From b729bc2e9ebc303075812cfb1427f4f6cef7bf79 Mon Sep 17 00:00:00 2001 From: jmichel80 Date: Fri, 8 Mar 2019 22:45:43 +0000 Subject: [PATCH] removing accidental commit to devel ***NO_CI*** --- wrapper/Tools/OpenMMMD.py | 26 +++++--------------------- 1 file changed, 5 insertions(+), 21 deletions(-) diff --git a/wrapper/Tools/OpenMMMD.py b/wrapper/Tools/OpenMMMD.py index 04d5f2d1b..1fbc4e046 100644 --- a/wrapper/Tools/OpenMMMD.py +++ b/wrapper/Tools/OpenMMMD.py @@ -82,9 +82,6 @@ ncycles = Parameter("ncycles", 1, """The number of MD cycles. The total elapsed time will be nmoves*ncycles*timestep""") -maxcycles = Parameter("maxcycles",99999, - """The maximum number of MD cycles to carry out. Useful to restart simulations from a checkpoint""") - ncycles_per_snap = Parameter("ncycles_per_snap", 1, """Number of cycles between saving snapshots""") save_coords = Parameter("save coordinates", True, """Whether or not to save coordinates.""") @@ -1601,15 +1598,8 @@ def runFreeNrg(): restart = True cycle_start = int(moves.nMoves() / nmoves.val) + 1 - - if cycle_start > maxcycles.val: - print("Maxinum number of cycles reached (%s). If you wish to extend the simulation increase the value of the parameter maxcycle." % maxcycles.val) - sys.exit(-1) - cycle_end = cycle_start + ncycles.val - if (cycle_end > maxcycles.val): - cycle_end = maxcycles.val + 1 outgradients = open("gradients.dat", "a", 1) outgradients.write("# lambda_val.val %s\n" % lam_str) @@ -1689,12 +1679,6 @@ def runFreeNrg(): for gradient in gradients: #grads[lambda_val.val].accumulate(gradients[i-1]) grads[lambda_val.val].accumulate(gradient) - # Save restart - print("Backing up previous restart") - cmd = "cp %s %s.previous" % (restart_file.val, restart_file.val) - os.system(cmd) - print ("Saving new restart") - Sire.Stream.save([system, moves], restart_file.val) s2 = timer.elapsed() / 1000. outgradients.flush() outfile.flush() @@ -1717,8 +1701,8 @@ def runFreeNrg(): # Necessary to write correct restart system.mustNowRecalculateFromScratch() - # print("Backing up previous restart") - # cmd = "cp %s %s.previous" % (restart_file.val, restart_file.val) - # os.system(cmd) - # print ("Saving new restart") - # Sire.Stream.save([system, moves], restart_file.val) + print("Backing up previous restart") + cmd = "cp %s %s.previous" % (restart_file.val, restart_file.val) + os.system(cmd) + print ("Saving new restart") + Sire.Stream.save([system, moves], restart_file.val)