mirror of https://gitlab.com/QEF/q-e.git
Print correct CPU time for runs of more than 100h (PG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1396 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
59d48dd531
commit
20013fd024
|
|
@ -1,3 +1,46 @@
|
|||
25 Oct 2004 removed call to check()
|
||||
workarounds for g95 bug [Gerardo]
|
||||
Print correct CPU time for runs of more than 100h (PG)
|
||||
|
||||
19 Oct 2004 Minor format changes: examples updated (GB)
|
||||
|
||||
15 Oct 2004 - small cleanup in FPMD
|
||||
- added XML-like library module (iotk_module version 2.4)
|
||||
written by Giovanni Bussi
|
||||
- added pw_export PP utility to convert restart/punch file
|
||||
to portable XML format, still experimental, to compile it:
|
||||
make export (for the time being is not included among the
|
||||
"all", make all does not compile it)
|
||||
- memory usage optimized when using SIC
|
||||
- bug fix in SIC calculation
|
||||
(CC)
|
||||
|
||||
14 Oct 2004 - ncpp2upf.f90 and cpmd2upf.f90: patch from Axel applied
|
||||
- newd.f90 in the PWNC moved to PW. The merging was already done.
|
||||
(AdC)
|
||||
- work on FPMD for the merging with CP ( grid dimension )
|
||||
- bug fix ( ion randomization )
|
||||
- SIC updated (CC)
|
||||
|
||||
13 Oct 2004 - small manual fixes (AdC)
|
||||
- small output changes (CS)
|
||||
- Several improvements of the string dynamics.
|
||||
Added a use_multistep input variable that allows fourier
|
||||
modes to be gradually included.
|
||||
Added a langevin opt_scheme in which the string performs
|
||||
a langevin dynamics in the path space.
|
||||
In the langevin scheme a canonical sampling of the initial
|
||||
and final configurations can also be done "on the fly"
|
||||
setting first_last_opt=.TRUE. (C.S.)
|
||||
- Fixed some small bugs in the reset history procedure (C.S.)
|
||||
|
||||
11 Oct 2004 bug fix for projected-DOS calculation in lda+U case (SF)
|
||||
BUG FIXED in NON COLLINEAR case: in non collinear case the
|
||||
inversion symmetry is not always present because of the
|
||||
presence of magnetic field in the Hamiltonian. So in case
|
||||
of nosym the generation of points in -K (recipr. space)
|
||||
must not be excluded (AMC)
|
||||
|
||||
10 Oct 2004 - Add an extra input variable rc for PAW calculation (in efg.x)
|
||||
to be able to specify the radius of the augmentation region for
|
||||
atom type i and orbital momentum l rc(i,l)
|
||||
|
|
@ -22,6 +65,8 @@
|
|||
In the present status it require both V(excited) and V(GS)
|
||||
to be defined in the preceeding SCF calculation. (SdG)
|
||||
|
||||
06 Oct 2004 confuigure: revert default to dynamic linking [Gerardo]
|
||||
|
||||
28 Sep 2004 release.sh script updated: Raman/ added (PG)
|
||||
SUN compilation problem in mp.f90 (PG)
|
||||
More cleanup of parallel variables and pwcom/phcom references.
|
||||
|
|
|
|||
|
|
@ -186,7 +186,7 @@ SUBROUTINE print_this_clock( n )
|
|||
REAL(KIND=DP) :: scnds
|
||||
INTEGER :: n
|
||||
REAL(KIND=DP) :: elapsed_cpu_time, nsec
|
||||
INTEGER :: nhour, nmin
|
||||
INTEGER :: nday, nhour, nmin
|
||||
!
|
||||
!
|
||||
IF ( t0(n) == notrunning ) THEN
|
||||
|
|
@ -216,12 +216,18 @@ SUBROUTINE print_this_clock( n )
|
|||
#endif
|
||||
#endif
|
||||
IF ( n == 1 ) THEN
|
||||
! ... The first clock is written as hour/min/sec
|
||||
nhour = elapsed_cpu_time / 3600
|
||||
nmin = ( elapsed_cpu_time - 3600 * nhour ) / 60
|
||||
nsec = ( elapsed_cpu_time - 3600 * nhour ) - 60 * nmin
|
||||
! ... The first clock is written as days/hour/min/sec
|
||||
nday = elapsed_cpu_time / 86400
|
||||
nsec = elapsed_cpu_time - 86400 * nday
|
||||
nhour = nsec / 3600
|
||||
nsec = nsec - 3600 * nhour
|
||||
nmin = nsec / 60
|
||||
nsec = nsec - 60 * nmin
|
||||
!
