[Wien] strange time using -it switch
Yongsheng Zhang
zhang at fhi-berlin.mpg.de
Fri Jan 18 16:20:04 CET 2008
1) replace the fist line in run_lapw by:
#!/bin/csh -x
I get :
zhang at th20 test/100 > manpath: Command not found.
azetbur being added to access control list
hup
hup: Command not found.
unalias rm
set name = /home/zhang/wien-08-t/run_lapw
set bin = /home/zhang/wien-08-t
if ! ( -d /home/zhang/wien-08-t ) set bin = .
set name = run_lapw
set logfile = :log
set tmp = ( :run_lapw )
set scratch =
if ( 1 ) then
set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/
echo ./
sed -e s/\/$//
endif
alias testinput set errin="!:1";if (! -e !:1 || -z !:1) goto !:2
alias teststatus if ($status) goto error
alias testerror if (! -z !:1.error) goto error
alias teststop if (!:1 == $stopafter ) goto stop
alias cleandayfile grep -v "\[" $dayfile >.tmp; mv .tmp $dayfile
alias output set date = `date +"(%T)"`; printf "> %s\t%s " "!:*"
"$date" >> $dayfile
alias exec ($bin/x !:*) >> $dayfile; teststatus
alias total_exec output !:*; exec !:*; cleandayfile; testerror !:1;
teststop !:1
alias TOTtoFOR sed "s/TOT/FOR/" !:1 > $tmp; mv $tmp !:1
alias FORtoTOT sed "s/FOR/TOT/" !:1 > $tmp; mv $tmp !:1
set ccut = 0.0000
set fcut = 0
set ecut = 0.0001
unset ec_conv
set cc_conv
set fc_conv
set ec_test
unset ec_test1
unset cc_test
unset fc_test
set iter = 40
set riter = 99
set stopafter
set next
set qlimit = 0.05
set in1new = 999
set para
set nohns
set nohns1 = 0
set it
set it0
set itnum=0
set itnum1=0
set so
set broyd
set ctest= ( 0 0 0 )
set etest= ( 0 0 0 )
unset renorm
unset in1orig
unset force
unset f_not_conv
unset help
unset complex
unset init
echo > (run_lapw) options: -it -p -i 2
alias sb shift; breaksw
while ( 4 )
switch ( -it )
set itnum = 99
set it = -it
shift
breaksw
end
while ( 3 )
switch ( -p )
set para = -p
shift
breaksw
end
while ( 2 )
switch ( -i )
shift
set iter = 2
shift
breaksw
end
while ( 0 )
if ( 0 ) goto help
if ( 0 ) then
if ( 0 ) then
if ( 0 ) then
if ( ! 1 ) then
set file = `pwd`
pwd
set file = 100
set dayfile = 100.dayfile
set vresp
set errin=100.inm_vresp
if ( ! -e 100.inm_vresp || -z 100.inm_vresp ) goto no_vresp
goto no_vresp
pwd
hostname
printf \n\nCalculating 100 in /scratch/zhang/test/100\non
th20.rz-berlin.mpg.de with PID 137832
if ( != ) goto start
set next = lapw0
if ! ( -e 100.clmsum ) then
if ( 1 ) then
if ( -e 100.broyd1 ) then
endif
start:
if ( 0 ) then
set icycle=1
set riter_save=99
date
printf \n\n start \t(%s) Fri Jan 18 14:59:14 CET 2008
if ( lapw0 == scf1 ) then
echo with lapw0 (2/99 to go)
goto lapw0
date
printf \n cycle 1 \t(%s) \t(%s)\n\n Fri Jan 18 14:59:14 CET 2008 2/99
to go
set errin=100.in0
if ( ! -e 100.in0 || -z 100.in0 ) goto error_input
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lapw0 -p (14:59:14)
/home/zhang/wien-08-t/x lapw0 -p
Invalid null command.
forrtl: error (74): floating underflow
forrtl: error (74): floating underflow
LAPW0 END
forrtl: info (300): 1480320 floating underflow traps
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lapw0.error ) goto error
if ( lapw0 == ) goto stop
if ( 0 == 0 ) goto lapw1
goto lapw1
set errin=100.in1
if ( ! -e 100.in1 || -z 100.in1 ) goto lapw1c
if ( 1 > = 999 ) then
if ( 0 ) then
if ( -e .fulldiag ) then
if ( == -it ) then
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lapw1 -p (14:59:44)
/home/zhang/wien-08-t/x lapw1 -p
Invalid null command.
