.Bold { font-weight: bold; } .Title { font-weight: bold; font-size: 18px; color: #cc3300; } .Code { border: #8b4513 1px solid; padding-right: 5px; padding-left: 5px;color: #000066; font-family: 'Courier New' , Monospace;background-color: #ff9933; } 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...