|
||||
IF ( nhour > 0 ) THEN
|
||||
IF ( nday > 0 ) THEN
|
||||
WRITE( stdout, '(5X,A12," : ",3X,I2,"d",3X,I2,"h",I2, "m CPU time"/)')&
|
||||
clock_label(n), nday, nhour, nmin
|
||||
ELSE IF ( nhour > 0 ) THEN
|
||||
WRITE( stdout, '(5X,A12," : ",3X,I2,"h",I2,"m CPU time"/)') &
|
||||
clock_label(n), nhour, nmin
|
||||
ELSE IF ( nmin > 0 ) THEN
|
||||
|
|
|
|||
|
|
@ -7,145 +7,146 @@
|
|||
!
|
||||
!-----------------------------------------------------------------------
|
||||
subroutine print_clock_ph
|
||||
!-----------------------------------------------------------------------
|
||||
!-----------------------------------------------------------------------
|
||||
|
||||
USE io_global, ONLY : stdout
|
||||
use pwcom
|
||||
USE kinds, only : DP
|
||||
use phcom
|
||||
implicit none
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('PHONON')
|
||||
WRITE( stdout, * ) ' INITIALIZATION: '
|
||||
call print_clock ('phq_setup')
|
||||
call print_clock ('phq_init')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('phq_init')
|
||||
if (nlcc_any) call print_clock ('set_drhoc')
|
||||
call print_clock ('init_vloc')
|
||||
call print_clock ('init_us_1')
|
||||
!call print_clock ('init_us_2')
|
||||
call print_clock ('newd')
|
||||
call print_clock ('dvanqq')
|
||||
call print_clock ('drho')
|
||||
if ((epsil.or.zue).and.okvan) call print_clock ('cmpt_qdipol')
|
||||
|
||||
if(epsil) then
|
||||
USE io_global, ONLY : stdout
|
||||
USE us, only: okvan
|
||||
USE control_ph
|
||||
USE nlcc_ph, ONLY: nlcc_any
|
||||
implicit none
|
||||
!
|
||||
WRITE( stdout, * )
|
||||
WRITE( stdout, * ) ' DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:'
|
||||
call print_clock ('solve_e')
|
||||
call print_clock ('dielec')
|
||||
call print_clock ('zstar_eu')
|
||||
call print_clock ('PHONON')
|
||||
WRITE( stdout, * ) ' INITIALIZATION: '
|
||||
call print_clock ('phq_setup')
|
||||
call print_clock ('phq_init')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('phq_init')
|
||||
if (nlcc_any) call print_clock ('set_drhoc')
|
||||
call print_clock ('init_vloc')
|
||||
call print_clock ('init_us_1')
|
||||
!call print_clock ('init_us_2')
|
||||
call print_clock ('newd')
|
||||
call print_clock ('dvanqq')
|
||||
call print_clock ('drho')
|
||||
if ((epsil.or.zue).and.okvan) call print_clock ('cmpt_qdipol')
|
||||
|
||||
if(epsil) then
|
||||
WRITE( stdout, * )
|
||||
WRITE( stdout, * ) ' DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:'
|
||||
call print_clock ('solve_e')
|
||||
call print_clock ('dielec')
|
||||
call print_clock ('zstar_eu')
|
||||
#ifdef TIMING_ZSTAR_US
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('zstar_eu_us')
|
||||
call print_clock ('zstar_us_1')
|
||||
call print_clock ('zstar_us_2')
|
||||
call print_clock ('zstar_us_3')
|
||||
call print_clock ('zstar_us_4')
|
||||
call print_clock ('zstar_us_5')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('zstar_eu_us')
|
||||
call print_clock ('zstar_us_1')
|
||||
call print_clock ('zstar_us_2')
|
||||
call print_clock ('zstar_us_3')
|
||||
call print_clock ('zstar_us_4')
|
||||
call print_clock ('zstar_us_5')
|
||||
#endif
|
||||
#ifdef TIMING_ADD_DKMDS
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('add_dkmds')
|
||||
call print_clock ('add_dkmds1')
|
||||
call print_clock ('add_dkmds2')
|
||||
call print_clock ('add_dkmds3')
|
||||
call print_clock ('add_dkmds4')
|
||||
call print_clock ('add_dkmds5')
|
||||
call print_clock ('add_dkmds6')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('add_dkmds')
|
||||
call print_clock ('add_dkmds1')
|
||||
call print_clock ('add_dkmds2')
|
||||
call print_clock ('add_dkmds3')
|
||||
call print_clock ('add_dkmds4')
|
||||
call print_clock ('add_dkmds5')
|
||||
call print_clock ('add_dkmds6')
|
||||
#endif
|
||||
endif
|
||||
if(trans) then
|
||||
endif
|
||||
if(trans) then
|
||||
WRITE( stdout, * )
|
||||
WRITE( stdout, * ) ' DYNAMICAL MATRIX:'
|
||||
call print_clock ('dynmat0')
|
||||
