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C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
program aces3
c subroutine beta()
implicit none
include 'mpif.h'
include 'aces3_version.h'
include 'int_gen_parms.h'
include 'proto_defines.h'
include 'proto_events.h'
include 'maxdim.h'
include 'blkmgr.h'
include 'trace.h'
include 'machine_types.h'
include 'parallel_info.h'
include 'dbugcom.h'
include 'hess.h'
include 'server_monitor.h'
include 'timerz.h'
include 'sial_config_params.h'
include 'checkpoint_data.h'
#ifdef ALTIX
include 'sheap.h'
#endif
integer ierr, mpierr, istat
integer mstr_is_wrkr
integer id, platoon_id, nwrkr, mem_wrkr
integer instance, sial_program_instance
integer next
integer i, j, x, y, z, n, dummy
integer n1, n2
integer proto_driver
integer str_trimlen
integer rank, company, pst_get_company
integer my_company
integer pst_get_company_rank
integer company_comm, pst_get_company_comm
integer master, pst_get_master
integer nworkers_needed, nworkers_min
integer check_malloc
integer sheap_flag
integer auto_seg_switch
integer status(MPI_STATUS_SIZE)
integer company_id
integer saveocc, savevirt, saveao
character*20 logfile
character*80 sial_program
character*80 company_string
character*80 package
character*80 tracetype
character*80 erd_fast_memcalc
character*80 debug_print
character*80 restart_program
character*80 auto_seg_algorithm
character*80 timer_param
character*80 ctrip_str
character*80 ihess_str
character*80 jhess_str
character*80 sub_str
logical company_defined
logical is_file_open
logical*8 l8false
integer jodadone
logical first
logical instab
logical really_ignore_dropmo
logical scfskip
logical dryrun_abort
logical do_restart, file_exist
logical flag
double precision t1, t2
double precision vnn, diff, avg
double precision dbuf(1)
integer i1, i2
integer*8 mpierr8, nprocs8
#ifdef ALTIX
pointer (dptr, dbuf)
#else
common dbuf
#endif
call init_machine_types()
call aces_init_rte()
call mpi_init(ierr)
#ifdef ALTIX
sheap_flag = 1
#else
sheap_flag = 0
#endif
call mpi_comm_size(mpi_comm_world, nprocs, mpierr)
call mpi_comm_rank(mpi_comm_world, me, mpierr)
c---------------------------------------------------------------------------
c Scan the ZMAT file for the MAXMEM parameter. This is needed to set
c up the heap memory that will be used.
c---------------------------------------------------------------------------
if (me .eq. 0) then
call init_params('ZMAT')
maxmem = 0
call igetparam('MAXMEM', 1, maxmem)
endif
c---------------------------------------------------------------------------
c Initial call to set up memory.
c---------------------------------------------------------------------------
call mpi_bcast(maxmem, 1, mpi_integer, 0,
* mpi_comm_world, mpierr)
if (maxmem .eq. 0) maxmem = check_malloc() * 0.8
call mem_alloc_init(maxmem, sheap_flag, ierr)
if (ierr .lt. 0) then
print *,'MEMORY ALLOCATION ERROR: maxmem = ',maxmem
call abort_job()
endif
#ifdef ALTIX
dptr = dshptr ! set dbuf pointer to shared mem.
#endif
dryrun_abort = .false.
if (me .eq. 0) then
print *,'ACESIII version, ',aces3_version,
* ' is run on ',nprocs,' processors.'
c call prt_time('Program start')
c-------------------------------------------------------------------------
c Do we have an existing JOBARC file? If not, we are doing an SCF
c from scratch.
c-------------------------------------------------------------------------
call scf_init()
c-------------------------------------------------------------------------
c Verify that we have valid combinations of parameters from the *ACES2
c section of the ZMAT file.
c-------------------------------------------------------------------------
call verify_aces2_params()
c-------------------------------------------------------------------------
c Create a ZMAT.AUTO file from the user's ZMAT, adding the defaulted
c parameters in the *SIP section.
