Sorry, I meant src/pmemd/src/pmemd.F90 in master branch.
Also, in src/pmemd/src/file_io_dat.F90, channel 45 is assigned twice (soft, line 143 and hybridsolvent_remd_traj, line 146), but channel 46 is not assigned. Perhaps, hybridsolvent_remd_traj should be 46?
yd
From: Yong Duan <duan.ucdavis.edu>
Date: Tuesday, December 9, 2025 at 12:36
To: AMBER Developers Mailing List <amber-developers.ambermd.org>
Subject: early write(mdout, ...) in pmemd.F90?
Hi,
I noticed a few “write(mdout, …)” lines before calling master_setup() where amopen() was called and mdout and others were opened.
line 234: write(mdout, *) &
line 263: write(mdout, *) ‘OMP_ …'
line 265: write(mdout, *) ‘OMP_ …’
also line 275: call NC_setupAmberNetcdf(mdout, "pmemd", VERSION_STRING)
line 297: call master_setup()
Line 234 is in “#ifdef MPI”
Lines 263 and 265 are in “#ifdef _OPENMP_"
Line 275 is in “#ifdef BINTRAJ"
I’m not sure these were intended. Perhaps an earlier call to open mdout is needed?
yd
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Received on Tue Dec 09 2025 - 13:00:03 PST
