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guodonglin至尊木虫 (职业作家)
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[求助]
VASP计算，报错，forrtl: error (69): process interrupted (SIGINT)已有4人参与
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在计算过程中，内存充足，每当电子步要结束时，就报错，贴出计算屏幕输出，望大家指教，谢谢 [root@localhost As]# mpirun -np 16 vasp52 running on 16 nodes distr: one band on 16 nodes, 1 groups vasp.5.2.12 11Nov11 complex POSCAR found : 1 types and 50 ions ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend that you set | | NPAR = approx SQRT( number of cores) | | This will greatly improve the performance of VASP for DFT. | | The default NPAR=number of cores might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Unfortunately you need to use the default for hybrid, GW and RPA | | calculations. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: At the moment your POTCAR file does not contain real space | | projectors, and has to be modified, BUT if you | | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.115645169860E+05 0.11565E+05 -0.33976E+05134058 0.518E+03 DAV: 2 0.268763330217E+04 -0.88769E+04 -0.86008E+04134080 0.111E+03 DAV: 3 0.188449956037E+03 -0.24992E+04 -0.23930E+04173320 0.242E+02 DAV: 4 -0.211012023055E+03 -0.39946E+03 -0.39328E+03155416 0.111E+02 DAV: 5 -0.234540486056E+03 -0.23528E+02 -0.23194E+02151696 0.353E+01 0.202E+01 DAV: 6 -0.234557814899E+03 -0.17329E-01 -0.10355E+01176432 0.826E+00 0.114E+01 DAV: 7 -0.233961266858E+03 0.59655E+00 -0.15873E+00157640 0.270E+00 0.860E-01 DAV: 8 -0.233978453096E+03 -0.17186E-01 -0.22907E-01151212 0.174E+00 0.510E-01 DAV: 9 -0.233975811508E+03 0.26416E-02 -0.33643E-02184736 0.414E-01 0.868E-02 DAV: 10 -0.233975748761E+03 0.62747E-04 -0.43118E-03158744 0.185E-01 0.779E-02 DAV: 11 -0.233977684962E+03 -0.19362E-02 -0.87540E-04176920 0.544E-02 0.361E-02 DAV: 12 -0.233980075308E+03 -0.23903E-02 -0.91871E-04140498 0.425E-02 0.402E-02 DAV: 13 -0.233981791506E+03 -0.17162E-02 -0.46917E-04127710 0.523E-02 0.144E-02 DAV: 14 -0.233982486590E+03 -0.69508E-03 -0.27834E-04131410 0.285E-02 0.147E-02 DAV: 15 -0.233983290780E+03 -0.80419E-03 -0.10612E-04128616 0.191E-02 0.109E-02 DAV: 16 -0.233983549570E+03 -0.25879E-03 -0.53360E-05100916 0.161E-02 0.729E-03 DAV: 17 -0.233984100799E+03 -0.55123E-03 -0.40896E-05 84852 0.730E-03 0.454E-03 DAV: 18 -0.233984253998E+03 -0.15320E-03 -0.16511E-05 96648 0.643E-03 0.447E-03 DAV: 19 -0.233984307394E+03 -0.53396E-04 -0.47035E-06 87680 0.189E-03 0.808E-04 DAV: 20 -0.233984324327E+03 -0.16933E-04 -0.18609E-06 85858 0.169E-03 0.169E-03 DAV: 21 -0.233984326479E+03 -0.21523E-05 -0.33196E-07 77784 0.134E-03 0.617E-04 DAV: 22 -0.233984327345E+03 -0.86566E-06 -0.31470E-07 72356 0.956E-04 forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002B909370E100 Unknown Unknown Unknown vasp52 000000000053387E Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002B9094BB7B15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002AD0EF078100 Unknown Unknown Unknown vasp52 0000000000533884 Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002AD0F0521B15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002AFF7222B100 Unknown Unknown Unknown vasp52 000000000053387E Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002AFF736D4B15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002ADA3127D100 Unknown Unknown Unknown vasp52 000000000053387E Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002ADA32726B15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002B64C1E44100 Unknown Unknown Unknown vasp52 000000000053388B Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002B64C32EDB15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002B15D1CA7100 Unknown Unknown Unknown vasp52 000000000053387E Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002B15D3150B15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002B0E89C27100 Unknown Unknown Unknown vasp52 000000000053387E Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002B0E8B0D0B15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002AFAE6233100 Unknown Unknown Unknown vasp52 000000000053387E Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002AFAE76DCB15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002ACB9D2D7100 Unknown Unknown Unknown vasp52 000000000053387E Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002ACB9E780B15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002AD2EDEC6100 Unknown Unknown Unknown vasp52 000000000053387E Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002AD2EF36FB15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002B37ABECA100 Unknown Unknown Unknown vasp52 000000000053387E Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002B37AD373B15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002AD265BEB100 Unknown Unknown Unknown vasp52 000000000053387E Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002AD267094B15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002B3E853E8100 Unknown Unknown Unknown vasp52 000000000053387E Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002B3E86891B15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002B54E4ADF100 Unknown Unknown Unknown vasp52 000000000053387E Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002B54E5F88B15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp52 0000000000FD4665 Unknown Unknown Unknown vasp52 0000000000FD2287 Unknown Unknown Unknown vasp52 0000000000F6A1F4 Unknown Unknown Unknown vasp52 0000000000F6A006 Unknown Unknown Unknown vasp52 0000000000F0C156 Unknown Unknown Unknown vasp52 0000000000F124BE Unknown Unknown Unknown libpthread.so.0 00002AF4EC69A100 Unknown Unknown Unknown vasp52 000000000053387E Unknown Unknown Unknown vasp52 000000000042BE9C Unknown Unknown Unknown vasp52 000000000040511E Unknown Unknown Unknown libc.so.6 00002AF4EDB43B15 Unknown Unknown Unknown vasp52 0000000000405029 Unknown Unknown Unknown =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 4612 RUNNING AT localhost.localdomain = EXIT CODE: 9 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== [root@localhost As]# |
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12楼2018-06-14 07:57:56