c-------------------------------------------------------------------------
call write_zmat_auto()
call aces_ja_fin() ! close JOBARC subsystem
c--------------------------------------------------------------------------
c Initialize the parameter decoding routines.
c--------------------------------------------------------------------------
call init_params('ZMAT.AUTO')
c-------------------------------------------------------------------------
c Scan all sio files to determine whether second derivative integrals
c are needed.
c-------------------------------------------------------------------------
stabvalue = 0.0d0
instab = .true.
scfskip = .false.
really_ignore_dropmo = .false.
sial_program_instance = 1
first = .true.
10 continue
sial_program = ' '
call cgetparam('SIAL_PROGRAM', sial_program_instance,
* sial_program)
if (sial_program .ne. ' ') then
call get_sial_config_params(sial_program)
if (.not. use_2der_integrals) then
sial_program_instance = sial_program_instance + 1
go to 10
endif
endif
print *,'USE_2DER_INTEGRALS = ',use_2der_integrals
endif
call mpi_barrier(mpi_comm_world, mpierr)
calc_2der_integrals = use_2der_integrals
sial_program_instance = 0
jodadone = 0
dryrun = .true. ! 1st pass through SIAL code is a dryrun
simulator = .false.
nworkers_min = 0
server_monitor_on = .false.
c-----------------------------------------------------------------------
c Check for existence of the restart file.
c-----------------------------------------------------------------------
restart_file = 94
inquire (file='aces3.restart', exist = do_restart)
c------------------------------------------------------------------------
c Initialize checkpoint_data common block.
c------------------------------------------------------------------------
master_ckpt_unit = 93
nckpt_arrays = 0
nactive_allocate_table = 0
nactive_create_table = 0
nfree_space = 0
nfree_space_candidates = 0
restart_job = do_restart
call mpi_barrier(mpi_comm_world, mpierr)
50 continue
call reset_internal_system_data() ! restore system flags
write_hess = .false.
t1 = mpi_wtime()
if (me .eq. 0) then
c---------------------------------------------------------------------
c Set parameter defaults.
c---------------------------------------------------------------------
mstr_is_wrkr = 1
package = 'ERD'
molfile = 'MOL'
local_path = '.'
tracetype = ' '
sial_program = ' '
erd_fast_memcalc = 'NO'
debug_print = 'NO'
restart_program = ' '
auto_seg_algorithm = 'SEGMENT_OPTIMIZED'
timer_param = 'NO'
aat_database = ' '
ctrip_str = ' '
ihess_str = ' '
jhess_str = ' '
sub_str = ' '
nworkthread = 20
sip_mx_ao_segsize = 0
sip_mx_occ_segsize = 0
sip_mx_virt_segsize = 0
sip_sub_segsize = 5
sip_sub_occ_segsize = 5
sip_sub_virt_segsize = 5
sip_sub_ao_segsize = 5
reg = 0.0d0
c---------------------------------------------------------------------
c Read parameters.
c---------------------------------------------------------------------
call igetparam('MASTER_IS_WORKER', 1, mstr_is_wrkr)
call igetparam('SIP_MX_SEGSIZE', 1, sip_mx_ao_segsize)
call igetparam('SIP_MX_OCC_SEGSIZE', 1, sip_mx_occ_segsize)
call igetparam('SIP_MX_VIRT_SEGSIZE', 1, sip_mx_virt_segsize)
call cgetparam('INTEGRAL_PACKAGE', 1, package)
call cgetparam('MOLFILE', 1, molfile)
call cgetparam('LOCAL_PATH', 1, local_path)
call cgetparam('TRACE', 1, tracetype)
call cgetparam('FAST_ERD_MEMCALC', 1, erd_fast_memcalc)
call cgetparam('DEBUG_PRINT', 1, debug_print)
call igetparam('NWORKTHREAD', 1, nworkthread)
call cgetparam('AUTO_SEG_ALGORITHM', 1, auto_seg_algorithm)
call cgetparam('AAT_DATABASE', 1, aat_database)
call cgetparam('ITRIP', 1, ctrip_str)
call cgetparam('IHESS', 1, ihess_str)
call cgetparam('JHESS', 1, jhess_str)
call cgetparam('SUB', 1, sub_str)
call igetparam('SIP_SUB_SEGSIZE', 1, sip_sub_segsize)
call igetparam('SIP_SUB_OCC_SEGSIZE', 1, sip_sub_occ_segsize)
call igetparam('SIP_SUB_VIRT_SEGSIZE', 1, sip_sub_virt_segsize)
call igetparam('SIP_SUB_AO_SEGSIZE', 1, sip_sub_ao_segsize)
call rgetparam('REGULARIZER',1,reg)
call decode_fmo_params()
c-------------------------------------------------------------------------
c Strip any embedded nulls out of molfile name.