LAPW1 END
LAPW1 END
LAPW1 END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lapw1.error ) goto error
if ( lapw1 == ) goto stop
set it0 = -it
lapwso:
if ( -e 100.scfso ) rm 100.scfso
if ( == -so ) then
lapw2:
if ( == -so ) goto lapw2c
set errin=100.in2
if ( ! -e 100.in2 || -z 100.in2 ) goto error_input
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lapw2 -p (15:14:34)
/home/zhang/wien-08-t/x lapw2 -p
Invalid null command.
LAPW2 - FERMI; weighs written
forrtl: error (65): floating invalid
forrtl: error (65): floating invalid
LAPW2 END
forrtl: info (297): 3 floating invalid traps
forrtl: error (65): floating invalid
forrtl: error (65): floating invalid
LAPW2 END
forrtl: info (297): 3 floating invalid traps
forrtl: error (65): floating invalid
forrtl: error (65): floating invalid
LAPW2 END
forrtl: info (297): 3 floating invalid traps
Invalid null command.
SUMPARA END
Invalid null command.
SUMPARA END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lapw2.error ) goto error
if ( lapw2 == ) goto stop
lapw1s:
set errin=100.in1s
if ( ! -e 100.in1s || -z 100.in1s ) goto lcore
goto lcore
set errin=100.inc
if ( ! -e 100.inc || -z 100.inc ) goto scf
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lcore (15:14:55)
/home/zhang/wien-08-t/x lcore
Invalid null command.
CORE END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lcore.error ) goto error
if ( lcore == ) goto stop
scf:
foreach i ( 0 1 so 2 1s 2s c )
if ( -e 100.scf0 ) cat 100.scf0
cat 100.scf0
end
if ( -e 100.scf1 ) cat 100.scf1
cat 100.scf1
end
if ( -e 100.scfso ) cat 100.scfso
end
if ( -e 100.scf2 ) cat 100.scf2
cat 100.scf2
end
if ( -e 100.scf1s ) cat 100.scf1s
end
if ( -e 100.scf2s ) cat 100.scf2s
end
if ( -e 100.scfc ) cat 100.scfc
cat 100.scfc
end
scf1:
foreach i ( clmsum vsp vns vrespsum )
if ( -e 100.clmsum ) cp 100.clmsum 100.clmsum_old
cp 100.clmsum 100.clmsum_old
end
if ( -e 100.vsp ) cp 100.vsp 100.vsp_old
cp 100.vsp 100.vsp_old
end
if ( -e 100.vns ) cp 100.vns 100.vns_old
cp 100.vns 100.vns_old
end
if ( -e 100.vrespsum ) cp 100.vrespsum 100.vrespsum_old
cp 100.vrespsum 100.vrespsum_old
end
mixer:
set errin=100.inm
if ( ! -e 100.inm || -z 100.inm ) goto error_input
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s mixer (15:14:55)
/home/zhang/wien-08-t/x mixer
Invalid null command.
