!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : TIDP_RajanWarnerCurtin_2016B_User01__MO_217710069583_001 Supported species : user01 random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = user01 (Configuration in file "config-F-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2003.3619414564878 Forces: 1 -2.75198327e+02 -1.14518476e+03 -1.39755425e+03 2 -2.83529309e+03 8.03736151e+02 -3.54465777e+02 3 1.24757331e+02 -1.65058381e+02 7.23956936e+01 4 1.61527337e+02 1.30462713e+03 1.32386777e+03 5 2.83658659e+03 -7.95034041e+02 3.57979782e+02 6 -5.28159943e+00 -6.87492360e-01 6.16022655e+00 7 1.58689945e+02 8.74994431e+02 -2.87081585e+03 8 -4.45791904e+02 -1.48962701e+03 8.69996903e+01 9 -1.51501245e+03 -6.83575415e+02 -3.68536876e+02 10 1.46740635e+03 7.52094607e+02 2.75877658e+02 11 3.72472925e+01 -6.78875289e+01 7.59903917e+01 12 5.01544986e+00 -3.22281878e+00 2.03079466e+00 13 -1.83721234e+03 -1.03528549e+03 -8.50935380e+02 14 1.16410236e+03 1.15885413e+03 -4.25799594e+02 15 1.29173624e+03 1.22570308e+03 9.44933537e+02 16 -1.71760727e+02 1.09650697e+02 2.30751626e+02 17 -5.27035485e+02 -3.39948018e+02 1.60851426e+02 18 5.23725323e+02 3.47389720e+02 -1.59730654e+02 19 3.28519762e+03 -1.87550730e+03 7.90958343e+02 20 -3.28370936e+03 1.87944196e+03 -7.90394382e+02 21 -6.23253787e+02 -1.22050137e+03 2.42114863e+03 22 4.33957985e+02 3.36319887e+02 3.55150119e+02 23 2.32048074e+01 1.40383675e+01 8.81893346e+01 24 -1.46787286e-02 -4.00519499e+00 -8.51901175e-01 25 1.20470334e+00 1.30105655e+00 -5.78310549e+00 26 -2.69662794e+02 1.87734024e+02 -1.29833169e+02 27 2.21061618e+03 -1.79352459e+03 -3.68112533e+02 28 -2.23488221e+03 1.76315811e+03 3.95409886e+02 29 -5.75558740e+02 -3.07003948e+03 -7.17882306e+03 30 4.61298042e+02 6.74437109e+02 -7.96802693e+02 31 4.28602264e+02 -5.21847768e+02 6.76929016e+02 32 -1.52083467e+01 2.77745619e+03 7.43281530e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = user01 (Configuration in file "config-T-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2003.3619414564878 Forces: 1 -2.75198327e+02 -1.14518476e+03 -1.39755425e+03 2 -2.83529309e+03 8.03736151e+02 -3.54465777e+02 3 1.24757331e+02 -1.65058381e+02 7.23956936e+01 4 1.61527337e+02 1.30462713e+03 1.32386777e+03 5 2.83658659e+03 -7.95034041e+02 3.57979782e+02 6 -5.28159943e+00 -6.87492360e-01 6.16022655e+00 7 1.58689945e+02 8.74994431e+02 -2.87081585e+03 8 -4.45791904e+02 -1.48962701e+03 8.69996903e+01 9 -1.51501245e+03 -6.83575415e+02 -3.68536876e+02 10 1.46740635e+03 7.52094607e+02 2.75877658e+02 11 3.72472925e+01 -6.78875289e+01 7.59903917e+01 12 5.01544986e+00 -3.22281878e+00 2.03079466e+00 13 -1.83721234e+03 -1.03528549e+03 -8.50935380e+02 14 1.16410236e+03 1.15885413e+03 -4.25799594e+02 15 1.29173624e+03 1.22570308e+03 9.44933537e+02 16 -1.71760727e+02 1.09650697e+02 2.30751626e+02 17 -5.27035485e+02 -3.39948018e+02 1.60851426e+02 18 5.23725323e+02 3.47389720e+02 -1.59730654e+02 19 3.28519762e+03 -1.87550730e+03 7.90958343e+02 20 -3.28370936e+03 1.87944196e+03 -7.90394382e+02 21 -6.23253787e+02 -1.22050137e+03 2.42114863e+03 22 4.33957985e+02 3.36319887e+02 3.55150119e+02 23 2.32048074e+01 1.40383675e+01 8.81893346e+01 24 -1.46787286e-02 -4.00519499e+00 -8.51901175e-01 25 1.20470334e+00 1.30105655e+00 -5.78310549e+00 26 -2.69662794e+02 1.87734024e+02 -1.29833169e+02 27 2.21061618e+03 -1.79352459e+03 -3.68112533e+02 28 -2.23488221e+03 1.76315811e+03 3.95409886e+02 29 -5.75558740e+02 -3.07003948e+03 -7.17882306e+03 30 4.61298042e+02 6.74437109e+02 -7.96802693e+02 31 4.28602264e+02 -5.21847768e+02 6.76929016e+02 32 -1.52083467e+01 2.77745619e+03 7.43281530e+03 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1819519== Memcheck, a memory error detector ==1819519== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1819519== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==1819519== Command: python runner2.py TIDP_RajanWarnerCurtin_2016B_User01__MO_217710069583_001 ==1819519== ==1820806== Warning: invalid file descriptor 1024 in syscall close() ==1820806== Warning: invalid file descriptor 1025 in syscall close() ==1820806== Warning: invalid file descriptor 1026 in syscall close() ==1820806== Warning: invalid file descriptor 1027 in syscall close() ==1820806== Use --log-fd= to select an alternative log fd. ==1820806== Warning: invalid file descriptor 1028 in syscall close() ==1820806== Warning: invalid file descriptor 1029 in syscall close() ==1819519== ==1819519== HEAP SUMMARY: ==1819519== in use at exit: 2,257,591 bytes in 1,700 blocks ==1819519== total heap usage: 47,183 allocs, 45,483 frees, 58,133,562 bytes allocated ==1819519== ==1819519== LEAK SUMMARY: ==1819519== definitely lost: 0 bytes in 0 blocks ==1819519== indirectly lost: 0 bytes in 0 blocks ==1819519== possibly lost: 180,827 bytes in 103 blocks ==1819519== still reachable: 2,076,732 bytes in 1,596 blocks ==1819519== of which reachable via heuristic: ==1819519== stdstring : 38 bytes in 1 blocks ==1819519== suppressed: 32 bytes in 1 blocks ==1819519== Rerun with --leak-check=full to see details of leaked memory ==1819519== ==1819519== For lists of detected and suppressed errors, rerun with: -s ==1819519== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 7810 from 558) ================================================================================ 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.