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Hi siesters,I'm performing MD simulations in parallel for a several systems.But
when I try to run in parallel with different nodes, the program gets stuck in
the step 0to be more
specific,--------------------------------------------------------------------...*
Maximum dynamic memory allocated = XX
MB--------------------------------------------------------------------It gets
stuck here. No progress.And when I check the process with top, the job is in
sleep. The same job went well in parallel in Dual core. i.e. 2 threads in the
same node.So I think the communication time or loading between the nodes are
the problem here.(I also checked for smaller systems, the run went well)The
system contains 314 atoms with 18x18x14 unit cell in bulk,in LDA-CA scheme and
SZ basis sets. The meshCutoff is 150Ry.Any suggestions to solve this problem?I
changed the BlockSize from default of 11, 4, 2, lowered the mesh cutoff to
100Ry and etc...
