close() ==122269== Warning: invalid file descriptor 255991 in syscall close() ==122269== Use --log-fd= to select an alternative log fd. ==122269== Warning: invalid file descriptor 255992 in syscall close() ==122269== Warning: invalid file descriptor 255993 in syscall close() ==121452== ==121452== HEAP SUMMARY: ==121452== in use at exit: 2,202,999 bytes in 1,640 blocks ==121452== total heap usage: 47,995 allocs, 46,355 frees, 63,219,018 bytes allocated ==121452== ==121452== LEAK SUMMARY: ==121452== definitely lost: 0 bytes in 0 blocks ==121452== indirectly lost: 0 bytes in 0 blocks ==121452== possibly lost: 198,622 bytes in 101 blocks ==121452== still reachable: 2,004,345 bytes in 1,538 blocks ==121452== suppressed: 32 bytes in 1 blocks ==121452== Rerun with --leak-check=full to see details of leaked memory ==121452== ==121452== For lists of detected and suppressed errors, rerun with: -s ==121452== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 8998 from 545) ================================================================================ 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.