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dynlib.F90
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dynlib.F90
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! <compile=optimized>
#include "copyright.h"
#include "../include/dprec.fh"
#include "../include/assert.fh"
!------------------------------------------------------------------------------
! corpac: Emit (write out) coordinates or velocities, r(istart:n), to unit nf.
!
! Arguments:
! r: the coordinates or velocities to write out
! istart: the index of the data at which to start (i.e. "start at atom 6")
! n: the length of the coordinate or velocity data
! nf: the number of the output file unit
! loutfm: the logical translation of ioutfm as seen in mdin, describing the
! output file format. In ioutfm, 0 = .crd and 1 = netcdf, but loutfm
! is set to .true. if ioutfm <= 0 (.true. for formatted writes) and
! false otherwise (binary writes).
!------------------------------------------------------------------------------
subroutine corpac(r, istart, n, nf, loutfm)
use bintraj
implicit none
integer, intent(in) :: istart, n, nf
_REAL_, intent(in) :: r(n)
logical, intent(in) :: loutfm ! true for formatted output
integer i,j
logical three_digit_fractional_part
_REAL_ rmax,rmin
parameter (rmax = 9999.99d0)
parameter (rmin = -999.99d0)
! Bail out if the start position is beyond the length of the array
if (istart > n) then
return
end if
if (.not. loutfm) then
! Unformatted writes
call write_binary_traj(r, istart, n, nf)
else
! Formatted writes
three_digit_fractional_part = .true.
do i = istart, n
if (r(i) > rmax .or. r(i) < rmin) then
three_digit_fractional_part = .false.
exit
end if
end do
if (three_digit_fractional_part) then
write(nf, '(10f8.3)') (r(j), j = istart, n)
else
write(nf, '(10f8.2)') (r(j), j = istart, n)
end if
end if
return
end subroutine corpac
!------------------------------------------------------------------------------
! ekcmr: Calculate various center of mass related terms. This routine will
! compute the total kinetic energy of the center of mass of each
! sub-molecule and also the coordinates of each sub-molecule with
! respect to its center of mass.
!
! Arguments:
! nspm: the number of sub molecules
! nsp: the array of sub molecule atom counts
!
!------------------------------------------------------------------------------
subroutine ekcmr(nspm, nsp, tma, ekcmt, xr, v, amass, istart, iend)
use constants, only : zero, one
implicit none
integer :: nspm
integer :: nsp(*)
_REAL_ :: tma(*)
_REAL_ :: ekcmt(*)
_REAL_ :: xr(*)
_REAL_ :: v(*)
_REAL_ :: amass(*)
integer :: istart
integer :: iend
# include "box.h"
integer i3, iat, j, j3, n, nn
_REAL_ aamass, tmn, vcm(3), xcm(3)
i3 = 0
iat = 0
ekcmt(1) = ZERO
ekcmt(2) = ZERO
ekcmt(3) = ZERO
do n = 1, nspm
nn = nsp(n)
tmn = ONE / tma(n)
! Calculate the center of mass and then move each sub-molecule
! to its center of mass.
j3 = i3
xcm(1) = ZERO
xcm(2) = ZERO
xcm(3) = ZERO
vcm(1) = ZERO
vcm(2) = ZERO
vcm(3) = ZERO
do j = 1, nn
aamass = amass(iat+j)
xcm(1) = xcm(1) + xr(j3+1)*aamass
xcm(2) = xcm(2) + xr(j3+2)*aamass
xcm(3) = xcm(3) + xr(j3+3)*aamass
! Each processor knows all coordinates, but only some velocities:
if (iat+j >= istart .and. iat+j <= iend) then
vcm(1) = vcm(1)+v(j3+1)*aamass
vcm(2) = vcm(2)+v(j3+2)*aamass
vcm(3) = vcm(3)+v(j3+3)*aamass
end if
j3 = j3+3
end do
xcm(1) = xcm(1)*tmn
xcm(2) = xcm(2)*tmn
xcm(3) = xcm(3)*tmn
j3 = i3
do j = 1, nn
xr(j3+1) = xr(j3+1) - xcm(1)
xr(j3+2) = xr(j3+2) - xcm(2)
xr(j3+3) = xr(j3+3) - xcm(3)
j3 = j3 + 3
end do
! Kinetic energy
ekcmt(1) = ekcmt(1) + tmn*vcm(1)*vcm(1)
ekcmt(2) = ekcmt(2) + tmn*vcm(2)*vcm(2)
ekcmt(3) = ekcmt(3) + tmn*vcm(3)*vcm(3)
i3 = j3
iat = iat + nn
end do
! End loop over calculations for each sub-molecule
return
end subroutine ekcmr
!------------------------------------------------------------------------------
! open_dummp_files: open the coordinate, velocity, energy and constant pH
! and constant Redox potential output files.