call print_clock ('phqscf')
|
||||
call print_clock ('dynmatrix')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('phqscf')
|
||||
call print_clock ('solve_linter')
|
||||
call print_clock ('drhodv')
|
||||
if (zue) call print_clock('add_zstar_ue')
|
||||
if (zue) call print_clock('add_zstar_1')
|
||||
if (zue.and.okvan) call print_clock('add_zstar_us')
|
||||
endif
|
||||
WRITE( stdout, * )
|
||||
WRITE( stdout, * ) ' DYNAMICAL MATRIX:'
|
||||
call print_clock ('dynmat0')
|
||||
call print_clock ('phqscf')
|
||||
call print_clock ('dynmatrix')
|
||||
call print_clock ('dynmat_us')
|
||||
call print_clock ('addusdynmat1')
|
||||
call print_clock ('d2ionq')
|
||||
if (nlcc_any) call print_clock ('dynmatcc')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('dynmat_us')
|
||||
call print_clock ('addusdynmat')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('phqscf')
|
||||
call print_clock ('solve_linter')
|
||||
call print_clock ('drhodv')
|
||||
if (zue) call print_clock('add_zstar_ue')
|
||||
if (zue) call print_clock('add_zstar_1')
|
||||
if (zue.and.okvan) call print_clock('add_zstar_us')
|
||||
endif
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('dynmat0')
|
||||
call print_clock ('dynmat_us')
|
||||
call print_clock ('addusdynmat1')
|
||||
call print_clock ('d2ionq')
|
||||
if (nlcc_any) call print_clock ('dynmatcc')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('dynmat_us')
|
||||
call print_clock ('addusdynmat')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('phqscf')
|
||||
call print_clock ('solve_linter')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('solve_linter')
|
||||
call print_clock ('dvqpsi_us')
|
||||
call print_clock ('ortho')
|
||||
call print_clock ('cgsolve')
|
||||
call print_clock ('incdrhoscf')
|
||||
call print_clock ('addusddens')
|
||||
call print_clock ('vpsifft')
|
||||
call print_clock ('dv_of_drho')
|
||||
call print_clock ('mix_pot')
|
||||
call print_clock ('ef_shift')
|
||||
call print_clock ('localdos')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('solve_linter')
|
||||
call print_clock ('dvqpsi_us')
|
||||
call print_clock ('ortho')
|
||||
call print_clock ('cgsolve')
|
||||
call print_clock ('incdrhoscf')
|
||||
call print_clock ('addusddens')
|
||||
call print_clock ('vpsifft')
|
||||
call print_clock ('dv_of_drho')
|
||||
call print_clock ('mix_pot')
|
||||
call print_clock ('ef_shift')
|
||||
call print_clock ('localdos')
|
||||
#ifdef __PARA
|
||||
call print_clock ('psymdvscf')
|
||||
call print_clock ('psymdvscf')
|
||||
#else
|
||||
call print_clock ('symdvscf')
|
||||
call print_clock ('symdvscf')
|
||||
#endif
|
||||
call print_clock ('newdq')
|
||||
call print_clock ('adddvscf')
|
||||
call print_clock ('newdq')
|
||||
call print_clock ('adddvscf')
|
||||
|
||||
|
||||
call print_clock ('drhodvus')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('dvqpsi_us')
|
||||
call print_clock ('drhodvus')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('dvqpsi_us')
|
||||
|
||||
call print_clock ('dvqpsi_us_on')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('cgsolve')
|
||||
call print_clock ('dvqpsi_us_on')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('cgsolve')
|
||||
|
||||
call print_clock ('ch_psi')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('ch_psi')
|
||||
call print_clock ('first')
|
||||
call print_clock ('h_psiq')
|
||||
call print_clock ('ch_psi')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('ch_psi')
|
||||
call print_clock ('first')
|
||||
call print_clock ('h_psiq')
|
||||
|
||||
call print_clock ('last')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('h_psiq')
|
||||
call print_clock ('firstfft')
|
||||
call print_clock ('product')
|
||||
call print_clock ('secondfft')
|
||||
call print_clock ('last')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('h_psiq')
|
||||
call print_clock ('firstfft')
|
||||
call print_clock ('product')
|
||||
call print_clock ('secondfft')
|
||||
|
||||