c-------------------------------------------------------------------------
do i = 1, len(molfile)
if (molfile(i:i) .eq. char(0)) molfile(i:i) = ' '
enddo
ierr = 0
if (debug_print(1:1) .eq. 'Y') then
dbg = .true.
else if (debug_print(1:1) .eq. 'N') then
dbg = .false.
else
print *,'====>> Invalid value for DEBUG_PRINT'
ierr = ierr + 1
endif
c-----------------------------------------------------------------------
c Open the restart file.
c-----------------------------------------------------------------------
open (unit=restart_file, file = 'aces3.restart')
if (first) then
maxmem = 0
call igetparam('MAXMEM', 1, maxmem)
if (do_restart) then
read (restart_file, *) restart_program
if (restart_program(1:1) .ne. ' ') then
n1 = str_trimlen(restart_program)
print *,'***** Restarting job on ',
* restart_program(1:n1),'*****'
dryrun = .false. ! skip dryrun pass on restart
c---------------------------------------------------------------------------
c Find the restart_program in the list of SIAL_PROGRAMs.
c---------------------------------------------------------------------------
do i = 1, 100
sial_program = ' '
call cgetparam('SIAL_PROGRAM', i,
* sial_program)
if (sial_program(1:1) .eq. ' ') then
print *,'Error: RESTART program not found in ',
* 'list of SIAL_PROGRAM parameters.'
call abort_job()
else
n2 = str_trimlen(sial_program)
if (sial_program(1:n2) .eq.
* restart_program(1:n1)) then
sial_program_instance = i - 1 ! step back one program
go to 60
endif
endif
enddo
60 continue
endif ! restart_program
endif ! do_restart
endif ! first
c---------------------------------------------------------------------------
c Get the next instance of the SIAL_PROGRAM parameter.
c---------------------------------------------------------------------------
if (instab .and. (.not. dryrun) ) then
c Check to see if there is an instability to follow
C Check to see if we just ran the instability sial program
sial_program = ' '
call cgetparam('SIAL_PROGRAM', sial_program_instance,
* sial_program)
if ((sial_program(1:6) .eq. 'instab') .or.
* (sial_program(1:6) .eq. 'INSTAB')) then
sial_program_instance = 1
C If we just ran instab and there was no negative eigenvalue,
C then stop checking
if (stabvalue .ge. 0.0d0) instab = .false.
scfskip = .true.
endif
C turn off the really_ignore_dropmo flag before we check to see if we need it
really_ignore_dropmo = .false.
endif
sial_program_instance = sial_program_instance + 1
sial_program = ' '
call cgetparam('SIAL_PROGRAM', sial_program_instance,
* sial_program)
if (instab) then
if ((sial_program(1:4) .eq. 'tran') .or.
* (sial_program(1:4) .eq. 'TRAN')) then
C If the next program is an integral transform and then AFTER that an instability
C check, then make sure NOT to drop mos (turn really_ignore_dropmo = .true.)
sial_program = ' '
call cgetparam('SIAL_PROGRAM', sial_program_instance+1,
* sial_program)
if ((sial_program(1:6) .eq. 'instab') .or.