!------------------------------------------------------------------------------
subroutine open_dump_files
use bintraj, only: open_binary_files
use file_io_dat
implicit none
# include "../include/md.h"
# include "extra.h"
! Only the master process does file I/O
if (master) then
if (ioutfm <= 0) then
! Formatted dumping
if (ntwx > 0) then
call amopen(MDCRD_UNIT, mdcrd, 'U', 'F', facc)
if (facc /= 'A') then
write(MDCRD_UNIT, 1000) title
end if
end if
if (ntwv > 0) then
call amopen(MDVEL_UNIT, mdvel, owrite, 'F', 'W')
write(MDVEL_UNIT, 1000) title
end if
if (ntwf > 0) then
call amopen(MDFRC_UNIT,mdfrc,owrite,'F','W')
if (facc /= 'A') then
write(MDFRC_UNIT, 1000) title
end if
end if
else
call open_binary_files
end if ! (ioutfm <= 0)
if (icnstph /= 0) then
call amopen(CPOUT_UNIT, cpout, owrite, 'F', 'W')
end if
if (icnste /= 0) then
call amopen(CEOUT_UNIT, ceout, owrite, 'F', 'W')
end if
if (ntwe > 0) then
call amopen(MDEN_UNIT, mden, owrite, 'F', 'W')
end if
end if
! End contingency for work on the master process
1000 format(a80)
return
end subroutine open_dump_files
!------------------------------------------------------------------------------
! close_dump_files: close the coordinate, velocity, energy, constant pH
! and constant Redox potential output files.
!------------------------------------------------------------------------------
subroutine close_dump_files
use bintraj, only: close_binary_files
use file_io_dat
implicit none
# include "extra.h"
# include "../include/md.h"
if (master) then
if (ioutfm > 0) then
call close_binary_files
else
if (ntwx > 0) close(MDCRD_UNIT)
if (ntwv > 0) close(MDVEL_UNIT)
if (ntwf > 0) close(MDFRC_UNIT)
end if
if (ntwe > 0) close(MDEN_UNIT)
if (imin == 5) close(INPTRAJ_UNIT)
if (ntpr > 0) close(7)
if (icnstph /= 0) close (CPOUT_UNIT)
if (icnste /= 0) close (CEOUT_UNIT)
end if
return
end subroutine close_dump_files
#ifndef PBSA
!------------------------------------------------------------------------------
! prntmd: energy output for md, in human-readable form.
!
! Arguments:
! nstep: the current time step
! time: the simulation time in ps
! ener: struct storing various energy components (see state.F90)
! onefac: the inverse of the degrees of freedom factors (a three-element
! array of _REAL_ numbers). See runmd.F90 and amoebarunmd.F90
! to understand how each element is set.
! iout7: the output file unit for mdinfo
! rms: flag to have RMS statistics for each quantity printed (disabled
! in Locally Enhanced Sampling, LES)
!------------------------------------------------------------------------------
subroutine prntmd(nstep, time, ener, onefac, iout7, rms)
use pimd_vars, only: ipimd, itimass
use neb_vars, only: ineb
use file_io_dat
#if defined( MPI )
use evb_parm, only: nevb, nbias, evb_dyn
use evb_data, only: evb_frc, evb_bias, evb_nrg, evb_nrg_ave, evb_nrg_rms
use remd, only : rem, repnum, mdloop, stagid, &
remd_dimension, group_num, replica_indexes
# ifdef LES
use evb_pimd, only: evb_vec0_bead, nbead_inv
# else
use evb_data, only : evb_Hmat
# endif
#endif /* MPI */
#ifdef LES
use les_data, only : temp0les
#endif
#ifdef RISMSANDER
use sander_rism_interface, only: rismprm, RISM_NONE, RISM_FULL, &
RISM_INTERP, rism_calc_type, &
rism_thermo_print
#endif
use qmmm_module, only: qmmm_nml,qmmm_struct
