comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

allow FARMING to have a restart file name depending on the project name of

Browse source 
input driven. Added a &RESTART print_key section and a RESTART_FILE_NAME keyword.
Moved RESTART logical flag to DO_RESTART.


svn-origin-rev: 10784
This commit is contained in:
Teodoro Laino 2010-12-22 08:13:21 +00:00
parent b4f25c59df
commit 22d810e1bd
6 changed files with 219 additions and 182 deletions
Download patch file Download diff file Expand all files Collapse all files

14
src/cp2k_runs.F
View file

@ -16,7 +16,6 @@ MODULE cp2k_runs
cp2k_year,&
enable_color_tags
USE cp_files, ONLY: close_file,&
get_unit_number,&
open_file
USE cp_output_handling, ONLY: cp_add_iter_level,&
cp_print_key_finished_output,&
@ -473,9 +472,9 @@ CONTAINS
TYPE(section_type), POINTER :: g_section
TYPE(section_vals_type), POINTER :: g_data
! the primus of all slaves, talks to the master on topics concerning all slaves
failure=.FALSE.
! the primus of all slaves, talks to the master on topics concerning all slaves
CALL timeset(routineN,handle)
NULLIFY(my_parser,g_section,g_data,default_units)
@ -598,12 +597,13 @@ CONTAINS
ENDIF
! and write the restart now, that's the point where the next job starts, even if this one is running
IF (para_env%ionode) THEN
iunit=get_unit_number()
OPEN(UNIT=iunit,FILE="RESTARTFARM")
iunit=cp_print_key_unit_nr(logger,root_section,"FARMING%RESTART",&
extension=".restart",error=error)
IF (iunit>0) THEN
WRITE(iunit,*) i_job_to_restart
CLOSE(UNIT=iunit)
ENDIF
CALL cp_print_key_finished_output(iunit,logger,root_section,"FARMING%RESTART",error=error)
! this is the job range to be executed.
ijob_start=farming_env%restart_n
@ -611,7 +611,7 @@ CONTAINS
IF (output_unit>0 .AND. ijob_end-ijob_start<0) THEN
WRITE(output_unit,FMT="(T2,A)") "FARMING| --- WARNING --- NO JOBS NEED EXECUTION ? "
WRITE(output_unit,FMT="(T2,A)") "FARMING| is the cycle keyword required ?"
WRITE(output_unit,FMT="(T2,A)") "FARMING| or is a stray RESTARTFARM present ?"
WRITE(output_unit,FMT="(T2,A)") "FARMING| or is a stray RESTART file present ?"
WRITE(output_unit,FMT="(T2,A)") "FARMING| or is the group_size requested smaller than the number of CPUs?"
ENDIF