MIXER END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z mixer.error ) goto error
if ( mixer == ) goto stop
cat 100.scfm
if ( 0 ) then
mixer_vresp:
set errin=100.inm_vresp
if ( ! -e 100.inm_vresp || -z 100.inm_vresp ) goto energytest
goto energytest
set etest = ( `$bin/testconv -p :ENE -c $ecut` )
/home/zhang/wien-08-t/testconv -p :ENE -c 0.0001
if ( 0 ) goto error
echo :ENERGY convergence: 0 0.0001 .0777165000000000
if ( ! 1 ) goto chargetest
if ( 0 ) then
unset ec_conv
endif
chargetest:
set ctest = ( `$bin/testconv -p :DIS -c $ccut` )
/home/zhang/wien-08-t/testconv -p :DIS -c 0.0000
if ( 0 ) goto error
echo :CHARGE convergence: 0 0.0000 0.1195436
if ( ! 0 ) goto nextiter
goto nextiter
@ iter --
@ riter --
@ nohns1 --
@ icycle ++
if ( ! -1 ) then
if ( ! 98 && -e 100.broyd1 ) then
foreach i ( :run_lapw )
if ( -e :run_lapw ) rm :run_lapw
end
if ( -e .stop ) goto stop1
echo ec cc and fc_conv 0 1 1
ec cc and fc_conv 0 1 1
echo ec cc and fc_conv 0 1 1
if ( 0 && 1 && 1 ) goto stop
if ( 1 ) goto cycle
goto cycle
echo in cycle 2 ETEST: .0777165000000000 CTEST: 0.1195436
in cycle 2 ETEST: .0777165000000000 CTEST: 0.1195436
hup
hup: Command not found.
if ( -it == -it ) then
set ittest=`echo "$icycle / $itnum * $itnum "| bc`
bc
echo 2 / 99 * 99
if ( 0 == 2 ) touch .fulldiag
endif
lapw0:
date
printf \n cycle 2 \t(%s) \t(%s)\n\n Fri Jan 18 15:14:56 CET 2008 1/98
to go
set errin=100.in0
if ( ! -e 100.in0 || -z 100.in0 ) goto error_input
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lapw0 -p (15:14:56)
/home/zhang/wien-08-t/x lapw0 -p
Invalid null command.
forrtl: error (74): floating underflow
forrtl: error (74): floating underflow
LAPW0 END
forrtl: info (300): 1478754 floating underflow traps
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lapw0.error ) goto error
if ( lapw0 == ) goto stop
if ( 0 == 0 ) goto lapw1
goto lapw1
set errin=100.in1
if ( ! -e 100.in1 || -z 100.in1 ) goto lapw1c
if ( 2 > = 999 ) then
if ( 0 ) then
if ( -e .fulldiag ) then
if ( -it == -it ) then
touch ./100.vector.old
foreach i ( ./100.vector*.old )
rm ./100.vector.old
end
vec2old_lapw -p
endif
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lapw1 -it -p (15:15:25)
/home/zhang/wien-08-t/x lapw1 -it -p
Invalid null command.
LAPW1 END
LAPW1 END
LAPW1 END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lapw1.error ) goto error
if ( lapw1 == ) goto stop
set it0 = -it
lapwso:
if ( -e 100.scfso ) rm 100.scfso
if ( == -so ) then
lapw2:
if ( == -so ) goto lapw2c
set errin=100.in2
if ( ! -e 100.in2 || -z 100.in2 ) goto error_input
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lapw2 -p (15:30:16)
/home/zhang/wien-08-t/x lapw2 -p
Invalid null command.
LAPW2 - FERMI; weighs written
forrtl: error (65): floating invalid
forrtl: error (65): floating invalid
LAPW2 END
forrtl: info (297): 3 floating invalid traps
forrtl: error (65): floating invalid
forrtl: error (65): floating invalid
LAPW2 END
forrtl: info (297): 3 floating invalid traps
forrtl: error (65): floating invalid
forrtl: error (65): floating invalid
LAPW2 END
forrtl: info (297): 3 floating invalid traps
Invalid null command.
SUMPARA END
Invalid null command.
SUMPARA END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lapw2.error ) goto error
if ( lapw2 == ) goto stop
lapw1s:
set errin=100.in1s
if ( ! -e 100.in1s || -z 100.in1s ) goto lcore
goto lcore
set errin=100.inc
if ( ! -e 100.inc || -z 100.inc ) goto scf
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lcore (15:30:36)
/home/zhang/wien-08-t/x lcore
Invalid null command.
