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ERROR: Lapack routine DSTEQR failed Date: 2017/03/23 20:05 Name: Pui-Wai (Leo) Ma   <leo.ma@ukaea.uk> Dear Prof. Ozaki, I encountered another issue. There is an error listed below. When I was using "mpirun -np 60 openmx", there was no error. When I was using "mpirun -np 100 openmx", following error appears at the beginning of second iteration step of geometric relaxation using DIIS. I am suspecting it is an error from ELPA. ******************************************************* SCF calculation at MD = 2 ******************************************************* <MD= 2> Calculation of the overlap matrix <MD= 2> Calculation of the nonlocal matrix <MD= 2> Calculation of the VNA projector matrix ******************* MD= 2 SCF= 1 ******************* <Restart> Found restart files <Poisson> Poisson's equation using FFT... <Band> Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 ERROR: Lapack routine DSTEQR failed, info= 503, Aborting! Best regards, Leo Ma Dr. Pui-Wai (Leo) Ma Senior Scientist Culham Centre for Fusion Energy (CCFE) Abingdon, Oxfordshire OX14 3DB, UK Tel. +44 (0)1235 465194 Fax. +44 (0)1235 466435 email: leo.ma@ukaea.uk

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Re: ERROR: Lapack routine DSTEQR failed ( No.1 ) Date: 2017/03/24 01:56 Name: Pui-Wai (Leo) Ma  <leo.ma@ukaea.uk> Dear Prof. Ozaki, It seems the error disappear after recompiling the program using -O2 instead of -O3. Best regards, Leo Ma Re: ERROR: Lapack routine DSTEQR failed ( No.2 ) Date: 2017/03/26 18:27 Name: T. Ozaki Hi, I wonder that the issue is caused by an eigenvalue solver, and that another library such as ACML will resolve the issue as well as setting the compiler option to -O2. Regards, TO

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