350
src/farming_methods.F
View file

@ -7,6 +7,7 @@
MODULE farming_methods
USE cp_files, ONLY: get_unit_number
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_generate_filename,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE f77_blas
@ -113,187 +114,202 @@ CONTAINS
INTEGER :: i, iunit, n_rep_val, &
num_slaves, output_unit, stat
INTEGER, DIMENSION(:), POINTER :: dependencies, i_vals
LOGICAL :: failure, has_dep
LOGICAL :: explicit, failure, has_dep
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: farming_section, jobs_section
TYPE(section_vals_type), POINTER :: farming_section, &
jobs_section, print_key
failure=.FALSE.
NULLIFY(farming_section, jobs_section, print_key, logger, dependencies, i_vals)
logger => cp_error_get_logger(error)
farming_env%group_size_wish_set=.FALSE.
farming_env%ngroup_wish_set =.FALSE.
farming_section => section_vals_get_subs_vals(root_section,"FARMING",&
error=error)
farming_env%group_size_wish_set=.FALSE.
farming_env%ngroup_wish_set =.FALSE.
farming_section => section_vals_get_subs_vals(root_section,"FARMING",&
error=error)
IF (ASSOCIATED(farming_env%group_partition)) THEN
DEALLOCATE(farming_env%group_partition,stat=stat)
CPPostconditionNoFail(stat==0,cp_warning_level,routineP,error)
END IF
IF (ASSOCIATED(farming_env%group_partition)) THEN
DEALLOCATE(farming_env%group_partition,stat=stat)
CPPostconditionNoFail(stat==0,cp_warning_level,routineP,error)
END IF
! The following input order is used
! 1) GROUP_PARTITION
! 2) NGROUP
! 3) GROUP_SIZE (default 8)
CALL section_vals_val_get(farming_section,"GROUP_PARTITION",&
n_rep_val=n_rep_val,error=error)
IF (n_rep_val>0) THEN
CALL section_vals_val_get(farming_section,"GROUP_PARTITION",&
i_vals=i_vals,error=error)
ALLOCATE(farming_env%group_partition(0:SIZE(i_vals)-1))
farming_env%group_partition(:)=i_vals
farming_env%ngroup_wish_set=.TRUE.
farming_env%ngroup_wish=SIZE(i_vals)
ELSE
CALL section_vals_val_get(farming_section,"NGROUP",&
n_rep_val=n_rep_val,error=error)
IF (n_rep_val>0) THEN
CALL section_vals_val_get(farming_section,"NGROUP",&
i_val=farming_env%ngroup_wish,error=error)
farming_env%ngroup_wish_set=.TRUE.
ELSE
CALL section_vals_val_get(farming_section,"GROUP_SIZE",&
i_val=farming_env%group_size_wish,error=error)
farming_env%group_size_wish_set=.TRUE.
END IF
END IF
! The following input order is used
! 1) GROUP_PARTITION
! 2) NGROUP
! 3) GROUP_SIZE (default 8)
CALL section_vals_val_get(farming_section,"GROUP_PARTITION",&
n_rep_val=n_rep_val,error=error)
IF (n_rep_val>0) THEN
CALL section_vals_val_get(farming_section,"GROUP_PARTITION",&
i_vals=i_vals,error=error)
ALLOCATE(farming_env%group_partition(0:SIZE(i_vals)-1))
farming_env%group_partition(:)=i_vals
farming_env%ngroup_wish_set=.TRUE.
farming_env%ngroup_wish=SIZE(i_vals)
ELSE
CALL section_vals_val_get(farming_section,"NGROUP",&
n_rep_val=n_rep_val,error=error)
IF (n_rep_val>0) THEN
CALL section_vals_val_get(farming_section,"NGROUP",&
i_val=farming_env%ngroup_wish,error=error)
farming_env%ngroup_wish_set=.TRUE.
ELSE
CALL section_vals_val_get(farming_section,"GROUP_SIZE",&
i_val=farming_env%group_size_wish,error=error)
farming_env%group_size_wish_set=.TRUE.
END IF
END IF
CALL section_vals_val_get(farming_section,"RESTART_FILE_NAME",&
explicit=explicit,error=error)
IF (explicit) THEN
CALL section_vals_val_get(farming_section,"RESTART_FILE_NAME",&
