!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cs__MO_187111446479_003 Supported species : Cs random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cs (Configuration in file "config-F-Cs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 530.3743044629775 Forces: 1 -8.85657384e+00 -8.15041272e+00 -8.92611909e+00 2 -2.73295582e+00 -3.57713287e+00 -1.52853790e+01 3 -3.18796446e+00 -1.47163773e+01 -3.20557663e+00 4 -1.47897268e+01 -1.78114778e+00 -3.29681447e+00 5 2.33382715e+00 -1.29331079e+01 -1.06249432e+01 6 1.08260513e+01 -3.41004773e+00 -1.21497007e+01 7 1.13106515e+01 -1.34619973e+01 -4.58055423e+00 8 3.23131787e+00 -5.47537571e+00 -3.86923093e+00 9 -1.03347612e+01 2.11684222e+00 -1.36956687e+01 10 -2.89430798e+00 1.36942150e+01 -1.30891268e+01 11 -6.39082911e+00 1.21295516e+00 -4.73912376e+00 12 -1.30540316e+01 1.17269138e+01 -2.67092790e+00 13 4.30652159e+00 2.33309441e+00 -1.73365578e+01 14 9.99889021e+00 9.56222044e+00 -9.00601824e+00 15 1.69672638e+01 3.02438323e+00 -3.77417632e+00 16 2.68833051e+00 1.75528005e+01 -2.49672179e+00 17 -1.25185868e+01 -1.03419364e+01 2.07726842e+00 18 -4.25460847e+00 -4.49111689e+00 3.57169542e+00 19 -1.85869858e+00 -1.26833165e+01 1.07053886e+01 20 -1.13743278e+01 -1.92231058e+00 1.10471813e+01 21 2.74244749e+00 -1.49590247e+01 4.80944374e+00 22 1.66625267e+01 -2.46244571e+00 4.13307202e+00 23 8.78638816e+00 -6.81850542e+00 9.65933222e+00 24 2.78625908e+00 -3.53557441e+00 1.54313267e+01 25 -1.52106078e+01 3.45923932e+00 3.02195958e+00 26 -3.87036270e+00 1.65921190e+01 4.11209561e+00 27 -4.45325419e+00 1.20008618e+00 1.46700483e+01 28 -1.01195949e+01 9.29620844e+00 9.04961311e+00 29 4.00001511e+00 2.67085009e+00 6.33789527e+00 30 1.31974493e+01 1.24076764e+01 3.57088075e+00 31 1.26122117e+01 2.36624879e+00 1.25723883e+01 32 3.45104056e+00 1.15039769e+01 1.39770503e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cs (Configuration in file "config-T-Cs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 530.3743044629775 Forces: 1 -8.85657384e+00 -8.15041272e+00 -8.92611909e+00 2 -2.73295582e+00 -3.57713287e+00 -1.52853790e+01 3 -3.18796446e+00 -1.47163773e+01 -3.20557663e+00 4 -1.47897268e+01 -1.78114778e+00 -3.29681447e+00 5 2.33382715e+00 -1.29331079e+01 -1.06249432e+01 6 1.08260513e+01 -3.41004773e+00 -1.21497007e+01 7 1.13106515e+01 -1.34619973e+01 -4.58055423e+00 8 3.23131787e+00 -5.47537571e+00 -3.86923093e+00 9 -1.03347612e+01 2.11684222e+00 -1.36956687e+01 10 -2.89430798e+00 1.36942150e+01 -1.30891268e+01 11 -6.39082911e+00 1.21295516e+00 -4.73912376e+00 12 -1.30540316e+01 1.17269138e+01 -2.67092790e+00 13 4.30652159e+00 2.33309441e+00 -1.73365578e+01 14 9.99889021e+00 9.56222044e+00 -9.00601824e+00 15 1.69672638e+01 3.02438323e+00 -3.77417632e+00 16 2.68833051e+00 1.75528005e+01 -2.49672179e+00 17 -1.25185868e+01 -1.03419364e+01 2.07726842e+00 18 -4.25460847e+00 -4.49111689e+00 3.57169542e+00 19 -1.85869858e+00 -1.26833165e+01 1.07053886e+01 20 -1.13743278e+01 -1.92231058e+00 1.10471813e+01 21 2.74244749e+00 -1.49590247e+01 4.80944374e+00 22 1.66625267e+01 -2.46244571e+00 4.13307202e+00 23 8.78638816e+00 -6.81850542e+00 9.65933222e+00 24 2.78625908e+00 -3.53557441e+00 1.54313267e+01 25 -1.52106078e+01 3.45923932e+00 3.02195958e+00 26 -3.87036270e+00 1.65921190e+01 4.11209561e+00 27 -4.45325419e+00 1.20008618e+00 1.46700483e+01 28 -1.01195949e+01 9.29620844e+00 9.04961311e+00 29 4.00001511e+00 2.67085009e+00 6.33789527e+00 30 1.31974493e+01 1.24076764e+01 3.57088075e+00 31 1.26122117e+01 2.36624879e+00 1.25723883e+01 32 3.45104056e+00 1.15039769e+01 1.39770503e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==45019== Memcheck, a memory error detector ==45019== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==45019== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==45019== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cs__MO_187111446479_003 ==45019== ==46340== Warning: invalid file descriptor 1048564 in syscall close() ==46340== Warning: invalid file descriptor 1048565 in syscall close() ==46340== Warning: invalid file descriptor 1048566 in syscall close() ==46340== Warning: invalid file descriptor 1048567 in syscall close() ==46340== Use --log-fd= to select an alternative log fd. ==46340== Warning: invalid file descriptor 1048568 in syscall close() ==46340== Warning: invalid file descriptor 1048569 in syscall close() ==46347== Warning: invalid file descriptor 1048564 in syscall close() ==46347== Warning: invalid file descriptor 1048565 in syscall close() ==46347== Warning: invalid file descriptor 1048566 in syscall close() ==46347== Warning: invalid file descriptor 1048567 in syscall close() ==46347== Use --log-fd= to select an alternative log fd. ==46347== Warning: invalid file descriptor 1048568 in syscall close() ==46347== Warning: invalid file descriptor 1048569 in syscall close() ==46430== Warning: invalid file descriptor 1048564 in syscall close() ==46430== Warning: invalid file descriptor 1048565 in syscall close() ==46430== Warning: invalid file descriptor 1048566 in syscall close() ==46430== Warning: invalid file descriptor 1048567 in syscall close() ==46430== Use --log-fd= to select an alternative log fd. ==46430== Warning: invalid file descriptor 1048568 in syscall close() ==46430== Warning: invalid file descriptor 1048569 in syscall close() ==46435== Warning: invalid file descriptor 1048564 in syscall close() ==46435== Warning: invalid file descriptor 1048565 in syscall close() ==46435== Warning: invalid file descriptor 1048566 in syscall close() ==46435== Warning: invalid file descriptor 1048567 in syscall close() ==46435== Use --log-fd= to select an alternative log fd. ==46435== Warning: invalid file descriptor 1048568 in syscall close() ==46435== Warning: invalid file descriptor 1048569 in syscall close() ==46442== Warning: invalid file descriptor 1048564 in syscall close() ==46442== Warning: invalid file descriptor 1048565 in syscall close() ==46442== Warning: invalid file descriptor 1048566 in syscall close() ==46442== Warning: invalid file descriptor 1048567 in syscall close() ==46442== Use --log-fd= to select an alternative log fd. ==46442== Warning: invalid file descriptor 1048568 in syscall close() ==46442== Warning: invalid file descriptor 1048569 in syscall close() ==46446== Warning: invalid file descriptor 1048564 in syscall close() ==46446== Warning: invalid file descriptor 1048565 in syscall close() ==46446== Warning: invalid file descriptor 1048566 in syscall close() ==46446== Warning: invalid file descriptor 1048567 in syscall close() ==46446== Use --log-fd= to select an alternative log fd. ==46446== Warning: invalid file descriptor 1048568 in syscall close() ==46446== Warning: invalid file descriptor 1048569 in syscall close() ==45019== ==45019== HEAP SUMMARY: ==45019== in use at exit: 1,719,948 bytes in 1,325 blocks ==45019== total heap usage: 31,670 allocs, 30,345 frees, 38,324,531 bytes allocated ==45019== ==45019== LEAK SUMMARY: ==45019== definitely lost: 0 bytes in 0 blocks ==45019== indirectly lost: 0 bytes in 0 blocks ==45019== possibly lost: 178,943 bytes in 97 blocks ==45019== still reachable: 1,541,005 bytes in 1,228 blocks ==45019== suppressed: 0 bytes in 0 blocks ==45019== Rerun with --leak-check=full to see details of leaked memory ==45019== ==45019== For counts of detected and suppressed errors, rerun with: -v ==45019== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16347 from 613) ================================================================================ 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.