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Fix omm #8

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Merged
swails merged 3 commits into from
Jul 7, 2015
Merged

Fix omm #8

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bac48cb
Fix assignment of periodic box vectors in OpenMM.
swails May 26, 2015
06bb530
Stop printing box vectors by default.
swails May 26, 2015
8435c8d
Add an option to write a serialized system if you don't want any MD s…
swails May 26, 2015
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33 changes: 20 additions & 13 deletions openmm/dynamic_omm.f
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Original file line number Diff line number Diff line change
Expand Up @@ -92,7 +92,7 @@ program dynamic_omm
dowhile (nstep .lt. 0)
write (iout,20)
20 format (/,' Enter the Number of Dynamics Steps to be',
& ' Taken : ',$)
& ' Taken (or 0 to serialize) : ',$)
read (input,30,err=40) nstep
30 format (i10)
if (nstep .lt. 0) nstep = 0
Expand Down Expand Up @@ -345,18 +345,25 @@ program dynamic_omm
end if
call gettime (elapsed,cpu)
c
c print performance and timing information
c
nsPerDay = 86.4d0 * nstep * dt / elapsed
write (iout,420) nsPerDay,elapsed,nstep,updateCalls,
& 1000.0d0*dt,n,nthread
420 format (/,' Performance: ns/day',9x,f12.4,
& /,15x,'Wall Time',6x,f12.4,
& /,15x,'Steps',14x,i8,
& /,15x,'Updates',12x,i8,
& /,15x,'Time Step',6x,f12.4,
& /,15x,'Atoms',14x,i8,
& /,15x,'Threads',12x,i8)
c print performance and timing information if we took steps,
c otherwise dump a serialized XML file
c
if (nstep .gt. 0) then
nsPerDay = 86.4d0 * nstep * dt / elapsed
write (iout,420) nsPerDay,elapsed,nstep,updateCalls,
& 1000.0d0*dt,n,nthread
420 format (/,' Performance: ns/day',9x,f12.4,
& /,15x,'Wall Time',6x,f12.4,
& /,15x,'Steps',14x,i8,
& /,15x,'Updates',12x,i8,
& /,15x,'Time Step',6x,f12.4,
& /,15x,'Atoms',14x,i8,
& /,15x,'Threads',12x,i8)
else
write(iout, '(a)')
& 'No dynamics requested, writing serialized system.xml file'
call openmm_serialize(ommHandle)
end if
c
c perform any final tasks before program exit
c
Expand Down
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