call print_clock ('add_vuspsi')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('incdrhoscf')
|
||||
call print_clock ('add_vuspsi')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('incdrhoscf')
|
||||
|
||||
call print_clock ('addusdbec')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('drhodvus')
|
||||
call print_clock ('addusdbec')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('drhodvus')
|
||||
|
||||
call print_clock ('addusddort')
|
||||
WRITE( stdout, * )
|
||||
WRITE( stdout, * ) ' General routines'
|
||||
call print_clock ('ccalbec')
|
||||
call print_clock ('cft3')
|
||||
call print_clock ('cft3s')
|
||||
call print_clock ('cinterpolate')
|
||||
call print_clock ('davcio')
|
||||
call print_clock ('write_rec')
|
||||
WRITE( stdout, * )
|
||||
call print_clock ('addusddort')
|
||||
WRITE( stdout, * )
|
||||
WRITE( stdout, * ) ' General routines'
|
||||
call print_clock ('ccalbec')
|
||||
call print_clock ('cft3')
|
||||
call print_clock ('cft3s')
|
||||
call print_clock ('cinterpolate')
|
||||
call print_clock ('davcio')
|
||||
call print_clock ('write_rec')
|
||||
WRITE( stdout, * )
|
||||
#ifdef __PARA
|
||||
WRITE( stdout, * ) ' Parallel routines'
|
||||
call print_clock ('reduce')
|
||||
call print_clock ('poolreduce')
|
||||
WRITE( stdout, * ) ' Parallel routines'
|
||||
call print_clock ('reduce')
|
||||
call print_clock ('poolreduce')
|
||||
#endif
|
||||
return
|
||||
return
|
||||
end subroutine print_clock_ph
|
||||
|
|
|
|||
28
TODO
28
TODO
|
|
@ -1,22 +1,22 @@
|
|||
TODO LIST - 7 Sept 2004
|
||||
TODO LIST - 25 Oct 2004
|
||||
(does not include new developments!)
|
||||
|
||||
INSTALLATION/PORTING
|
||||
|
||||
- expand configure to cover as many configurations as possible
|
||||
|
||||
- __FUJITSU vs FUJ64, SUN, HITACHI
|
||||
- __FUJITSU vs FUJ64, HITACHI, NEC-SX5
|
||||
|
||||
COMMON
|
||||
|
||||
- adding/removing/modifying input variables is way too complex
|
||||
- adding/removing/modifying input variables is too complex
|
||||
|
||||
- time steps in fs (both in input and in output)
|
||||
|
||||
- data files: modifying their format (e.g. adding a variable)
|
||||
is way too complex right now
|
||||
add version information for future compatibility
|
||||
what is the status of file compatibility between PW and CP/FPMD?
|
||||
is not documented and way too complex right now
|
||||
Add version information for future compatibility
|
||||
What is the status of file compatibility between PW and CP/FPMD?
|
||||
|
||||
- fix shift in eigenvalues between CP/FPMD and PW
|
||||
The eigenvalues should be the same
|
||||
|
|
@ -49,13 +49,13 @@ COMMON
|
|||
|
||||
PW
|
||||
|
||||
- cleanup of parallel stuff: removal of old-style variables
|
||||
What about SHMEM ?
|
||||
- cleanup of parallel stuff: finish removal of old-style variables
|
||||
Put SHMEM stuff into a single module (low priority) ?
|
||||
|
||||
- remove iswitch, replace with existing (minus_q, lscf)
|
||||
or new logical variables
|
||||
|
||||
- maximize merge of colinear (PW) and with noncolinear (PWNC) code
|
||||
- maximize merge of colinear (PW) and noncolinear (PWNC) code
|
||||
|
||||
- add traceback in error (error_handler module)
|
||||
|
||||
|
|
@ -96,7 +96,8 @@ PW
|
|||
POSTPROCESSING
|
||||
|
||||
- complete postprocessing in Gamma case
|
||||
- postprocessing with CP/FPMD
|
||||
|
||||
- postprocessing with CP/FPMD?
|
||||
|
||||
- stm_wfc_matching not working
|
||||
|
||||
|
|
@ -108,8 +109,11 @@ POSTPROCESSING
|
|||
|
||||
PH, D3, Gamma, Raman
|
||||
|
||||
- simplified phonon dispersion: phonon might read the same input as PWi
|
||||
and read specific input data in the &phonon namelist
|
||||
- Bug with 4-dimensional irreps is still there!
|
||||
|
||||
- finish simplification of phonon dispersion calculation:
|
||||
move all phonon-specific stuff (symmetry etc) from
|
||||
pw into phonon?
|
||||
|
||||
- same input for Gamma and PH; Gamma output compatible with Raman
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue