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Add feature to print stress tensor components during MD #30

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Add feature to print stress tensor components during MD #30

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2 changes: 2 additions & 0 deletions GPU/source/MOD_mdstuf.f
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Original file line number Diff line number Diff line change
Expand Up @@ -16,6 +16,7 @@
c dorest logical flag to remove center of mass inertia
c velsave logical flag to save velocity vector components
c frcsave logical flag to save force vector components
c stresave logical flag to save stress tensor components
c uindsave logical flag to save induced atomic dipoles
c integrate type of molecular dynamics integration algorithm
c
Expand All @@ -28,6 +29,7 @@ module mdstuf
logical dorest
logical velsave
logical frcsave
logical stresave
logical uindsave
logical mts
character*20 integrate
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7 changes: 7 additions & 0 deletions GPU/source/mdinit.f
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Expand Up @@ -212,6 +212,13 @@ function maxwell (mass,temper)
frcsave = .true.
case ('SAVE-INDUCED')
uindsave = .true.
case ('SAVE-STRESS')
stresave = .true.
use_virial=.true.
verbose = .true.
write(*,*)
& 'SAVE-STRESS: The units of the stress tensor '//
& 'components are Atmospheres'
case ('THERMOSTAT')
call getword (record,thermostat,next)
call upcase (thermostat)
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14 changes: 14 additions & 0 deletions GPU/source/mdstat.f
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Expand Up @@ -227,6 +227,15 @@ subroutine mdstat (istep,dt,etot,epot,ekin,temp,pres)
write(iout,'(A)',advance="no")
& " Pres"
endif
if(stresave) then
write(iout,'(A)',advance="no")
& " Stress(xx)"
& //" Stress(yy)"
& //" Stress(zz)"
& //" Stress(xy)"
& //" Stress(yz)"
& //" Stress(xz)"
endif
c if(isobaric) then
c write(iout,'(A)',advance="no")
c & " Density"
Expand All @@ -243,6 +252,11 @@ subroutine mdstat (istep,dt,etot,epot,ekin,temp,pres)
if(use_virial) then
write(iout,'(f11.2)',advance="no") pres
endif
if(stresave) then
write(iout,'(6f15.4)',advance="no")
& stress(1,1),stress(2,2),stress(3,3),
& stress(1,2),stress(2,3),stress(1,3)
endif
!if(isobaric) then
! write(iout,'(f12.4,f12.2)',advance="no") dens,volbox
!endif
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4 changes: 2 additions & 2 deletions GPU/source/pressure.f
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Expand Up @@ -21,6 +21,7 @@ subroutine pressure (dt,ekin,pres,stress,istep)
use bound
use boxes
use domdec
use mdstuf ,only:stresave
use tinheader ,only:ti_p,re_p
use units
use virial
Expand All @@ -34,14 +35,13 @@ subroutine pressure (dt,ekin,pres,stress,istep)
real(r_p) stres1,stres2,stres3
c
c only necessary if periodic boundaries are in use
c and isobaric simulation
c
if (.not.(use_bounds.and.use_virial)) return
c
c calculate the stress tensor for anisotropic systems
c
factor = prescon / volbox
if (anisotrop) then
if (anisotrop.or.stresave) then
!$acc parallel loop collapse(2) default(present) async
do i = 1, 3
do j = 1, 3
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