CORE END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lcore.error ) goto error
if ( lcore == ) goto stop
scf:
foreach i ( 0 1 so 2 1s 2s c )
if ( -e 100.scf0 ) cat 100.scf0
cat 100.scf0
end
if ( -e 100.scf1 ) cat 100.scf1
cat 100.scf1
end
if ( -e 100.scfso ) cat 100.scfso
end
if ( -e 100.scf2 ) cat 100.scf2
cat 100.scf2
end
if ( -e 100.scf1s ) cat 100.scf1s
end
if ( -e 100.scf2s ) cat 100.scf2s
end
if ( -e 100.scfc ) cat 100.scfc
cat 100.scfc
end
scf1:
foreach i ( clmsum vsp vns vrespsum )
if ( -e 100.clmsum ) cp 100.clmsum 100.clmsum_old
cp 100.clmsum 100.clmsum_old
end
if ( -e 100.vsp ) cp 100.vsp 100.vsp_old
cp 100.vsp 100.vsp_old
end
if ( -e 100.vns ) cp 100.vns 100.vns_old
cp 100.vns 100.vns_old
end
if ( -e 100.vrespsum ) cp 100.vrespsum 100.vrespsum_old
cp 100.vrespsum 100.vrespsum_old
end
mixer:
set errin=100.inm
if ( ! -e 100.inm || -z 100.inm ) goto error_input
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s mixer (15:30:36)
/home/zhang/wien-08-t/x mixer
Invalid null command.
MIXER END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z mixer.error ) goto error
if ( mixer == ) goto stop
cat 100.scfm
if ( 0 ) then
mixer_vresp:
set errin=100.inm_vresp
if ( ! -e 100.inm_vresp || -z 100.inm_vresp ) goto energytest
goto energytest
set etest = ( `$bin/testconv -p :ENE -c $ecut` )
/home/zhang/wien-08-t/testconv -p :ENE -c 0.0001
if ( 0 ) goto error
echo :ENERGY convergence: 0 0.0001 .0284895000000000
if ( ! 1 ) goto chargetest
if ( 0 ) then
unset ec_conv
endif
chargetest:
set ctest = ( `$bin/testconv -p :DIS -c $ccut` )
/home/zhang/wien-08-t/testconv -p :DIS -c 0.0000
if ( 0 ) goto error
echo :CHARGE convergence: 0 0.0000 .0883663
if ( ! 0 ) goto nextiter
goto nextiter
@ iter --
@ riter --
@ nohns1 --
@ icycle ++
if ( ! -2 ) then
if ( ! 97 && -e 100.broyd1 ) then
foreach i ( :run_lapw )
if ( -e :run_lapw ) rm :run_lapw
end
if ( -e .stop ) goto stop1
echo ec cc and fc_conv 0 1 1
ec cc and fc_conv 0 1 1
echo ec cc and fc_conv 0 1 1
if ( 0 && 1 && 1 ) goto stop
if ( 0 ) goto cycle
if ( 0 ) then
if ( ! 0 ) then
printf \n> energy in SCF NOT CONVERGED\n
printf \n> stop\n
printf \n> energy in SCF NOT CONVERGED\n
> energy in SCF NOT CONVERGED
exit 0
[1] Done /home/zhang/wien-08-t/run_lapw -it
-p -i 2
============================================================
============================================================
2) replace the fist line by:
#!/bin/csh -fx
I get :
hup: Command not found.
unalias rm
set name = /home/zhang/wien-08-t/run_lapw
set bin = /home/zhang/wien-08-t
if ! ( -d /home/zhang/wien-08-t ) set bin = .