* (sial_program(1:6) .eq. 'INSTAB'))
* really_ignore_dropmo = .true.
sial_program = ' '
call cgetparam('SIAL_PROGRAM', sial_program_instance,
* sial_program)
endif
endif
if ((.not. instab).and. (.not. dryrun) ) then
C If we have stopped checking for instabilities and the instab program is
C called, ignore it
if ((sial_program(1:6) .eq. 'instab') .or.
* (sial_program(1:6) .eq. 'INSTAB')) then
sial_program_instance = sial_program_instance + 1
sial_program = ' '
call cgetparam('SIAL_PROGRAM', sial_program_instance,
* sial_program)
endif
endif
if (sial_program(1:1) .eq. ' ') then
if (dryrun) then
if (dryrun_abort) then
print *,'Job requires at least ',nworkers_min,
* ' processors in COMPANY parameter to run.'
print *,'----- Aborting due to dryrun errors. ----'
jodadone = 1
endif
dryrun = .false.
scfskip = .false.
else
c---------------------------------------------------------------------------
c We have looped over the number of SIAL_PROGRAM instances. Now we
c must let xjoda do its processing, checking the JODADONE flag to
c determine whether the job is complete.
c---------------------------------------------------------------------------
if (vib_freq_calc .or. geom_opt) then
call mem_alloc_reset() ! geopt may use some heap
call check_jodadone(jodadone)
if (sial_program_instance .eq. 1) then
print *,'Error: No SIAL_PROGRAM parameter'
call abort_job()
endif
if (jodadone .eq. 0) instab = .true.
else
jodadone = 1
endif ! vib_freq
endif ! dryrun
endif ! sial_program
endif ! me .eq. 0
c----------------------------------------------------------------------------
c Send jodadone flag to all processors, check for end of job.
c---------------------------------------------------------------------------
call c_flush_stdout() ! flush joda print to stdout
call mpi_bcast(jodadone, 1, mpi_integer, 0,
* mpi_comm_world, mpierr)
call mpi_barrier(mpi_comm_world,mpierr)
if (jodadone .ne. 0) then
if (me .eq. 0) then
call prt_time('Program stop')
c----------------------------------------------------------------------------
c Remove the restart file.
c----------------------------------------------------------------------------
close (restart_file)
call f_deletefile('aces3.restart' // char(0), -1)
endif
call mpi_finalize(ierr)
stop
c return
endif
c--------------------------------------------------------------------------
c Set up memory allocation subsystem.
c--------------------------------------------------------------------------
call mpi_bcast(maxmem, 1, mpi_integer, 0,
* mpi_comm_world, mpierr)
if (maxmem .eq. 0) maxmem = check_malloc() * 0.8
c call mem_alloc_init(maxmem, sheap_flag, ierr)
if (ierr .lt. 0) then
print *,'MEMORY ALLOCATION ERROR: maxmem = ',maxmem
call abort_job()
endif
#ifdef ALTIX
dptr = dshptr ! set dbuf pointer to shared mem.
#endif
c--------------------------------------------------------------------------
c Resume parameter checking on process 0.
c--------------------------------------------------------------------------
if (me .eq. 0) then
if (sial_program(1:1) .eq. ' ') then
sial_program_instance = 1
call cgetparam('SIAL_PROGRAM', sial_program_instance,
* sial_program)
if ((sial_program(1:3) .eq. 'scf') .or.
* (sial_program(1:3) .eq. 'SCF')) then
if (scfskip) then
sial_program_instance = sial_program_instance + 1
call cgetparam('SIAL_PROGRAM', sial_program_instance,
* sial_program)
endif
endif
endif
if (sial_program(1:1) .eq. ' ') then
print *,'====>> SIAL_PROGRAM parameter is required.'
ierr = ierr + 1
else
print *,'Next SIAL program: ',sial_program
endif
c--------------------------------------------------------------------------
c Read program-specific parameters from the config file.
c--------------------------------------------------------------------------
call get_sial_config_params(sial_program)
if (really_ignore_dropmo) ignore_dropmo = .true.
