pmemd (and pmemd.MPI) compiled with gfortran stop for "no reason" in
master_setup.fpp(f90) unless the print statement below is inserted
in the code. pmemd/ifort does not need this.
! Read the input coordinates or restart file (inpcrd):
call init_inpcrd_dat(num_ints, num_reals, inpcrd_natom, &
box_alpha, box_beta, box_gamma, &
box, t, inpcrd_title)
print *,' '
if (using_pme_potential) then
very strange,
jim
______________________________________________
James W. Caldwell
229 Elsie St.
San Francisco, CA 94110-5507
______________________________________________
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Received on Sun Jul 27 2008 - 06:07:55 PDT