use cns_xref
use xray_interface_module, only: xray_active, xray_write_md_state
use state
use charmm_mod, only: charmm_active
use crg_reloc, only: ifcr
use sgld, only: isgld,sgft,tempsg
use ff11_mod, only: cmap_active
use nbips, only: ips
use emap,only: temap
use sebomd_module, only: sebomd_obj
use amd_mod, only: iamd
use abfqmmm_module, only: abfqmmm_param
implicit none
! Passed in
integer, intent(in) :: nstep, iout7
_REAL_, intent(in) :: onefac(3), time
type(state_rec), intent(in) :: ener
logical, intent(in) :: rms ! true if this is a print of RMS fluctuations
! Local
integer :: total_nstlim, total_nstep
_REAL_ :: enb14, edihed, eangle, ebond, ehbond, eel, enonb, epot, egb, epb
_REAL_ :: virx, viry, virz, virt, dipole_temp, dipiter, diprms, virvsene
_REAL_ :: dvdl, esurf, avetot, aveind, aveper, epol, econst, eel14, ekcmt
_REAL_ :: edisp, escf, ekcmx, ekcmy, ekcmz,enemap
_REAL_ :: press, presx, presy, presz, densit, volume, boxx, boxy, boxz
_REAL_ :: eksolv, eksolt, ektot, etot
#ifndef LES
_REAL_ :: rms_pbs
#endif
#ifdef RISMSANDER
_REAL_ :: erism
_REAL_ :: pot_array(potential_energy_rec_len)
#endif /* RISMSANDER */
_REAL_ :: ect
_REAL_ :: amd_boost
#ifdef MPI
integer :: n
#endif /* MPI */
# include "../include/md.h"
# include "ew_mpole.h"
# include "ew_cntrl.h"
# include "tgtmd.h"
! The logical argument rms is always passed in, but only used
! if LES is NOT defined (which is most of the builds). However,
! when LES is defined, this creates compiler warnings, which I
! would rather silence so that it is easier to see if something
! is truly wrong. This code will make use of rms so that the
! compiler will not complain. etot will be immediately redefined
! with the same value after this, so it has no effect.
if (rms) then
etot = ener%tot
end if
! Define various terms
etot = ener%tot
ektot = ener%kin%tot
if (ipimd == 3) then
! For Centroid MD, this is the centroid KE
temp = ener%kin%tot*onefac(1)
else
! For Path Integral MD, this is mean classical KE of beads
temp = ener%kin%tot*onefac(1)
endif
eksolt = ener%kin%solt*onefac(2)
#ifdef LES
! Modified for Locally Enhanced Sampling, ener(4) is
! LES KE now, not solvent KE, so it should be reported
! along with temperature for LES region.
if (temp0les < 0.d0) then
if (ntt == 5) then
eksolv = ener%kin%solv*onefac(3)
else
eksolv = 0.0d0
end if
else
eksolv = ener%kin%solv*onefac(3)
end if
if (ipimd > 0) then
ektot = ener%kin%solv
end if
#else
if(ntt == 5) then
eksolv = ener%kin%solv*onefac(3)
else
rms_pbs = ener%kin%solv
end if
#endif
boxx = ener%box(1)
boxy = ener%box(2)
boxz = ener%box(3)
volume = ener%volume
densit = ener%density
presx = ener%pres(1)
presy = ener%pres(2)
presz = ener%pres(3)
press = ener%pres(4)
ekcmx = ener%cmt(1)
ekcmy = ener%cmt(2)
ekcmz = ener%cmt(3)
ekcmt = ener%cmt(4)
virx = ener%vir(1)
viry = ener%vir(2)
virz = ener%vir(3)
virt = ener%vir(4)
epot = ener%pot%tot
enonb = ener%pot%vdw
eel = ener%pot%elec
ehbond = ener%pot%hbond
egb = ener%pot%gb
epb = ener%pot%pb
ebond = ener%pot%bond
eangle = ener%pot%angle
edihed = ener%pot%dihedral
enb14 = ener%pot%vdw_14
eel14 = ener%pot%elec_14
econst = ener%pot%constraint
epol = ener%pot%polar
virvsene= ener%virvsene
aveper = ener%aveper
aveind = ener%aveind
avetot = ener%avetot
esurf = ener%pot%surf
dvdl = ener%pot%dvdl