c------------------------------------------------------------------------
c Write current sial_program into the restart file.
c------------------------------------------------------------------------
rewind (restart_file)
write (restart_file,*) sial_program
close (restart_file)
if (mstr_is_wrkr .eq. 0) then
master_is_worker = .false.
else
master_is_worker = .true.
endif
managers_are_workers = .true.
c----------------------------------------------------------------------
c Set up companies.
c----------------------------------------------------------------------
call init_company
company_defined = .false.
instance = 1
100 continue
company_string = ' '
call cgetparam('COMPANY', instance, company_string)
if (company_string(1:1) .ne. ' ') then
read (company_string, *) id, platoon_id, nwrkr,
* mem_wrkr
if (mem_wrkr .eq. 0) mem_wrkr = maxmem
if (no_servers) then
print *,'Overriding COMPANY parameter, using ',
* nprocs,' processes as workers.'
nwrkr = nprocs
endif
call build_company_platoon(id, platoon_id,
* nwrkr, mem_wrkr, .false., sial_program)
if (dbg) print *,'Built company ',id,' platoon ',platoon_id,
* '...'
instance = instance + 1
company_defined = .true.
go to 100
endif
if (.not. company_defined) then
print *,'====>> COMPANY parameter was not specified.'
ierr = ierr + 1
endif
if (.not. no_servers .and. nprocs .eq. 1) then
print *,'Job requires at least 2 processors to run.'
if (dryrun) then
print *,'----- Aborting due to dryrun errors. ----'
endif
call abort_job()
endif
company_string = ' '
io_company_id = 0
if (.not. no_servers) then
call cgetparam('IOCOMPANY', 1, company_string)
n = str_trimlen(company_string)
if (n .gt. 0) then
read (company_string, *) id, platoon_id, nwrkr,
* mem_wrkr
if (mem_wrkr .eq. 0) mem_wrkr = maxmem
call build_company_platoon(id, platoon_id,
* nwrkr, mem_wrkr, .true., ' ')
io_company_id = id
endif
endif
if (package(1:3) .eq. 'ERD') then
intpkg = flocke_package
else
print *,'====>> Invalid integral package: ',package
ierr = ierr + 1
endif
if (erd_fast_memcalc(1:1) .eq. 'Y') then
fast_erd_memcalc = .true.
else if (erd_fast_memcalc(1:1) .eq. 'N') then
fast_erd_memcalc = .false.
else
print *,'====>> Invalid value for FAST_ERD_MEMCALC'
ierr = ierr + 1
endif
if (auto_seg_algorithm(1:16) .eq. 'MEMORY_OPTIMIZED') then
auto_seg_switch = 1
else if (auto_seg_algorithm(1:17) .eq.
* 'SEGMENT_OPTIMIZED') then
auto_seg_switch = 2
else
print *,'====>> Invalid value for AUTO_SEG_ALGORITHM'
ierr = ierr + 1
endif
c----------------------------------------------------------------------------
c Check timer parameter. The values can be either 'YES', 'NO' or a
c sial program.
c----------------------------------------------------------------------------
next = 0
n = str_trimlen(sial_program)
200 continue
timer_param = ' '
next = next + 1
call cgetparam('TIMERS', next, timer_param)
n2 = str_trimlen(timer_param)
do_timer = .false.
if (timer_param(1:1) .eq. 'Y') then
do_timer = .true.
else if (timer_param(1:1) .ne. ' ') then
c---------------------------------------------------------------------------
c Does the timer_param match the sial_program?
c---------------------------------------------------------------------------
if (timer_param(1:n2) .eq. sial_program(1:n)) then
do_timer = .true.
else
go to 200 ! check next possible value.
endif
endif
tracelevel = 0
if (tracetype(1:12) .eq. 'CONTRACTIONS') then
tracelevel = contraction_trace
else if (tracetype(1:12) .eq. 'INSTRUCTIONS') then
tracelevel = instruction_trace
else if (tracetype(1:5) .eq. 'PROCS') then
tracelevel = proc_trace
endif
iworker_type = direct_integral_worker
cworker_type = sip_contraction_worker
algorithm_flag = 3
c-------------------------------------------------------------------
c Read basis data from the molfile.
c-------------------------------------------------------------------
if (sial_program(1:3) .eq. 'scf' .or.
