Top Page > Browsing

ERROR: Lapack routine DSTEQR failed Date: 2021/04/25 10:26 Name: mani Dear OpenMX developers, I am getting an error while trying to mpirun the OpenMX3.9, following error appears at the beginning of 17 iteration step : ****************************************************************************************************** ******************* MD= 1 SCF=17 ******************* <Poisson> Poisson's equation using FFT... <Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc... <Band> Solving the eigenvalue problem... Generalized Bloch Theorem is included with q1 = 0.000000, q2 = 0.000000, q3 = 0.000000 KGrids1: -0.25000 0.25000 KGrids2: -0.25000 0.25000 KGrids3: -0.25000 0.25000 ERROR: Lapack routine DSTEQR failed, info= 523, Aborting! Abort(0) on node 20 (rank 20 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 0) - process 20 ERROR: Lapack routine DSTEQR failed, info= 523, Aborting! Abort(0) on node 19 (rank 19 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 0) - process 19 ERROR: Lapack routine DSTEQR failed, info= 523, Aborting! Abort(0) on node 5 (rank 5 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 0) - process 5 ERROR: Lapack routine DSTEQR failed, info= 523, Aborting! Abort(0) on node 14 (rank 14 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 0) - process 14 ERROR: Lapack routine DSTEQR failed, info= 523, Aborting! Abort(0) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 0) - process 6 ***************************************************************************************************** I also recompiled the program using -O2 instead of -O3, but the error was not solved. Best regards, mani

Page: [1]

Re: ERROR: Lapack routine DSTEQR failed ( No.1 ) Date: 2021/04/25 11:16 Name: mani My system is heusler alloy and DFTSCF file is: *********************************************************** *********************************************************** SCF history at MD= 1 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -190.111610206497 SCF= 2 NormRD= 5.523151030541 Uele= -190.063759620360 SCF= 3 NormRD= 5.505147127320 Uele= -185.592336869521 SCF= 4 NormRD= 1.384340195496 Uele= -185.512273092532 SCF= 5 NormRD= 1.085652988161 Uele= -187.164158538296 SCF= 6 NormRD= 4.236650662083 Uele= -187.108470868141 SCF= 7 NormRD= 1.870118058339 Uele= -187.064880142073 SCF= 8 NormRD= 1.249927588788 Uele= -187.007836110639 SCF= 9 NormRD= 1.855242469161 Uele= -186.991125827716 SCF= 10 NormRD= 0.793103797952 Uele= -186.976475210898 SCF= 11 NormRD= 0.505112534622 Uele= -186.955660027335 SCF= 12 NormRD= 0.460380536101 Uele= -186.866225487325 SCF= 13 NormRD= 1.788144819469 Uele= -186.867592215379 SCF= 14 NormRD= 0.305675765049 Uele= -186.871606890020 SCF= 15 NormRD= 0.233880920511 Uele= -186.881465188667 SCF= 16 NormRD= 14.215860521774 Uele= -188.112983024385 Re: ERROR: Lapack routine DSTEQR failed ( No.2 ) Date: 2021/04/25 12:46 Name: Naoya Yamaguchi Hi, Can you try to add `scf.lapack.dste dstevx` into your input file? The problem happens in LAPACK, so you can change the eigenvalue solver. `scf.lapack.dste dstegr` or `scf.lapack.dste dstedc` is also options. Or, you might solve it by changing libraries for LAPACK if there are any problems in the libraries. Regards, Naoya Yamaguchi Re: ERROR: Lapack routine DSTEQR failed ( No.3 ) Date: 2021/04/26 06:33 Name: mani Dear Naoya Yamaguchi, Thank you very much for your answer. I changed the eigenvalue solver by adding scf.lapack.dste (dstevx , dstegr , dstedc) to the input file but the problem was not solved. This error happens to me in non-collinear calculation! Also I use mkl libs and have no problem with other calculations. Is there another solution? Re: ERROR: Lapack routine DSTEQR failed ( No.4 ) Date: 2021/04/26 18:05 Name: Naoya Yamaguchi Dear mani, >Also I use mkl libs and have no problem with other calculations. Is it able to run without the generalized Bloch method? Regards, Naoya Yamaguchi Re: ERROR: Lapack routine DSTEQR failed ( No.5 ) Date: 2021/04/28 17:09 Name: mani Dear Naoya Yamaguchi, Thank you very much for your help. I ran the calculation without SCF.Generalized.Bloch and the problem was solved. Best regards, mani Re: ERROR: Lapack routine DSTEQR failed ( No.6 ) Date: 2021/05/03 23:10 Name: Naoya Yamaguchi I leave a comment about No. 2. `scf.lapack.dste` seems to be an old option. Regards, Naoya Yamaguchi

Page: [1]