diprms = ener%diprms
dipiter = ener%dipiter
dipole_temp = ener%dipole_temp
escf = ener%pot%scf
edisp = ener%pot%disp
enemap = ener%pot%emap
amd_boost = ener%pot%amd_boost
#ifdef RISMSANDER
erism = ener%pot%rism
#endif /*RISMSANDER*/
ect = ener%pot%ct
if (abfqmmm_param%abfqmmm == 1) then
write(6,*) "--------------------------------------------------------&
&----------------------"
if (abfqmmm_param%system == 1) then
write(6,'(1x,a33,i4,5x,a12,i2)') 'System = Extended N(QM atoms) = ', &
qmmm_struct%nquant, 'QM Charge = ', &
qmmm_nml%qmcharge
write(6,'(1x,a10,i4,7x,a8,i4,6x,a12,i4)') 'N(core) = ', &
abfqmmm_param%n_core, 'N(qm) = ', &
abfqmmm_param%n_qm - abfqmmm_param%n_core, &
'N(buffer) = ', abfqmmm_param%n_buffer
end if
if (abfqmmm_param%system == 2) then
if (.not. qmmm_nml%ifqnt) then
qmmm_struct%nquant = 0
qmmm_nml%qmcharge = 0
end if
write(6,'(1x,a33,i4,5x,a12,i2)') 'System = Reduced N(QM atoms) = ', &
qmmm_struct%nquant, 'QM Charge = ', qmmm_nml%qmcharge
end if
end if
write(6, 9018) nstep,time,temp,press
write(6, 9028) etot,ektot,epot
write(6, 9038) ebond,eangle,edihed
if (charmm_active) then
write(6, 9039) ener%pot%angle_ub, ener%pot%imp, ener%pot%cmap
end if
write(6, 9048) enb14, eel14, enonb
#ifdef RISMSANDER
if (igb == 0 .and. ipb == 0 .and. rismprm%rism == 0) then
#else
if (igb == 0 .and. ipb == 0) then
#endif /* RISMSANDER */
write(6, 9058) eel, ehbond, econst
else if (igb == 10 .or. ipb /= 0) then
write(6, 9060) eel, epb, econst
#ifdef APBS
else if (igb == 6 .and. mdin_apbs) then
write(6, 9060) eel, epb, econst
#endif /* APBS */
#ifdef RISMSANDER
else if (rismprm%rism == 1) then
write(6, 9061) eel, erism, econst
#endif /* RISMSANDER */
else
write(6, 9059) eel, egb, econst
end if
if (ifcr /= 0) then
write(6, 9099) ect
end if
#ifdef MPI
if (ievb /= 0) then
write(6,'(A)')
write(6,'(A)') ' EVB:~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~'
if (evb_frc%evb_ave) then
write(6, 888) evb_nrg_ave(1), evb_nrg_ave(2), evb_nrg_ave(3)
evb_frc%evb_ave = .false.
else if( evb_frc%evb_rms ) then
write(6, 888) evb_nrg_rms(1), evb_nrg_rms(2), evb_nrg_rms(3)
evb_frc%evb_rms = .false.
else
if (trim(adjustl(evb_dyn)) == "evb_map") then
write(6, 777) evb_nrg(1), evb_nrg(2), evb_nrg(3)
else
write(6, 888) evb_nrg(1), evb_nrg(2), evb_nrg(3)
endif
#ifdef LES
write(6, 999) 'C_0^2 = ', &
(sum(evb_vec0_bead(n,:)**2)*nbead_inv, n = 1, nevb)
#else
write(6, 999) 'C_0^2 = ', (evb_Hmat%evb_vec0(n)**2, n = 1, nevb)
#endif
if (nbias > 0) then
write(6, 999) 'EVB RC = ', (evb_bias%RC(n), n = 1, nbias)
end if
if (nbias > 1) then
write(6, 999) 'Vumb_i = ', (evb_bias%nrg_bias(n), n = 1, nbias)
end if
end if
end if
#endif /* MPI */
if (iamd .gt. 0) then
write(6, 9180) amd_boost
end if
if (qmmm_nml%ifqnt) then
! Write the SCF energy
if (qmmm_nml%qmtheory%PM3) then
if (qmmm_nml%qmmm_int == 3) then
! PM3-MM*
write(6, 9090) escf
else if (qmmm_nml%qmmm_int == 4) then
! PM3/MMX2
write(6, 9096) escf
else
write(6, 9080) escf
end if
else if (qmmm_nml%qmtheory%AM1) then
write(6, 9081) escf
else if (qmmm_nml%qmtheory%AM1D) then
write(6,9981) escf
else if (qmmm_nml%qmtheory%MNDO) then
write(6,9082) escf
else if (qmmm_nml%qmtheory%MNDOD) then
write(6,9982) escf
else if (qmmm_nml%qmtheory%PDDGPM3) then
write(6,9083) escf
else if (qmmm_nml%qmtheory%PDDGMNDO) then