* sial_program(1:3) .eq. 'SCF') then
if_scf = .true.
#ifdef AIX
stack_algorithm_type = 1 ! avoids comm subsystem mem exhaustion
#else
stack_algorithm_type = 2
#endif
else
if_scf = .false.
stack_algorithm_type = 1
endif
if (sial_program(1:5) .eq. 'guess' .or.
& sial_program(1:5) .eq. 'GUESS') then
init_scf = .true.
#ifdef AIX
stack_algorithm_type = 1 ! avoids comm subsystem mem exhaustion
#else
stack_algorithm_type = 2
#endif
else
init_scf = .false.
stack_algorithm_type = 1
endif
first = .false.
call init_data()
call joda_prep()
if (sip_mx_occ_segsize.lt.1.or.
& sip_mx_virt_segsize.lt.1.or.
& sip_mx_ao_segsize.lt.1) then
c o This will crash if it cannot find segment sizes.
saveocc = sip_mx_occ_segsize
savevirt = sip_mx_virt_segsize
saveao = sip_mx_ao_segsize
call det_segsizes(auto_seg_switch, nprocs)
if (saveocc .gt. 0) sip_mx_occ_segsize = saveocc
if (savevirt .gt. 0) sip_mx_virt_segsize = savevirt
if (saveao .gt. 0) sip_mx_ao_segsize = saveao
end if
c----------------------------------------------------------------------
c Define some SIAL-accessible parameter values.
c----------------------------------------------------------------------
if (ctrip_str .eq. ' ') then
itrips = 1
itripe = max(nalpha_occupied, nbeta_occupied)
else
read (ctrip_str, *) i1, i2
itrips = i1
itripe = i2
endif
if (ihess_str .eq. ' ') then
ihess1 = 1
ihess2 = ncenters
else
read (ihess_str, *) i1, i2
ihess1 = i1
ihess2 = i2
endif
if (jhess_str .eq. ' ') then
jhess1 = 1
jhess2 = ncenters
else
read (jhess_str, *) i1, i2
jhess1 = i1
jhess2 = i2
endif
if (sub_str .eq. ' ') then
subb = -1
sube = -1
else
read (sub_str, *) i1, i2
subb = i1
sube = i2
endif
c----------------------------------------------------------------------
c Additional error checking on parameter values.
c----------------------------------------------------------------------
if (ncenters .gt. max_centers) then
print *,'Number of centers is ',ncenters,', greater than ',
* ' the limit of ',max_centers
ierr = ierr + 1
endif
if (nshells .gt. max_shells) then
print *,'Number of shells is ',nshells,', greater than ',
* ' the limit of ',max_shells
ierr = ierr + 1
endif
if (ierr .gt. 0) then
print *,'Task ',me,
* ' ====>> Aborting due to parameter errors...'