c_val=farming_env%restart_file_name,error=error)
ELSE
print_key => section_vals_get_subs_vals(farming_section,"RESTART",error=error)
farming_env%restart_file_name=cp_print_key_generate_filename(logger,print_key,extension=".restart",&
my_local=.FALSE., error=error)
END IF
CALL section_vals_val_get(farming_section,"RESTART",&
l_val=farming_env%restart,error=error)
CALL section_vals_val_get(farming_section,"MAX_JOBS_PER_GROUP",&
i_val=farming_env%max_steps,error=error)
CALL section_vals_val_get(farming_section,"CYCLE",&
l_val=farming_env%cycle,error=error)
CALL section_vals_val_get(farming_section,"WAIT_TIME",&
r_val=farming_env%wait_time,error=error)
CALL section_vals_val_get(farming_section,"DO_RESTART",&
l_val=farming_env%restart,error=error)
CALL section_vals_val_get(farming_section,"MAX_JOBS_PER_GROUP",&
i_val=farming_env%max_steps,error=error)
CALL section_vals_val_get(farming_section,"CYCLE",&
l_val=farming_env%cycle,error=error)
CALL section_vals_val_get(farming_section,"WAIT_TIME",&
r_val=farming_env%wait_time,error=error)
CALL section_vals_val_get(farming_section,"MASTER_SLAVE",&
l_val=farming_env%master_slave,error=error)
CALL section_vals_val_get(farming_section,"MASTER_SLAVE",&
l_val=farming_env%master_slave,error=error)
jobs_section => section_vals_get_subs_vals(farming_section,"JOB",error=error)
CALL section_vals_get(jobs_section,n_repetition=farming_env % njobs,error=error)
ALLOCATE(farming_env%Job(farming_env % njobs),STAT=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
CALL init_job_type(farming_env%job)
jobs_section => section_vals_get_subs_vals(farming_section,"JOB",error=error)
CALL section_vals_get(jobs_section,n_repetition=farming_env % njobs,error=error)
ALLOCATE(farming_env%Job(farming_env % njobs),STAT=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
CALL init_job_type(farming_env%job)
IF (.NOT. failure) THEN
has_dep=.FALSE.
DO i=1,farming_env%njobs
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="DIRECTORY",c_val=farming_env%Job(i)%cwd,error=error)
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="INPUT_FILE_NAME",c_val=farming_env%Job(i)%input,error=error)
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="OUTPUT_FILE_NAME",c_val=farming_env%Job(i)%output,error=error)
IF (.NOT. failure) THEN
has_dep=.FALSE.
DO i=1,farming_env%njobs
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="DIRECTORY",c_val=farming_env%Job(i)%cwd,error=error)
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="INPUT_FILE_NAME",c_val=farming_env%Job(i)%input,error=error)
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="OUTPUT_FILE_NAME",c_val=farming_env%Job(i)%output,error=error)
! if job id is not specified the job id is the index
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="JOB_ID",n_rep_val=n_rep_val,error=error)
IF (n_rep_val==0) THEN
farming_env%Job(i)%id=i
ELSE
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="JOB_ID",i_val=farming_env%Job(i)%id,error=error)
ENDIF
! if job id is not specified the job id is the index
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="JOB_ID",n_rep_val=n_rep_val,error=error)
IF (n_rep_val==0) THEN
farming_env%Job(i)%id=i
ELSE
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="JOB_ID",i_val=farming_env%Job(i)%id,error=error)
ENDIF
! get dependencies
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="DEPENDENCIES",n_rep_val=n_rep_val,error=error)
IF (n_rep_val==0) THEN
ALLOCATE(farming_env%Job(i)%dependencies(0))
ELSE
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="DEPENDENCIES",i_vals=dependencies,error=error)
ALLOCATE(farming_env%Job(i)%dependencies(SIZE(dependencies,1)))
farming_env%Job(i)%dependencies=dependencies
IF (SIZE(dependencies,1).NE.0) has_dep=.TRUE.
ENDIF
END DO
END IF
! get dependencies
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="DEPENDENCIES",n_rep_val=n_rep_val,error=error)
IF (n_rep_val==0) THEN
ALLOCATE(farming_env%Job(i)%dependencies(0))
ELSE
CALL section_vals_val_get(jobs_section,i_rep_section=i,&
keyword_name="DEPENDENCIES",i_vals=dependencies,error=error)
ALLOCATE(farming_env%Job(i)%dependencies(SIZE(dependencies,1)))
farming_env%Job(i)%dependencies=dependencies
IF (SIZE(dependencies,1).NE.0) has_dep=.TRUE.
ENDIF
END DO
END IF
IF (has_dep) THEN
CPPostcondition(farming_env%master_slave,cp_failure_level,routineP,error,failure)
CPPostcondition(.NOT.farming_env%cycle,cp_failure_level,routineP,error,failure)
ENDIF
IF (.NOT. failure) THEN
logger => cp_error_get_logger(error)
output_unit=cp_print_key_unit_nr(logger,farming_section,"PROGRAM_RUN_INFO",&
extension=".log",error=error)
! master slave not supported
IF (para_env%num_pe==1) THEN
farming_env%master_slave=.FALSE.
WRITE(output_unit,FMT="(T2,A)") "FARMING| Master-slave setup not support for serial runs"
ENDIF
IF (farming_env%master_slave) THEN
num_slaves=para_env%num_pe-1
ELSE
num_slaves=para_env%num_pe
ENDIF
IF (output_unit > 0) THEN
WRITE(output_unit,FMT="(T2,A,T71,I10)") "FARMING| Number of jobs found",farming_env%njobs
IF (farming_env%ngroup_wish_set) THEN
WRITE(output_unit,FMT="(T2,A,T71,I10)") "FARMING| Ngroup wish:",farming_env%ngroup_wish
IF (ASSOCIATED(farming_env%group_partition)) THEN
WRITE(output_unit,FMT="(T2,A)",ADVANCE="NO") "FARMING| User partition:"
DO i=0,SIZE(farming_env%group_partition)-1
IF (MODULO(i,4)==0) WRITE(output_unit,*)
WRITE(output_unit,FMT='(I4)',ADVANCE="NO") farming_env%group_partition(i)
END DO
WRITE(output_unit,*)
IF (SUM(farming_env%group_partition).NE.num_slaves) THEN
WRITE(output_unit,FMT="(T2,A,T61,I10,T71,I10)") &
"FARMING| WARNING : group partition CPUs not equal to the available number (ignoring master) ", &
num_slaves, SUM(farming_env%group_partition)
WRITE(output_unit,FMT="(T2,A)") "FARMING| partition data ignored" ! any better idea ??
DEALLOCATE(farming_env%group_partition)
ENDIF
ENDIF
ENDIF
IF (farming_env%group_size_wish_set) THEN
WRITE(output_unit,FMT="(T2,A,T71,I10)") "FARMING| Group size wish:", &
farming_env%group_size_wish
ENDIF
WRITE(output_unit,FMT="(T2,A,T71,I10)") "FARMING| Max steps :",farming_env%max_steps
IF (farming_env%cycle) THEN
text="YES"
ELSE
text=" NO"
ENDIF
WRITE(output_unit,FMT="(T2,A,T78,A3)") "FARMING| Cyclic jobs execution:",text
IF (farming_env%restart) THEN
text="YES"
ELSE
text=" NO"
ENDIF
WRITE(output_unit,FMT="(T2,A,T78,A3)") "FARMING| Restarting farm:",text
farming_env%restart_n = 1
IF (farming_env%restart) THEN
iunit=get_unit_number()
OPEN(UNIT=iunit,FILE="RESTARTFARM",IOSTAT=stat)
IF (stat==0) THEN
READ(UNIT=iunit,FMT=*,IOSTAT=stat) farming_env%restart_n
IF (stat/=0) THEN
WRITE(output_unit,"(T2,A)") &
"FARMING| ---- WARNING ---- failed to read from RESTARTFARM, starting at 1"
ELSE
WRITE(output_unit,"(T2,A,T71,I10)") &
"FARMING| restarting from RESTARTFARM, starting at ",farming_env%restart_n
