!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ag__MO_303974873468_001 Supported species : Ag random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 244.17445770392973 Forces: 1 -8.70959580e+00 -2.18662564e+01 -2.24634252e+01 2 -1.18972177e+01 1.77000260e+01 -1.52871636e+01 3 8.75118861e+00 -3.35066101e+01 -1.72174063e+01 4 -1.49864010e+01 1.58621037e+01 1.11756718e+01 5 2.08399958e+00 -3.30595058e+01 -4.71836051e+00 6 1.74531413e+01 1.27274323e+01 -1.86539625e+01 7 1.25965169e+01 -6.28160713e+01 -5.31248974e+01 8 -2.70907090e+01 -1.64095468e+01 -7.26938494e+00 9 -2.79831708e+01 -1.56832109e+01 -4.43364492e+01 10 -7.98874948e+00 3.89968309e+01 -4.07587424e+01 11 1.28507015e+01 -2.84055992e+01 2.59614767e+01 12 -2.16579056e+01 3.47956876e+01 4.81647382e+00 13 -2.17624686e+01 -2.98195897e+01 -7.85196862e+01 14 1.61896657e+01 2.15057709e+01 -1.33653415e+01 15 7.23319361e+01 -9.72074941e+00 2.71071735e+01 16 9.58445549e+00 4.92166825e+01 3.21255065e+01 17 -3.09558265e+01 -1.58081275e+01 -1.04894988e+01 18 8.34243372e+00 3.12571711e+01 1.75715604e+01 19 9.72001070e+00 -2.82132154e+01 1.31909809e+01 20 -1.19558589e+01 1.93554867e+01 1.56582789e+01 21 -2.48601067e+01 -2.16828313e+01 1.66869800e+01 22 4.06248371e+01 5.69918035e+01 3.79873714e+01 23 9.88967427e+00 -6.21044547e+00 2.29526824e+01 24 7.18212485e+00 1.49744244e+01 1.04101317e+01 25 -1.86674872e+01 -1.72121230e+01 1.92826010e+01 26 -1.28324442e+01 3.52447951e+01 -2.22232326e+01 27 3.42061255e+01 -7.64103234e+01 1.94804705e+01 28 -6.44524104e+01 5.58305269e+01 9.13564252e+00 29 -1.93343180e+01 -2.05847226e+01 9.40706210e+00 30 1.60317606e+01 2.98379836e+01 -6.10299210e+00 31 3.00424659e+01 -2.68967648e+01 3.01976264e+01 32 1.72536318e+01 3.00089678e+01 3.13828529e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 244.17445770392973 Forces: 1 -8.70959580e+00 -2.18662564e+01 -2.24634252e+01 2 -1.18972177e+01 1.77000260e+01 -1.52871636e+01 3 8.75118861e+00 -3.35066101e+01 -1.72174063e+01 4 -1.49864010e+01 1.58621037e+01 1.11756718e+01 5 2.08399958e+00 -3.30595058e+01 -4.71836051e+00 6 1.74531413e+01 1.27274323e+01 -1.86539625e+01 7 1.25965169e+01 -6.28160713e+01 -5.31248974e+01 8 -2.70907090e+01 -1.64095468e+01 -7.26938494e+00 9 -2.79831708e+01 -1.56832109e+01 -4.43364492e+01 10 -7.98874948e+00 3.89968309e+01 -4.07587424e+01 11 1.28507015e+01 -2.84055992e+01 2.59614767e+01 12 -2.16579056e+01 3.47956876e+01 4.81647382e+00 13 -2.17624686e+01 -2.98195897e+01 -7.85196862e+01 14 1.61896657e+01 2.15057709e+01 -1.33653415e+01 15 7.23319361e+01 -9.72074941e+00 2.71071735e+01 16 9.58445549e+00 4.92166825e+01 3.21255065e+01 17 -3.09558265e+01 -1.58081275e+01 -1.04894988e+01 18 8.34243372e+00 3.12571711e+01 1.75715604e+01 19 9.72001070e+00 -2.82132154e+01 1.31909809e+01 20 -1.19558589e+01 1.93554867e+01 1.56582789e+01 21 -2.48601067e+01 -2.16828313e+01 1.66869800e+01 22 4.06248371e+01 5.69918035e+01 3.79873714e+01 23 9.88967427e+00 -6.21044547e+00 2.29526824e+01 24 7.18212485e+00 1.49744244e+01 1.04101317e+01 25 -1.86674872e+01 -1.72121230e+01 1.92826010e+01 26 -1.28324442e+01 3.52447951e+01 -2.22232326e+01 27 3.42061255e+01 -7.64103234e+01 1.94804705e+01 28 -6.44524104e+01 5.58305269e+01 9.13564252e+00 29 -1.93343180e+01 -2.05847226e+01 9.40706210e+00 30 1.60317606e+01 2.98379836e+01 -6.10299210e+00 31 3.00424659e+01 -2.68967648e+01 3.01976264e+01 32 1.72536318e+01 3.00089678e+01 3.13828529e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==202033== Memcheck, a memory error detector ==202033== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==202033== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==202033== Command: python runner2.py EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ag__MO_303974873468_001 ==202033== ==204083== Warning: invalid file descriptor 1024 in syscall close() ==204083== Warning: invalid file descriptor 1025 in syscall close() ==204083== Warning: invalid file descriptor 1026 in syscall close() ==204083== Warning: invalid file descriptor 1027 in syscall close() ==204083== Use --log-fd= to select an alternative log fd. ==204083== Warning: invalid file descriptor 1028 in syscall close() ==204083== Warning: invalid file descriptor 1029 in syscall close() ==202033== ==202033== HEAP SUMMARY: ==202033== in use at exit: 2,257,559 bytes in 1,700 blocks ==202033== total heap usage: 43,578 allocs, 41,878 frees, 59,369,122 bytes allocated ==202033== ==202033== LEAK SUMMARY: ==202033== definitely lost: 0 bytes in 0 blocks ==202033== indirectly lost: 0 bytes in 0 blocks ==202033== possibly lost: 180,827 bytes in 103 blocks ==202033== still reachable: 2,076,700 bytes in 1,596 blocks ==202033== of which reachable via heuristic: ==202033== stdstring : 38 bytes in 1 blocks ==202033== suppressed: 32 bytes in 1 blocks ==202033== Rerun with --leak-check=full to see details of leaked memory ==202033== ==202033== For lists of detected and suppressed errors, rerun with: -s ==202033== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 7862 from 588) ================================================================================ 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.