write(6,9084) escf
else if (qmmm_nml%qmtheory%PM3CARB1) then
write(6,9085) escf
else if (qmmm_nml%qmtheory%DFTB) then
write(6,9086) escf
else if (qmmm_nml%qmtheory%RM1) then
write(6,9087) escf
else if (qmmm_nml%qmtheory%PDDGPM3_08) then
write(6,9088) escf
else if (qmmm_nml%qmtheory%PM6) then
write(6,9089) escf
else if (qmmm_nml%qmtheory%PM3ZNB) then
write(6,9091) escf
else if (qmmm_nml%qmtheory%EXTERN) then
write(6,9092) escf
else if (qmmm_nml%qmtheory%PM3MAIS) then
write(6,9093) escf
else if (qmmm_nml%qmtheory%AM1DHFR) then
write(7,9094) escf
else
write(6,'(" ERROR - UNKNOWN QM THEORY")')
end if
end if
if (sebomd_obj%do_sebomd) then
write(6,9200) sebomd_obj%esebomd
end if
#ifdef PUPIL_SUPPORT
! PUPIL interface
write(6, 9900) escf
#endif /* PUPIL_SUPPORT */
if (gbsa > 0) then
write(6, 9077) esurf
end if
if (igb == 10 .or. ipb /= 0) then
write(6, 9074) esurf, edisp
end if
#ifdef APBS
if (igb == 6 .and. mdin_apbs ) then
write(6, 9097) esurf
end if
#endif /* APBS */
if (econst /= 0.0) then
write(6, 9076) epot-econst
end if
if ((icfe > 0) .or. (itimass > 0)) then
write(6, 9100) dvdl
end if
if (ineb > 0) then
call pimd_neb_energy_report(6)
end if
#ifndef LES
if (rms .and. ntt == 0) then
write(6, 9075) rms_pbs
end if
#endif /* LES is not defined */
if (ntp > 0.0 .or. volume /= 0.0) then
write(6, 9078) ekcmt, virt, volume
end if
#ifdef LES
! If LES T bath is used, write temperature for LES and non-LES
if (temp0les >= 0.d0) then
write(6, 9067) eksolt, eksolv
end if
#endif /* LES */
if (csurften > 0) then
write(6, 9072) ener%surface_ten
end if
if (cmap_active .and. epol /= 0.0) then
write(6, 9068) epol, ener%pot%cmap
else
if (cmap_active) then
write(6, 9069) ener%pot%cmap
end if
if (epol /= 0.0) then
write(6, 9070) epol
end if
end if
if (induced > 0 .and. indmeth < 3) then
write(6, 9190) diprms, dipiter
end if
if (induced > 0 .and. indmeth == 3) then
write(6, 9191) diprms, dipole_temp
end if
if (ntp > 0.0 .or. volume /= 0.0) then
write(6, 9079) densit
end if
#ifndef noVIRIAL
if (igb == 0 .and. ipb == 0 .and. iyammp == 0 .and. induced == 0 .and. &
use_pme == 1) then
write(6,9188) virvsene
end if
#endif
if (itgtmd == 1) then
write (6,'(a,f8.3)') "Current RMSD from reference: ", rmsdvalue
write (6,'(a,f8.3)') "Current target RMSD: ", tgtrmsd
end if
! Printout SGLD guiding information
if (isgld > 0) then
write(6, 1005) ener%sgld%sgft, ener%sgld%tempsg, ener%sgld%templf, &
ener%sgld%treflf, ener%sgld%frclf, ener%sgld%epotlf, &
ener%sgld%sgwt
write(6, 1006) ener%sgld%sgff, ener%sgld%sgscal, ener%sgld%temphf, &
ener%sgld%trefhf, ener%sgld%frchf, ener%sgld%epothf, &
ener%sgld%virsg
endif
call write_cns_xref_md_energies(ener)
if (xray_active) then
call xray_write_md_state(6)
end if
#ifdef MPI
! Print current REMD info (replica#, temp0, excgh#) only for iout7 > 0
! (Not for average/rms)
if (rem /= 0 .and. rem /= 4 .and. rem /= 5 .and. rem /= -1 .and. iout7 > 0) then
if (isgld > 0) then
write (6, 9064) temp0, sgft, tempsg, stagid, repnum, mdloop
else
write (6, 9065) temp0, repnum, mdloop
endif
else if (rem == 4 .and. iout7 > 0) then
write (6, 9066) solvph, repnum, mdloop
else if (rem == 5 .and. iout7 > 0) then
write (6, 9071) solve, repnum, mdloop
else if (rem == -1 .and. iout7 > 0) then
write(6, 967) remd_dimension, mdloop
write(6, 968) (group_num(n), n=1, remd_dimension)
