I found a trouble executing MD scripts with GSBP realised via PBEQ. It seems that different threads are thrying to reand from the same files in PBEQ section:
PBEQ
! read in the Mij matrix (for reaction field contribution from outer region)
open read file unit 30 name @system_mij_@rwater.bin
read Mij unit 30
close unit 30
! read in the static field (for static field contribution from outer region)
open read file unit 30 name @system_phi_@rwater.bin
read phix unit 30
close unit 30
END
and that causes conflict. If only 1 processor is employed, everything is OK. Is there any workaround?
Charmm version C29b1
Intel compiler 7.0
MPICH