Youzhao Lan

Hi Vivek, As a suggestion, you can try serial ELK version (or set MPI np=1 and OMP_NUM_THREADS=1), then see what happens Best regards Youzhao Lan

Dear all, I tried to modify the first parameter of genppt subroutine from .false. to .true. for mapping the k points to the first Brillouin zone. When I ran task 125 using the elk 9.6.8 and elk 8.8.26, I met the following error: Info(nonlinopt): 22 of 27 k-points Error(findkpt): equivalent k-point not in set Info(nonlinopt): 2 of 27 k-points Requested k-point : -0.3333333333 -0.3333333333 -0.6666666667 Info(nonlinopt): 9 of 27 k-points and when using the elk 7.1.14, it works fine. elk.in file is...

Dear all, I compiled the elk-8.6.7 and got the following error: cfftifc_fftw.o: In function `cfftifc_': cfftifc_fftw.f90:(.text+0x56): undefined reference to `sfftw_plan_dft_' cfftifc_fftw.f90:(.text+0x69): undefined reference to `sfftw_execute_' cfftifc_fftw.f90:(.text+0x7c): undefined reference to `sfftw_destroy_plan_' cfftifc_fftw.o: In function `rcfftifc_': cfftifc_fftw.f90:(.text+0x271): undefined reference to `sfftw_plan_dft_c2r_' cfftifc_fftw.f90:(.text+0x285): undefined reference to `sfftw_execute_'...

try to upgrade your gfortran.

Dear Kay, Great thanks for your time. It works now. ^_^ Best regards. Lan

Dear Kay, I try the following calculations by setting: 1. maxthd1 -2 2. maxthd1 -4 3. maxthd1 -2 and with -x OMP_STACKSIZE=512M I got the same error. I notice that during the calculation RAM are occupied by <20% and that the error takes place at the end of hmldbse. Any other suggestion? Best regards. Lan

please also note that: If I run the job in a single node, the 12x12x12 kpoints, the task 185 (write hmlbse) will complete normally. The HMLBSE.OUT can be written to disk normally. Lan

Dear Kay, Thanks for your guide for building the multinodes parallel computation for ELK I build a small server based on two nodes and run a BSE calculation for GaAs. When using 12x12x12 kpoints, at the end of (hmldbse), I got the following error (see below). When using 9x9x9 kpoints, the job works fine. My environment: Elk 7.1.14 CentOS7.8, Dell server, CPU, 8cores, 32threads, RAM. 64GB, Data exchange: 1Gb/s openmpi-1.4.5, run script: mpirun -np 2 -x OMP_NUM_THREADS=32 -x OMP_PROC_BIND=false --hostfile...