write(6, 969) (replica_indexes(n), n=1, remd_dimension)
endif
#endif
! wxw: EMAP energy
if (temap ) then
write (6, 9062) enemap
endif
write(6, 8088)
! Flush i/o buffer
call amflsh(6)
if (iout7 == 0) return
! Output the info file if requested
if (abfqmmm_param%abfqmmm == 1) then
if (abfqmmm_param%system == 1) then
write(7, '(1x,a33,i4,5x,a12,i2)') &
'System = Extended N(QM atoms) = ', qmmm_struct%nquant, &
'QM Charge = ', qmmm_nml%qmcharge
write(7,'(1x,a10,i4,7x,a8,i4,6x,a12,i4)') 'N(core) = ', &
abfqmmm_param%n_core, 'N(qm) = ', &
abfqmmm_param%n_qm - abfqmmm_param%n_core, &
'N(buffer) = ', abfqmmm_param%n_buffer
end if
if (abfqmmm_param%system == 2) then
if (.not. qmmm_nml%ifqnt) then
qmmm_struct%nquant = 0
qmmm_nml%qmcharge = 0
end if
write(7,'(1x,a33,i4,5x,a12,i2)') 'System = Reduced N(QM atoms) = ', &
qmmm_struct%nquant, 'QM Charge = ', qmmm_nml%qmcharge
end if
end if
write(7, 9018) nstep, time, temp, press
write(7, 9028) etot, ektot, epot
write(7, 9038) ebond, eangle, edihed
! CHARMM specific energy terms
if (charmm_active) then
write(7, 9039) ener%pot%angle_ub, ener%pot%imp, ener%pot%cmap
end if
write(7, 9048) enb14, eel14, enonb
#ifdef RISMSANDER
if (igb == 0 .and. ipb == 0 .and. rismprm%rism == 0) then
#else
if (igb == 0 .and. ipb == 0) then
#endif
write(7, 9058) eel, ehbond, econst
else if ( igb == 10 .or. ipb /= 0) then
write(7, 9060) eel, epb, econst
#ifdef APBS
else if (igb == 6 .and. mdin_apbs) then
write(7, 9060) eel, epb, econst
#endif /* APBS */
#ifdef RISMSANDER
else if (rismprm%rism == 1) then
write(7, 9061) eel, erism, econst
#endif
else
write(7, 9059) eel, egb, econst
end if
if (iamd .gt. 0) then
write(7, 9180) amd_boost
end if
#ifdef MPI
if (ievb /= 0) then
write(7,'(A)')
write(7,'(A)') ' EVB:~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~'
if (evb_frc%evb_ave) then
write(7, 888) evb_nrg_ave(1), evb_nrg_ave(2), evb_nrg_ave(3)
evb_frc%evb_ave = .false.
else if( evb_frc%evb_rms ) then
write(7, 888) evb_nrg_rms(1), evb_nrg_rms(2), evb_nrg_rms(3)
evb_frc%evb_rms = .false.
else
if (trim(adjustl(evb_dyn)) == "evb_map") then
write(7, 777) evb_nrg(1), evb_nrg(2), evb_nrg(3)
else
write(7, 888) evb_nrg(1), evb_nrg(2), evb_nrg(3)
endif
#ifdef LES
write(7, 999) 'C_0^2 = ', &
(sum(evb_vec0_bead(n,:)**2)*nbead_inv, n = 1, nevb)
#else
write(7, 999) 'C_0^2 = ', (evb_Hmat%evb_vec0(n)**2, n = 1, nevb)
#endif
if (nbias > 0) then
write(7, 999) 'EVB RC = ', (evb_bias%RC(n), n = 1, nbias)
end if
if (nbias > 1) then
write(7, 999) 'Vumb_i = ', (evb_bias%nrg_bias(n), n = 1, nbias)
end if
end if
end if
! Print current REMD info (replica#, temp0, excgh#) only for iout7 > 0
! (Not for average/rms)
if (rem /= 0 .and. rem /= 4 .and. rem /= 5 .and. rem /= -1 .and. iout7 > 0) then
if (isgld > 0) then
write(7, 9064) temp0, sgft, tempsg, stagid, repnum, mdloop
else
write(7, 9065) temp0, repnum, mdloop
endif
else if (rem == 4) then
write (7, 9066) solvph, repnum, mdloop
else if (rem == 5) then
write (7, 9071) solve, repnum, mdloop
else if (rem == -1 .and. iout7 > 0) then
write(7, 967) remd_dimension, mdloop
write(7, 968) (group_num(n), n=1, remd_dimension)
write(7, 969) (replica_indexes(n), n=1, remd_dimension)
endif
#endif /* MPI */
! wxw: EMAP energy
if (temap .and. iout7 > 0) then
write (7, 9062) enemap
