diff --git a/man/xcontrol.7.adoc b/man/xcontrol.7.adoc index d3eb3b85d..206cb661f 100644 --- a/man/xcontrol.7.adoc +++ b/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. every 'sdump' fs *velo*='int':: set to 1 if dumps (trj file) should contain velocities *nvt*='int':: diff --git a/man/xtb.1.adoc b/man/xtb.1.adoc index f40839536..0f5faebc8 100644 --- a/man/xtb.1.adoc +++ b/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 diff --git a/src/dynamic.f90 b/src/dynamic.f90 index faab9356b..7a0352cbe 100644 --- a/src/dynamic.f90 +++ b/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 diff --git a/src/prog/main.F90 b/src/prog/main.F90 index 60c9fbaee..5fd850bff 100644 --- a/src/prog/main.F90 +++ b/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') diff --git a/src/set_module.f90 b/src/set_module.f90 index 96fb182e1..99d29178e 100644 --- a/src/set_module.f90 +++ b/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 diff --git a/src/setparam.f90 b/src/setparam.f90 index 912a20894..6e4de5acb 100644 --- a/src/setparam.f90 +++ b/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 '