BS roles in BSE

[Zafer Kandemir]

Dear Developers,

I am calculating BSE for a metallic system.
My slurm and input files are like this below:

Code: Select all

#SBATCH -N 8 
#SBATCH --ntasks=56
#SBATCH --cpus-per-task=16
#SBATCH --time=03-00:00:00
#SBATCH --output=slurm-%j.out
#SBATCH --error=slurm-%j.err

Code: Select all

PAR_def_mode= "balanced"         # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload"/"KQmemory")
DIP_CPU= "1.14.4"                      # [PARALLEL] CPUs for each role
DIP_ROLEs= "k.c.v"                    # [PARALLEL] CPUs roles (k,c,v) 
DIP_Threads=0                    # [OPENMP/X] Number of threads for dipoles
X_and_IO_CPU= "1.1.1.14.4"                 # [PARALLEL] CPUs for each role
X_and_IO_ROLEs= "q.g.k.c.v"               # [PARALLEL] CPUs roles (q,g,k,c,v)
X_and_IO_nCPU_LinAlg_INV=-1      # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
X_Threads=0                      # [OPENMP/X] Number of threads for response functions
BS_CPU= "7.8.1"                       # [PARALLEL] CPUs for each role 
BS_ROLEs= "k.eh.t"                     # [PARALLEL] CPUs roles (k,eh,t)
BS_nCPU_LinAlg_INV=-1            # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
BS_nCPU_LinAlg_DIAGO=-1          # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
K_Threads=0                      # [OPENMP/BSK] Number of threads for response functions

The server has 112 cores in 1 node and has 256 GB memory.
I had to stop this calculation because it was running inefficiently. What is your suggestion?

Best regards,
Zafer

[Daniele Varsano]

Daer Zafer,
please, post your report and log files so we can see if it's possible to optimize the run.

Best,
Daniele

[Zafer Kandemir]

Dear Daniele,

Thank you for your quick reply. I attached the report and log files.
While the calculation was in progress I received this notification in the system's terminal: "-N:8 -n:896 Eff:%14.20"

Best regards,
Zafer

[Daniele Varsano]

Dear Zafer,

the message you are receiving it has nothing to do with the Yambo efficiency. From the log file, the calculations seem running smoothly.
You are asking for 8 nodes (i.e. total of 896 cores) and 56 MPI tasks and 16 cpus-per-task. I suggest you to not use more than 4 or 8 cpu-per-task and either enlarge the number of MPI tasks or reduce the requests of nodes. Next, be sure that the MPI tasks are divided per node, probably you can use the --ntasks-per-node variable.

Best,
Daniele