endif
if (qmmm_nml%ifqnt) then
! Write the SCF energy
if (qmmm_nml%qmtheory%PM3) then
if (qmmm_nml%qmmm_int == 3) then
! PM3-MM*
write(7, 9090) escf
else if (qmmm_nml%qmmm_int == 4) then
! PM3/MMX2
write(7, 9096) escf
else
write(7,9080) escf
end if
else if (qmmm_nml%qmtheory%AM1) then
write(7, 9081) escf
else if (qmmm_nml%qmtheory%AM1D) then
write(7, 9981) escf
else if (qmmm_nml%qmtheory%MNDO) then
write(7, 9082) escf
else if (qmmm_nml%qmtheory%MNDOD) then
write(7, 9982) escf
else if (qmmm_nml%qmtheory%PDDGPM3) then
write(7, 9083) escf
else if (qmmm_nml%qmtheory%PDDGMNDO) then
write(7, 9084) escf
else if (qmmm_nml%qmtheory%PM3CARB1) then
write(7, 9085) escf
else if (qmmm_nml%qmtheory%DFTB) then
write(7, 9086) escf
else if (qmmm_nml%qmtheory%RM1) then
write(7, 9087) escf
else if (qmmm_nml%qmtheory%PDDGPM3_08) then
write(7, 9088) escf
else if (qmmm_nml%qmtheory%PM6) then
write(7, 9089) escf
else if (qmmm_nml%qmtheory%PM3ZNB) then
write(7, 9091) escf
else if (qmmm_nml%qmtheory%EXTERN) then
write(7, 9092) escf
else if (qmmm_nml%qmtheory%PM3MAIS) then
write(7, 9093) escf
else if (qmmm_nml%qmtheory%AM1DHFR) then
write(7,9094) escf
else
write(7,'(" ERROR - UNKNOWN QM THEORY")')
end if
end if
if (sebomd_obj%do_sebomd) then
write(7, 9200) sebomd_obj%esebomd
end if
#ifdef PUPIL_SUPPORT
! PUPIL interface
write(7, 9900) escf
#endif /* PUPIL_SUPPORT */
if (gbsa > 0) then
write(7, 9077) esurf
end if
if (igb == 10 .or. ipb /= 0) then
write(7, 9074) esurf, edisp
end if
#ifdef APBS
if (igb == 6 .and. mdin_apbs) then
write(7, 9097) esurf
end if
#endif /* APBS */
if (econst /= 0.0) then
write(7, 9076) epot-econst
end if
if ((icfe > 0) .or. (itimass > 0)) then
write(7, 9100) dvdl
end if
#ifndef LES
if (rms .and. ntt == 0) then
write(6, 9075) rms_pbs
end if
#endif
if (ntp > 0.0 .or. volume /= 0.0) then
write(7, 9078) ekcmt, virt, volume
end if
#ifdef LES
! If LES T bath is used, write temperature for LES and non-LES
if (temp0les >= 0.d0) then
write(7, 9067) eksolt, eksolv
end if
#endif
if (csurften .gt. 0) then
write(7, 9072) ener%surface_ten
end if
if (cmap_active .and. epol /= 0.0) then
write(7,9068) epol, ener%pot%cmap
else
if (cmap_active) then
write(7, 9069) ener%pot%cmap
end if
if (epol /= 0.0) then
write(7,9070) epol
end if
endif
if (induced > 0 .and. indmeth < 3) then
write(7, 9190) diprms, dipiter
end if
if (induced > 0 .and. indmeth == 3) then
write(7, 9191) diprms, dipole_temp
end if
if (ntp > 0.0 .or. volume /= 0.0) then
write(7, 9079) densit
end if
#ifndef noVIRIAL
if (igb == 0 .and. ipb == 0 .and. iyammp == 0 .and. induced == 0 .and. &
ips == 0 .and. use_pme == 1) then
write(7, 9188) virvsene
end if
#endif
! Printout SGLD guiding information
if (isgld > 0) then
write(7, 1005) ener%sgld%sgft, ener%sgld%tempsg, ener%sgld%templf, &
ener%sgld%treflf, ener%sgld%frclf, ener%sgld%epotlf, &
ener%sgld%sgwt
write(7, 1006) ener%sgld%sgff, ener%sgld%sgscal, ener%sgld%temphf, &
ener%sgld%trefhf, ener%sgld%frchf, ener%sgld%epothf, &
ener%sgld%virsg
endif
call nmrptx(7)
#ifdef RISMSANDER
if (rismprm%rism == 1 .and. rismprm%write_thermo == 1) then
if (rism_calc_type(nstep) == RISM_FULL) then
call rism_thermo_print(.false., transfer(ener%pot, pot_array))
end if
end if
#endif /* RISMSANDER */
#ifndef NO_DETAILED_TIMINGS
!Print Timing estimates to mdinfo.
