Added alternative dumpstep flags for $md block (#294)

Signed-off-by: Philipp Pracht <[email protected]>

man/xcontrol.7.adoc

@@ -264,7 +264,9 @@ $md
 *time*='real'::
     MD run time in ps
 *dump*='real'::
-    dump structure in every mddump fs
+    dump structure in every 'dump' fs
+*sdump*='real'::
+    dump structure as scoord.<num> every 'sdump' fs
 *velo*='int'::
     set to 1 if dumps (trj file) should contain velocities
 *nvt*='int'::

man/xtb.1.adoc

@@ -244,6 +244,9 @@ GENERAL
 *-s, --silent*::
      clutter the screen less (not supported in every unit)
 
+*--ceasefiles*::
+     reduce the amount of output and files written
+
 *--strict*::
      turns all warnings into hard errors
 

src/dynamic.f90

@@ -229,6 +229,7 @@ subroutine md(env,mol,chk,calc, &
    ! real coord dump to e.g. scoord.n in siman
    confdump=.false.
    if(nscan.eq.0.and.cdump2.ge.0) confdump=.true.
+   if(ceasefiles) confdump=.false.
    ! just screen
    screendump=200
 

src/prog/main.F90

@@ -1291,6 +1291,18 @@ subroutine parseArguments(env, args, inputFile, paramFile, accuracy, lgrad, &
 
       case('--enso')
          call set_enso_mode
+
+      case('--ceasefiles')
+         restart = .false. 
+         verbose=.false.
+         ceasefiles = .true.
+         call set_write(env,'wiberg','false')
+         call set_write(env,'charges','false')
+#ifdef _WIN32
+         call set_opt(env, 'logfile', 'NUL')
+#else
+         call set_opt(env, 'logfile', '/dev/null')
+#endif         
 
       case('--orca')
          call set_exttyp('orca')

src/set_module.f90

@@ -1632,6 +1632,7 @@ subroutine set_md(env,key,val)
    logical,save :: set9 = .true.
    logical,save :: set10= .true.
    logical,save :: set11= .true.
+   logical,save :: set12= .true.
    select case(key)
    case default ! do nothing
       call env%warning("the key '"//key//"' is not recognized by md",source)
@@ -1644,9 +1645,13 @@ subroutine set_md(env,key,val)
    case('time')
       if (getValue(env,val,ddum).and.set2) time_md = ddum
       set2 = .false.
-   case('dump')
+   case('dump','dumpxyz','dumptrj')
       if (getValue(env,val,ddum).and.set3) dump_md2 = ddum
       set3 = .false.
+   case('sdump','dumpcoord')
+      call set_siman(env,'dump',val)
+      if (getValue(env,val,ddum).and.set12) dump_md = ddum
+      set12 = .false. 
    case('velo')
 !      if (getValue(env,val,idum).and.set4) then
 !         if (idum.eq.1) then
@@ -2146,6 +2151,7 @@ subroutine set_metadyn(env,key,val)
    logical,save :: set2 = .true.
    logical,save :: set3 = .true.
    logical,save :: set4 = .true.
+   logical,save :: set5 = .true.
 
    select case(key)
    case default ! do nothing

src/setparam.f90

@@ -401,6 +401,7 @@ module xtb_setparam
    logical  :: silent = .false.
    logical  :: verbose = .false.
    logical  :: veryverbose = .false.
+   logical  :: ceasefiles  = .false.
 
 !  character(len=80) :: inputname = ''
    character(len= 4) :: pgroup = 'C1  '