ENDIF
ELSE
WRITE(output_unit,"(T2,A)") &
"FARMING| ---- WARNING ---- failed to open RESTARTFARM, starting at 1"
ENDIF
CLOSE(iunit,IOSTAT=stat)
ENDIF
CALL cp_print_key_finished_output(output_unit,logger,farming_section,&
"PROGRAM_RUN_INFO", error=error)
ENDIF
IF (has_dep) THEN
CPPostcondition(farming_env%master_slave,cp_failure_level,routineP,error,failure)
CPPostcondition(.NOT.farming_env%cycle,cp_failure_level,routineP,error,failure)
ENDIF
CALL mp_bcast(farming_env%restart_n,para_env%source,para_env%group)
IF (.NOT. failure) THEN
output_unit=cp_print_key_unit_nr(logger,farming_section,"PROGRAM_RUN_INFO",&
extension=".log",error=error)
! master slave not supported
IF (para_env%num_pe==1) THEN
farming_env%master_slave=.FALSE.
WRITE(output_unit,FMT="(T2,A)") "FARMING| Master-slave setup not support for serial runs"
ENDIF
IF (farming_env%master_slave) THEN
num_slaves=para_env%num_pe-1
ELSE
num_slaves=para_env%num_pe
ENDIF
IF (output_unit > 0) THEN
WRITE(output_unit,FMT="(T2,A,T71,I10)") "FARMING| Number of jobs found",farming_env%njobs
IF (farming_env%ngroup_wish_set) THEN
WRITE(output_unit,FMT="(T2,A,T71,I10)") "FARMING| Ngroup wish:",farming_env%ngroup_wish
IF (ASSOCIATED(farming_env%group_partition)) THEN
WRITE(output_unit,FMT="(T2,A)",ADVANCE="NO") "FARMING| User partition:"
DO i=0,SIZE(farming_env%group_partition)-1
IF (MODULO(i,4)==0) WRITE(output_unit,*)
WRITE(output_unit,FMT='(I4)',ADVANCE="NO") farming_env%group_partition(i)
END DO
WRITE(output_unit,*)
IF (SUM(farming_env%group_partition).NE.num_slaves) THEN
WRITE(output_unit,FMT="(T2,A,T61,I10,T71,I10)") &
"FARMING| WARNING : group partition CPUs not equal to the available number (ignoring master) ", &
num_slaves, SUM(farming_env%group_partition)
WRITE(output_unit,FMT="(T2,A)") "FARMING| partition data ignored" ! any better idea ??
DEALLOCATE(farming_env%group_partition)
ENDIF
ENDIF
ENDIF
IF (farming_env%group_size_wish_set) THEN
WRITE(output_unit,FMT="(T2,A,T71,I10)") "FARMING| Group size wish:", &
farming_env%group_size_wish
ENDIF
WRITE(output_unit,FMT="(T2,A,T71,I10)") "FARMING| Max steps :",farming_env%max_steps
IF (farming_env%cycle) THEN
text="YES"
ELSE
text=" NO"
ENDIF
WRITE(output_unit,FMT="(T2,A,T78,A3)") "FARMING| Cyclic jobs execution:",text
IF (farming_env%restart) THEN
text="YES"
ELSE
text=" NO"
ENDIF
WRITE(output_unit,FMT="(T2,A,T78,A3)") "FARMING| Restarting farm:",text
farming_env%restart_n = 1
IF (farming_env%restart) THEN
iunit=get_unit_number()
OPEN(UNIT=iunit,FILE=farming_env%restart_file_name,IOSTAT=stat)
IF (stat==0) THEN
READ(UNIT=iunit,FMT=*,IOSTAT=stat) farming_env%restart_n
IF (stat/=0) THEN
WRITE(output_unit,"(T2,A)") &
"FARMING| ---- WARNING ---- failed to read from ("//TRIM(farming_env%restart_file_name)//") starting at 1"
ELSE
WRITE(output_unit,"(T2,A)") &
"FARMING| restarting from ("//TRIM(farming_env%restart_file_name)//")"
WRITE(output_unit,"(T2,A,T71,I10)") &
"FARMING| restarting at ",farming_env%restart_n
ENDIF
ELSE
WRITE(output_unit,"(T2,A)") &
"FARMING| ---- WARNING ---- failed to open ("//TRIM(farming_env%restart_file_name)//"), starting at 1"
ENDIF
CLOSE(iunit,IOSTAT=stat)
ENDIF
CALL cp_print_key_finished_output(output_unit,logger,farming_section,&
"PROGRAM_RUN_INFO", error=error)
ENDIF
ENDIF
CALL mp_bcast(farming_env%restart_n,para_env%source,para_env%group)
END SUBROUTINE

