I have tried to run BSE in parallel, however, an error occurred in the parallel progress. The cluster has 64 cores per node with 192G RAM. When I run BSE with 5 nodes and 16 cores on each node, with 4 process on each task (OMP threads),
Code: Select all
DIP_CPU= "5 4 4" # [PARALLEL] CPUs for each role
DIP_ROLEs= "k c v" # [PARALLEL] CPUs roles (k,c,v)
DIP_Threads= 4 # [OPENMP/X] Number of threads for dipoles
X_CPU= "1 1 4 4 5" # [PARALLEL] CPUs for each role
X_ROLEs= "q g k c v" # [PARALLEL] CPUs roles (q,g,k,c,v)
X_nCPU_LinAlg_INV= 80 # [PARALLEL] CPUs for Linear Algebra
X_Threads= 4 # [OPENMP/X] Number of threads for response functions
SE_CPU= " 1 8 10" # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b" # [PARALLEL] CPUs roles (q,qp,b)
SE_Threads= 4
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DIP_CPU= "16 2 4" # [PARALLEL] CPUs for each role
DIP_ROLEs= "k c v" # [PARALLEL] CPUs roles (k,c,v)
DIP_Threads= 4 # [OPENMP/X] Number of threads for dipoles
X_CPU= "4 1 4 2 4" # [PARALLEL] CPUs for each role
X_ROLEs= "q g k c v" # [PARALLEL] CPUs roles (q,g,k,c,v)
X_nCPU_LinAlg_INV= 128 # [PARALLEL] CPUs for Linear Algebra
X_Threads= 4 # [OPENMP/X] Number of threads for response functions
SE_CPU= " 1 16 8" # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b" # [PARALLEL] CPUs roles (q,qp,b)
SE_Threads= 4
What's more, the BSE calculation said that the calculation aborted unexpectedly, because of the insufficient memory size. Is there anyone who can tell me how to reduce the memory in BSE calculation?
Best,
Jason