# ifdef MPI
if (rem .ne. 0) then
total_nstlim = nstlim * numexchg
total_nstep = nstlim * (mdloop-1) + nstep
else
total_nstlim = nstlim
total_nstep = nstep
end if
# else
total_nstlim = nstlim
total_nstep = nstep
# endif
# ifndef API
if (total_nstep /= 0) then
call print_ongoing_time_summary(total_nstlim, nstep, dt, 7)
end if
# endif
#endif
8088 format(t2,78('-'),/)
9018 format(/1x, 'NSTEP =',i9,3x,'TIME(PS) =',f12.3,2x, &
'TEMP(K) =',f9.2,2x,'PRESS =',f8.1)
9028 format (1x,'Etot = ',f14.4,2x,'EKtot = ',f14.4,2x, &
'EPtot = ',f14.4)
9038 format (1x,'BOND = ',f14.4,2x,'ANGLE = ',f14.4,2x, &
'DIHED = ',f14.4)
9039 format(1x, 'UB = ', f14.4, 2x, 'IMP = ', f14.4, 2x, &
'CMAP = ', f14.4)
9048 format (1x,'1-4 NB = ',f14.4,2x,'1-4 EEL = ',f14.4,2x, &
'VDWAALS = ',f14.4)
9058 format (1x,'EELEC = ',f14.4,2x,'EHBOND = ',f14.4,2x, &
'RESTRAINT = ',f14.4)
9059 format (1x,'EELEC = ',f14.4,2x,'EGB = ',f14.4,2x, &
'RESTRAINT = ',f14.4)
9060 format (1x,'EELEC = ',f14.4,2x,'EPB = ',f14.4,2x, &
'RESTRAINT = ',f14.4)
#ifdef RISMSANDER
9061 format (1x,'EELEC = ',f14.4,2x,'ERISM = ',f14.4,2x, &
'RESTRAINT = ',f14.4)
#endif
9062 format (1x,'EMAP = ',f14.4)
9180 format (1x, 'EAMD_BOOST = ', f14.4)
#ifdef MPI
! EVB formats
777 format( 1x, 'V_TOT = ', f14.4, 2x, 'V_EVB = ', f14.4, 2x &
, 'V_MAP = ', f14.4 )
888 format( 1x, 'V_TOT = ', f14.4, 2x, 'V_EVB = ', f14.4, 2x &
, 'V_UMB = ', f14.4 )
999 format( 1x, A, (4(2x,f14.4)) )
! DAN ROE: Added Temp, Rep, Exchange
! Xiongwu: add sgft, tempsg for RXSGLD
9064 format (1x,'TEMP0= ',f6.1,1x,'SGFT= ',f4.2,1x,'TEMPSG= ',f6.1,1x,&
'STAGE= ',i3,1x,'REPNUM= ',i3,1x,'EXCHANGE=',i6)
9065 format (1x,'TEMP0 = ',f14.4,2x,'REPNUM = ',i14,2x, &
'EXCHANGE# = ',i14)
9066 format (1x,'SOLVPH = ',f14.4,2x,'REPNUM = ',i14,2x, &
'EXCHANGE# = ',i14)
9071 format (1x,'SOLVE = ',f14.6,2x,'REPNUM = ',i14,2x, &
'EXCHANGE# = ',i14)
967 format(1x,'REMD_DIMENSION = ',i14,2x,'EXCHANGE# = ',i14)
968 format(1x,'MULTI-D REMD. GROUP INDEXES: ',12i5)
969 format(1x,'MULTI-D REMD. REPLICA INDEXES: ', 12i5)
#endif
9072 format(52x, 'SURFTEN = ', f14.4)
9074 format (1x,'ECAVITY= ',f14.4,2x,'EDISPER = ',f14.4)
#ifndef LES
9075 format ('|E(PBS) = ',f14.4)
#endif /* LES not defined */
9076 format (1x,'EAMBER (non-restraint) = ',f14.4)