1
src/farming_types.F
View file

@ -37,6 +37,7 @@ MODULE farming_types
LOGICAL :: CYCLE
LOGICAL :: master_slave
INTEGER, DIMENSION(:), POINTER :: group_partition ! user preference for partitioning the cpus
CHARACTER(LEN=default_path_length) :: restart_file_name ! restart file for farming
CHARACTER(LEN=default_path_length) :: cwd ! directory we started from
INTEGER :: Njobs ! how many jobs to run
INTEGER :: restart_n ! where to start

30
src/input_cp2k.F
View file

@ -38,6 +38,7 @@ MODULE input_cp2k
section_vals_get_subs_vals, section_vals_type
USE input_val_types, ONLY: char_t,&
integer_t,&
lchar_t,&
logical_t,&
real_t
USE kinds, ONLY: dp
@ -1505,13 +1506,6 @@ CONTAINS
CALL section_add_keyword(section,keyword,error=error)
CALL keyword_release(keyword,error=error)
CALL keyword_create(keyword, name="RESTART",&
description="restart a farming job (and should pick up where the previous left off)",&
usage="RESTART",default_l_val=.FALSE.,lone_keyword_l_val=.TRUE.,&
supported_feature=.TRUE.,error=error)
CALL section_add_keyword(section,keyword,error=error)
CALL keyword_release(keyword,error=error)
CALL keyword_create(keyword, name="MAX_JOBS_PER_GROUP",&
variants=(/"MAX_JOBS"/),&
description="maximum number of jobs executed per group",&
@ -1591,6 +1585,28 @@ CONTAINS
CALL section_add_subsection(section,print_key,error=error)
CALL section_release(print_key,error=error)
CALL keyword_create(keyword, name="DO_RESTART",&
description="Restart a farming job (and should pick up where the previous left off)",&
usage="DO_RESTART",default_l_val=.FALSE.,lone_keyword_l_val=.TRUE.,&
supported_feature=.TRUE.,error=error)
CALL section_add_keyword(section,keyword,error=error)
CALL keyword_release(keyword,error=error)
CALL keyword_create(keyword, name="RESTART_FILE_NAME",&
description="Name of the restart file to use for restarting a FARMING run. If not "//&
"specified the name is determined from PROJECT name.",&
usage="RESTART_FILE_NAME <FILENAME>", type_of_var=lchar_t,&
error=error)
CALL section_add_keyword(section,keyword,error=error)
CALL keyword_release(keyword,error=error)
CALL cp_print_key_section_create(print_key,"RESTART",&
description="controls the printing of the restart for FARMING.",&
print_level=low_print_level,add_last=add_last_numeric,filename="FARMING",&
supported_feature=.TRUE.,error=error)
CALL section_add_subsection(section,print_key,error=error)
CALL section_release(print_key,error=error)
END SUBROUTINE create_farming_section
! *****************************************************************************

1
tests/FARMING/regtest-1/farming-5.inp
View file

@ -1,6 +1,7 @@
&GLOBAL
PROGRAM FARMING
RUN_TYPE NONE
PROJECT FARMING_TO_RESTART
&END GLOBAL
&FARMING

5
tests/FARMING/regtest-1/farming-6.inp
View file

@ -1,3 +1,5 @@
#CPQA DEPENDS farming-5.inp
&GLOBAL
PROGRAM FARMING
RUN_TYPE NONE
@ -6,7 +8,8 @@
&FARMING
NGROUP 2
! CYCLE
RESTART
RESTART_FILE_NAME FARMING_TO_RESTART-FARMING-1.restart
DO_RESTART
! MAX_JOBS_PER_GROUP 10
&JOB
DIRECTORY dir-1