call c_flush_stdout()
call mpi_abort(mpi_comm_world, 1, mpierr)
else
call int_gen_init()
print *,'----------- Parameter Summary ----------------'
print *,'DRYRUN...........................',dryrun
print *,'INTEGRAL_PACKAGE.................',package
print *,'MOLFILE..........................',molfile
print *,'MAXMEM...........................',maxmem
print *,'OCCUPIED.........................',noccupied
print *,'ALPHA_OCCUPIED...................',nalpha_occupied
print *,'BETA_OCCUPIED....................',nbeta_occupied
print *,'AO SEGMENT SIZE..................',
* sip_mx_ao_segsize
print *,'OCCUPIED SEGMENT SIZE............',
* sip_mx_occ_segsize
print *,'VIRTUAL SEGMENT SIZE.............',
* sip_mx_virt_segsize
print *,'Local scratch directory..........',local_path
print *,'Number of centers................',ncenters
print *,'Number of shells.................',nshells
print *,'Number of basis functions........',
* end_nfps(nshells)
print *,'NO_SERVERS.......................',no_servers
print *,'IGNORE DROPMO PARAMETERS.........',
* ignore_dropmo
print *,'ITRIP............................',itrips,itripe
print *,'IHESS............................',ihess1,ihess2
print *,'JHESS............................',jhess1,jhess2
print *,'SIP_SUB_SEGSIZE..................',sip_sub_segsize
print *,'SIP_SUB_OCC_SEGSIZE..............',
* sip_sub_occ_segsize
print *,'SIP_SUB_VIRT_SEGSIZE.............',
* sip_sub_virt_segsize
print *,'SIP_SUB_AO_SEGSIZE...............',
* sip_sub_ao_segsize
print *,'REGULARIZER......................',reg
if (subb .ne. -1 .or. sube .ne. -1)
* print *,'SUB..............................',subb,sube
if (do_timer)
* print *,'An instruction timer report will be printed'
print *,' '
if (dbg) then
print *,'end_nfps: ',(end_nfps(i),i=1,nshells)
endif
endif
else
call aces_init_rte() ! initialize some aces common blocks
endif
c----------------------------------------------------------------------
c Wait for rank 0 before proceeding.
c----------------------------------------------------------------------
call mpi_barrier(mpi_comm_world, mpierr)
c---------------------------------------------------------------------
c Distribute the common block to all processors.
c---------------------------------------------------------------------
call int_send_common()
c---------------------------------------------------------------------
c Make sure the tracelevel is set on all procs.
c---------------------------------------------------------------------
call mpi_bcast(tracelevel, 1, mpi_integer, 0,
* mpi_comm_world, mpierr)
call mpi_bcast(dryrun, 1, mpi_integer, 0,
* mpi_comm_world, mpierr)
call mpi_bcast(dbg, 1, mpi_integer, 0,
* mpi_comm_world, mpierr)
call mpi_bcast(do_timer, 1, mpi_integer, 0,
* mpi_comm_world, mpierr)
call mpi_bcast(vvvi_stack, 1, mpi_integer, 0,
* mpi_comm_world, mpierr)
c--------------------------------------------------------------------
c Do the event processing.
c--------------------------------------------------------------------
call build_pst(nprocs, master_is_worker, managers_are_workers,
* maxmem, io_company_id)
if (me .eq. 0) then
c--------------------------------------------------------------------------
c Send the basis function data to each worker.
c Send the transformation coeffs and eigenvalues to each non-I/O company
c worker.
c--------------------------------------------------------------------------
my_company = pst_get_company(me)
company_comm = pst_get_company_comm(me)
my_company_rank = pst_get_company_rank(me)
do i = 1, nprocs
company = pst_get_company(i-1)
rank = pst_get_company_rank(i-1)
if (company .eq. my_company .and.
* rank .ne. my_company_rank) then
call mpi_isend(dbuf(master_icoord), nalloc_pkg,
* mpi_double_precision, rank,
* basis_function_request_event,
* company_comm, dummy, mpierr)
call enter_request(dummy)
endif
enddo
else
c------------------------------------------------------------------------
c Zero the gradient and hessian on all except the master.
c------------------------------------------------------------------------
do i = 1, 3*ncenters
gradient_data(i) = 0.
enddo
call mem_alloc(dbuf, 9*ncenters*ncenters,
* bytes_per_double, ix_hess,
* .true., ierr)
if (ierr .ne. 0) then
print *,'Error attempting to malloc hessian data.'
call mpi_abort(mpi_comm_world, 1, ierr)
endif
do i = 1, 9*ncenters*ncenters
dbuf(ix_hess+i-1) = 0.d0
enddo
endif
c--------------------------------------------------------------------------
c Compile the SIAL program(s) on the master processor, distribute them
c to the appropriate companies.
