!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Dynamo_Ackland_1992_Ti__MO_748534961139_005 Supported species : Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 37.94109816385576 Forces: 1 -4.91913681e+00 -8.16013067e+00 -7.36781590e+00 2 -2.16866931e+00 3.02843125e+00 -1.02323331e+01 3 3.00606066e+00 -9.72994981e+00 -1.24730593e+00 4 -9.56059144e+00 2.89299513e+00 2.49343280e+00 5 1.80481425e-01 -1.20318573e+01 -6.21790922e+00 6 8.27975610e+00 1.29377283e+00 -9.54122298e+00 7 7.75523088e+00 -1.28944087e+01 -4.97218449e+00 8 -5.80477855e+00 -5.16086836e+00 2.34023664e+00 9 -6.17915742e+00 -6.22884669e+00 -1.34648422e+01 10 5.16350625e+00 1.22267623e+01 -1.01923672e+01 11 1.24601291e-01 -7.01838563e+00 -1.23618974e+00 12 -1.29507829e+01 1.16889021e+01 3.95612470e+00 13 -2.83945086e+00 -2.29270653e+00 -2.04321349e+01 14 7.20895786e+00 8.26750469e+00 -7.03977845e+00 15 1.95003591e+01 -3.34225683e+00 -6.93093441e-01 16 -1.52165169e+00 1.93447663e+01 1.97752754e+00 17 -1.33416194e+01 -8.21326988e+00 -2.89681489e+00 18 4.84138288e+00 5.17148778e+00 -1.10491774e+00 19 4.59999358e+00 -1.04811258e+01 9.11624200e+00 20 -8.02119896e+00 5.50057374e+00 9.04321475e+00 21 -5.77121098e+00 -9.17370315e+00 3.19269004e+00 22 1.36163805e+01 6.37011963e+00 4.91533851e+00 23 4.46855769e+00 -2.66278747e+00 7.47513979e+00 24 5.67207452e-01 -2.53003783e+00 7.41237927e+00 25 -1.50918142e+01 -1.80140953e+00 5.73603739e+00 26 -3.43752381e-01 1.52614259e+01 -2.88396370e+00 27 -5.05750032e-01 -9.53783881e+00 9.58661947e+00 28 -1.20935385e+01 7.89534465e+00 5.36916163e+00 29 -4.09961473e+00 -6.84211731e+00 4.04252333e+00 30 1.06539649e+01 1.21920449e+01 5.03659659e-01 31 1.17936784e+01 -3.93793743e+00 1.14999997e+01 32 3.45259914e+00 1.09055065e+01 1.08625466e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 37.94109816385576 Forces: 1 -4.91913681e+00 -8.16013067e+00 -7.36781590e+00 2 -2.16866931e+00 3.02843125e+00 -1.02323331e+01 3 3.00606066e+00 -9.72994981e+00 -1.24730593e+00 4 -9.56059144e+00 2.89299513e+00 2.49343280e+00 5 1.80481425e-01 -1.20318573e+01 -6.21790922e+00 6 8.27975610e+00 1.29377283e+00 -9.54122298e+00 7 7.75523088e+00 -1.28944087e+01 -4.97218449e+00 8 -5.80477855e+00 -5.16086836e+00 2.34023664e+00 9 -6.17915742e+00 -6.22884669e+00 -1.34648422e+01 10 5.16350625e+00 1.22267623e+01 -1.01923672e+01 11 1.24601291e-01 -7.01838563e+00 -1.23618974e+00 12 -1.29507829e+01 1.16889021e+01 3.95612470e+00 13 -2.83945086e+00 -2.29270653e+00 -2.04321349e+01 14 7.20895786e+00 8.26750469e+00 -7.03977845e+00 15 1.95003591e+01 -3.34225683e+00 -6.93093441e-01 16 -1.52165169e+00 1.93447663e+01 1.97752754e+00 17 -1.33416194e+01 -8.21326988e+00 -2.89681489e+00 18 4.84138288e+00 5.17148778e+00 -1.10491774e+00 19 4.59999358e+00 -1.04811258e+01 9.11624200e+00 20 -8.02119896e+00 5.50057374e+00 9.04321475e+00 21 -5.77121098e+00 -9.17370315e+00 3.19269004e+00 22 1.36163805e+01 6.37011963e+00 4.91533851e+00 23 4.46855769e+00 -2.66278747e+00 7.47513979e+00 24 5.67207452e-01 -2.53003783e+00 7.41237927e+00 25 -1.50918142e+01 -1.80140953e+00 5.73603739e+00 26 -3.43752381e-01 1.52614259e+01 -2.88396370e+00 27 -5.05750032e-01 -9.53783881e+00 9.58661947e+00 28 -1.20935385e+01 7.89534465e+00 5.36916163e+00 29 -4.09961473e+00 -6.84211731e+00 4.04252333e+00 30 1.06539649e+01 1.21920449e+01 5.03659659e-01 31 1.17936784e+01 -3.93793743e+00 1.14999997e+01 32 3.45259914e+00 1.09055065e+01 1.08625466e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==11172== Memcheck, a memory error detector ==11172== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==11172== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==11172== Command: python runner2.py EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005 ==11172== ==12855== Warning: invalid file descriptor 1048564 in syscall close() ==12855== Warning: invalid file descriptor 1048565 in syscall close() ==12855== Warning: invalid file descriptor 1048566 in syscall close() ==12855== Warning: invalid file descriptor 1048567 in syscall close() ==12855== Use --log-fd= to select an alternative log fd. ==12855== Warning: invalid file descriptor 1048568 in syscall close() ==12855== Warning: invalid file descriptor 1048569 in syscall close() ==12861== Warning: invalid file descriptor 1048564 in syscall close() ==12861== Warning: invalid file descriptor 1048565 in syscall close() ==12861== Warning: invalid file descriptor 1048566 in syscall close() ==12861== Warning: invalid file descriptor 1048567 in syscall close() ==12861== Use --log-fd= to select an alternative log fd. ==12861== Warning: invalid file descriptor 1048568 in syscall close() ==12861== Warning: invalid file descriptor 1048569 in syscall close() ==13026== Warning: invalid file descriptor 1048564 in syscall close() ==13026== Warning: invalid file descriptor 1048565 in syscall close() ==13026== Warning: invalid file descriptor 1048566 in syscall close() ==13026== Warning: invalid file descriptor 1048567 in syscall close() ==13026== Use --log-fd= to select an alternative log fd. ==13026== Warning: invalid file descriptor 1048568 in syscall close() ==13026== Warning: invalid file descriptor 1048569 in syscall close() ==13031== Warning: invalid file descriptor 1048564 in syscall close() ==13031== Warning: invalid file descriptor 1048565 in syscall close() ==13031== Warning: invalid file descriptor 1048566 in syscall close() ==13031== Warning: invalid file descriptor 1048567 in syscall close() ==13031== Use --log-fd= to select an alternative log fd. ==13031== Warning: invalid file descriptor 1048568 in syscall close() ==13031== Warning: invalid file descriptor 1048569 in syscall close() ==13037== Warning: invalid file descriptor 1048564 in syscall close() ==13037== Warning: invalid file descriptor 1048565 in syscall close() ==13037== Warning: invalid file descriptor 1048566 in syscall close() ==13037== Warning: invalid file descriptor 1048567 in syscall close() ==13037== Use --log-fd= to select an alternative log fd. ==13037== Warning: invalid file descriptor 1048568 in syscall close() ==13037== Warning: invalid file descriptor 1048569 in syscall close() ==13042== Warning: invalid file descriptor 1048564 in syscall close() ==13042== Warning: invalid file descriptor 1048565 in syscall close() ==13042== Warning: invalid file descriptor 1048566 in syscall close() ==13042== Warning: invalid file descriptor 1048567 in syscall close() ==13042== Use --log-fd= to select an alternative log fd. ==13042== Warning: invalid file descriptor 1048568 in syscall close() ==13042== Warning: invalid file descriptor 1048569 in syscall close() ==11172== ==11172== HEAP SUMMARY: ==11172== in use at exit: 1,718,308 bytes in 1,321 blocks ==11172== total heap usage: 31,217 allocs, 29,896 frees, 47,300,714 bytes allocated ==11172== ==11172== LEAK SUMMARY: ==11172== definitely lost: 0 bytes in 0 blocks ==11172== indirectly lost: 0 bytes in 0 blocks ==11172== possibly lost: 178,943 bytes in 97 blocks ==11172== still reachable: 1,539,365 bytes in 1,224 blocks ==11172== suppressed: 0 bytes in 0 blocks ==11172== Rerun with --leak-check=full to see details of leaked memory ==11172== ==11172== For counts of detected and suppressed errors, rerun with: -v ==11172== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 11243 from 585) ================================================================================ 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.