!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002 Supported species : Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 507.6587833710752 Forces: 1 -2.55227589e+01 -3.58620698e+01 -4.05992774e+01 2 -3.02578199e+01 3.99377611e+01 -4.99577495e+01 3 1.68711768e+01 -6.02212860e+01 -8.66331632e+00 4 -4.68184730e+01 2.08274094e+01 9.47510254e-01 5 4.43227045e+01 -7.24900756e+01 -2.70501121e+01 6 1.76336436e+01 1.26494976e+01 -3.13481484e+01 7 4.88992101e+01 -1.13471962e+02 -9.30846113e+01 8 -6.58877384e+01 -5.93531586e+01 -2.91221484e+01 9 -4.89987849e+01 -5.47910268e+01 -9.63226029e+01 10 -2.17414630e+01 1.24797291e+02 -1.03414332e+02 11 -6.35203097e+01 -7.52212915e+01 5.26511640e+01 12 -7.14935019e+01 7.56618507e+01 4.50314008e+01 13 7.89072157e+01 -6.92131306e+01 -1.55663805e+02 14 2.47734901e+01 2.04188394e+01 -2.10966649e+01 15 1.46589741e+02 -2.64970555e+01 -6.81154901e+01 16 3.88201457e+01 1.59699657e+02 3.97368371e+01 17 -8.91923531e+01 -5.62081142e+01 -1.20339334e+01 18 5.36270298e+01 5.89547162e+01 1.48595859e+01 19 2.39007332e+01 -6.14344294e+01 4.68656807e+01 20 -3.63397232e+01 3.56829190e+01 4.62155290e+01 21 -5.83100481e+01 -6.34558306e+01 2.39955299e+01 22 9.96443890e+01 6.70009067e+01 7.80945199e+01 23 3.16290571e+01 -1.84168884e+01 3.70764247e+01 24 -1.54269445e-01 3.28952622e+01 3.16560594e+01 25 -7.84874864e+01 -1.77900844e+01 -8.04232573e-01 26 -3.20109000e+01 1.09389115e+02 -4.14787654e+01 27 2.43053407e+01 -1.24233826e+02 7.22439321e+01 28 -9.53537879e+01 8.19213439e+01 3.84451827e+01 29 -6.41540381e+01 -6.57115809e+01 7.58254186e+01 30 6.22019345e+01 1.02817281e+02 2.69453516e+01 31 7.43858238e+01 -4.31267061e+01 6.62113515e+01 32 4.17318201e+01 7.48446647e+01 8.19537119e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 507.6587833710752 Forces: 1 -2.55227589e+01 -3.58620698e+01 -4.05992774e+01 2 -3.02578199e+01 3.99377611e+01 -4.99577495e+01 3 1.68711768e+01 -6.02212860e+01 -8.66331632e+00 4 -4.68184730e+01 2.08274094e+01 9.47510254e-01 5 4.43227045e+01 -7.24900756e+01 -2.70501121e+01 6 1.76336436e+01 1.26494976e+01 -3.13481484e+01 7 4.88992101e+01 -1.13471962e+02 -9.30846113e+01 8 -6.58877384e+01 -5.93531586e+01 -2.91221484e+01 9 -4.89987849e+01 -5.47910268e+01 -9.63226029e+01 10 -2.17414630e+01 1.24797291e+02 -1.03414332e+02 11 -6.35203097e+01 -7.52212915e+01 5.26511640e+01 12 -7.14935019e+01 7.56618507e+01 4.50314008e+01 13 7.89072157e+01 -6.92131306e+01 -1.55663805e+02 14 2.47734901e+01 2.04188394e+01 -2.10966649e+01 15 1.46589741e+02 -2.64970555e+01 -6.81154901e+01 16 3.88201457e+01 1.59699657e+02 3.97368371e+01 17 -8.91923531e+01 -5.62081142e+01 -1.20339334e+01 18 5.36270298e+01 5.89547162e+01 1.48595859e+01 19 2.39007332e+01 -6.14344294e+01 4.68656807e+01 20 -3.63397232e+01 3.56829190e+01 4.62155290e+01 21 -5.83100481e+01 -6.34558306e+01 2.39955299e+01 22 9.96443890e+01 6.70009067e+01 7.80945199e+01 23 3.16290571e+01 -1.84168884e+01 3.70764247e+01 24 -1.54269445e-01 3.28952622e+01 3.16560594e+01 25 -7.84874864e+01 -1.77900844e+01 -8.04232573e-01 26 -3.20109000e+01 1.09389115e+02 -4.14787654e+01 27 2.43053407e+01 -1.24233826e+02 7.22439321e+01 28 -9.53537879e+01 8.19213439e+01 3.84451827e+01 29 -6.41540381e+01 -6.57115809e+01 7.58254186e+01 30 6.22019345e+01 1.02817281e+02 2.69453516e+01 31 7.43858238e+01 -4.31267061e+01 6.62113515e+01 32 4.17318201e+01 7.48446647e+01 8.19537119e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==7354== Memcheck, a memory error detector ==7354== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==7354== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==7354== Command: python runner2.py EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002 ==7354== ==8536== Warning: invalid file descriptor 1048564 in syscall close() ==8536== Warning: invalid file descriptor 1048565 in syscall close() ==8536== Warning: invalid file descriptor 1048566 in syscall close() ==8536== Warning: invalid file descriptor 1048567 in syscall close() ==8536== Use --log-fd= to select an alternative log fd. ==8536== Warning: invalid file descriptor 1048568 in syscall close() ==8536== Warning: invalid file descriptor 1048569 in syscall close() ==8537== Warning: invalid file descriptor 1048564 in syscall close() ==8537== Warning: invalid file descriptor 1048565 in syscall close() ==8537== Warning: invalid file descriptor 1048566 in syscall close() ==8537== Warning: invalid file descriptor 1048567 in syscall close() ==8537== Use --log-fd= to select an alternative log fd. ==8537== Warning: invalid file descriptor 1048568 in syscall close() ==8537== Warning: invalid file descriptor 1048569 in syscall close() Potential info: Mo potential Atomic number: 42 ==8564== Warning: invalid file descriptor 1048564 in syscall close() ==8564== Warning: invalid file descriptor 1048565 in syscall close() ==8564== Warning: invalid file descriptor 1048566 in syscall close() ==8564== Warning: invalid file descriptor 1048567 in syscall close() ==8564== Use --log-fd= to select an alternative log fd. ==8564== Warning: invalid file descriptor 1048568 in syscall close() ==8564== Warning: invalid file descriptor 1048569 in syscall close() ==8566== Warning: invalid file descriptor 1048564 in syscall close() ==8566== Warning: invalid file descriptor 1048565 in syscall close() ==8566== Warning: invalid file descriptor 1048566 in syscall close() ==8566== Warning: invalid file descriptor 1048567 in syscall close() ==8566== Use --log-fd= to select an alternative log fd. ==8566== Warning: invalid file descriptor 1048568 in syscall close() ==8566== Warning: invalid file descriptor 1048569 in syscall close() ==8567== Warning: invalid file descriptor 1048564 in syscall close() ==8567== Warning: invalid file descriptor 1048565 in syscall close() ==8567== Warning: invalid file descriptor 1048566 in syscall close() ==8567== Warning: invalid file descriptor 1048567 in syscall close() ==8567== Use --log-fd= to select an alternative log fd. ==8567== Warning: invalid file descriptor 1048568 in syscall close() ==8567== Warning: invalid file descriptor 1048569 in syscall close() ==8569== Warning: invalid file descriptor 1048564 in syscall close() ==8569== Warning: invalid file descriptor 1048565 in syscall close() ==8569== Warning: invalid file descriptor 1048566 in syscall close() ==8569== Warning: invalid file descriptor 1048567 in syscall close() ==8569== Use --log-fd= to select an alternative log fd. ==8569== Warning: invalid file descriptor 1048568 in syscall close() ==8569== Warning: invalid file descriptor 1048569 in syscall close() Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42 ==7354== ==7354== HEAP SUMMARY: ==7354== in use at exit: 1,718,308 bytes in 1,321 blocks ==7354== total heap usage: 31,143 allocs, 29,822 frees, 38,170,714 bytes allocated ==7354== ==7354== LEAK SUMMARY: ==7354== definitely lost: 0 bytes in 0 blocks ==7354== indirectly lost: 0 bytes in 0 blocks ==7354== possibly lost: 178,943 bytes in 97 blocks ==7354== still reachable: 1,539,365 bytes in 1,224 blocks ==7354== suppressed: 0 bytes in 0 blocks ==7354== Rerun with --leak-check=full to see details of leaked memory ==7354== ==7354== For counts of detected and suppressed errors, rerun with: -v ==7354== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16373 from 616) ================================================================================ 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.