c--------------------------------------------------------------------------
#ifdef HP
call sial_compile_and_send_tables()
#else
call sial_compile_and_send_tables1()
#endif
call mpi_barrier(mpi_comm_world, mpierr)
call worker_init(istat, nworkers_needed)
if (istat .ne. 0)
* nworkers_min = max(nworkers_min, nworkers_needed)
call prt_time('Returned from worker_init')
call worker_work()
call prt_time('Returned from worker_work')
call worker_termination()
call prt_time('Returned from worker_termination')
c--------------------------------------------------------------------------
c Print out the Nuclear-Nuclear gradient and determine the symmetry
c equivalence of atoms.
c--------------------------------------------------------------------------
if (me .eq. 0) then
if (dryrun) then
if (istat .eq. 0) then
print *,'*** COMPLETED DRYRUN PASS FOR ',
* sial_program
else
print *,'*** FAILED IN DRYRUN FOR STEP ',
* sial_program
dryrun_abort = .true.
endif
call aces_ja_fin()
go to 1000 ! skip this if dryrun
endif
call handle_gradient()
if (write_hess)
* call handle_hessian(dbuf(ix_hess), dbuf(ix_nnhess),
* ncenters, write_hess)
c---------------------------------------------------------------------------
c Write SCFENEG, TOTENERG, GRADIENT, and HESSIAN data to JOBARC.
c Clear the dirty flag on JOBARC, and close the JOBARC files.
c---------------------------------------------------------------------------
call dputrec(1,'JOBARC', 'SCFENEG', 1, scf_energy)
call dputrec(1,'JOBARC', 'TOTENERG', 1, totenerg)
call dputrec(1, 'JOBARC', 'GRADIENT', 3*ncenters,
* gradient_data)
call iputrec(1, 'JOBARC', 'NAOBASFN', 1, naobasis)
call iputrec(1, 'JOBARC', 'NBASTOT', 1, nbasis)
call iputrec(1, 'JOBARC', 'AIIIJARC', 1, 1)
if (write_hess) then
call dputrec(1, 'JOBARC', 'HESSIANM',
* (3*ncenters)*(3*ncenters),
* dbuf(ix_hess))
print *,'WRITE HESSIANM TO JOBARC: LENGTH = ',
* (3*ncenters)*(3*ncenters)
endif
call iputrec(1,'JOBARC','DIRTYFLG',1,0)
call aces_ja_fin()
if (dbg) print *, 'CALLED ACES_JA_FIN'
if (dbg) print *,
* '----------- Normal termination of beta -----------'
t2 = mpi_wtime()
print *,'Elapsed time = ',t2-t1,' seconds.'
c---------------------------------------------------------------------
c Receive timer data, print reports.
c---------------------------------------------------------------------
if (pst_get_company(me) .ne. io_company_id)
* call free_all_blocks()
call mem_alloc_reset()
call tmanal(sial_program, io_company_id)
endif
1000 continue
call mpi_barrier(mpi_comm_world, mpierr)
c--------------------------------------------------------------------------
c Clear any leftover MPI requests that were made earlier.
c--------------------------------------------------------------------------
c if (me .eq. 0 .and. .not. dryrun)
c * call clear_static_data_requests()
if (pst_get_company(me) .ne. io_company_id)
* call free_all_blocks()
call mem_alloc_reset()
call mpi_barrier(mpi_comm_world, mpierr)
call free_mpi_data()
call c_flush_stdout()
c----------------------------------------------------------------------------
c Remove checkpoint files if they exist.
c----------------------------------------------------------------------------
if (me .eq. 0 .and. .not. dryrun) then
inquire (file='master_ckpt_file', exist = file_exist)
if (file_exist)
* call f_deletefile('master_ckpt_file'//char(0),-1)
inquire (file='CKPT_DIST',exist = file_exist)
if (file_exist)
* call f_deletefile('CKPT_DIST'//char(0),-1)
endif
call mpi_barrier(mpi_comm_world, mpierr)
go to 50
end
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