set name = run_lapw
set logfile = :log
set tmp = ( :run_lapw )
set scratch =
if ( 1 ) then
set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/
echo ./
sed -e s/\/$//
endif
alias testinput set errin="!:1";if (! -e !:1 || -z !:1) goto !:2
alias teststatus if ($status) goto error
alias testerror if (! -z !:1.error) goto error
alias teststop if (!:1 == $stopafter ) goto stop
alias cleandayfile grep -v "\[" $dayfile >.tmp; mv .tmp $dayfile
alias output set date = `date +"(%T)"`; printf "> %s\t%s " "!:*"
"$date" >> $dayfile
alias exec ($bin/x !:*) >> $dayfile; teststatus
alias total_exec output !:*; exec !:*; cleandayfile; testerror !:1;
teststop !:1
alias TOTtoFOR sed "s/TOT/FOR/" !:1 > $tmp; mv $tmp !:1
alias FORtoTOT sed "s/FOR/TOT/" !:1 > $tmp; mv $tmp !:1
set ccut = 0.0000
set fcut = 0
set ecut = 0.0001
unset ec_conv
set cc_conv
set fc_conv
set ec_test
unset ec_test1
unset cc_test
unset fc_test
set iter = 40
set riter = 99
set stopafter
set next
set qlimit = 0.05
set in1new = 999
set para
set nohns
set nohns1 = 0
set it
set it0
set itnum=0
set itnum1=0
set so
set broyd
set ctest= ( 0 0 0 )
set etest= ( 0 0 0 )
unset renorm
unset in1orig
unset force
unset f_not_conv
unset help
unset complex
unset init
echo > (run_lapw) options: -it -p -i 2
alias sb shift; breaksw
while ( 4 )
switch ( -it )
set itnum = 99
set it = -it
shift
breaksw
end
while ( 3 )
switch ( -p )
set para = -p
shift
breaksw
end
while ( 2 )
switch ( -i )
shift
set iter = 2
shift
breaksw
end
while ( 0 )
if ( 0 ) goto help
if ( 0 ) then
if ( 0 ) then
if ( 0 ) then
if ( ! 1 ) then
set file = `pwd`
pwd
set file = 100
set dayfile = 100.dayfile
set vresp
set errin=100.inm_vresp
if ( ! -e 100.inm_vresp || -z 100.inm_vresp ) goto no_vresp
goto no_vresp
pwd
hostname
printf \n\nCalculating 100 in /scratch/zhang/test/100\non
th20.rz-berlin.mpg.de with PID 141015
if ( != ) goto start
set next = lapw0
if ! ( -e 100.clmsum ) then
if ( 1 ) then
if ( -e 100.broyd1 ) then
endif
start:
if ( 0 ) then
set icycle=1
set riter_save=99
date
printf \n\n start \t(%s) Fri Jan 18 15:47:36 CET 2008
if ( lapw0 == scf1 ) then
echo with lapw0 (2/99 to go)
goto lapw0
date
printf \n cycle 1 \t(%s) \t(%s)\n\n Fri Jan 18 15:47:36 CET 2008 2/99
to go
set errin=100.in0
if ( ! -e 100.in0 || -z 100.in0 ) goto error_input
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lapw0 -p (15:47:36)
/home/zhang/wien-08-t/x lapw0 -p
Invalid null command.
forrtl: error (74): floating underflow
forrtl: error (74): floating underflow
LAPW0 END
forrtl: info (300): 1481722 floating underflow traps
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lapw0.error ) goto error
if ( lapw0 == ) goto stop
if ( 0 == 0 ) goto lapw1
goto lapw1
set errin=100.in1
if ( ! -e 100.in1 || -z 100.in1 ) goto lapw1c
if ( 1 > = 999 ) then
if ( 0 ) then
if ( -e .fulldiag ) then
if ( == -it ) then
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lapw1 -p (15:48:05)
/home/zhang/wien-08-t/x lapw1 -p
Invalid null command.
LAPW1 END
LAPW1 END
LAPW1 END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lapw1.error ) goto error
if ( lapw1 == ) goto stop
set it0 = -it
lapwso:
if ( -e 100.scfso ) rm 100.scfso
if ( == -so ) then
lapw2:
if ( == -so ) goto lapw2c
set errin=100.in2
if ( ! -e 100.in2 || -z 100.in2 ) goto error_input
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lapw2 -p (16:02:55)
/home/zhang/wien-08-t/x lapw2 -p
Invalid null command.
LAPW2 - FERMI; weighs written
forrtl: error (65): floating invalid
forrtl: error (65): floating invalid
LAPW2 END
forrtl: info (297): 3 floating invalid traps
forrtl: error (65): floating invalid
forrtl: error (65): floating invalid
LAPW2 END
forrtl: info (297): 3 floating invalid traps
forrtl: error (65): floating invalid
forrtl: error (65): floating invalid
LAPW2 END
forrtl: info (297): 3 floating invalid traps
Invalid null command.
SUMPARA END
Invalid null command.
SUMPARA END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lapw2.error ) goto error
if ( lapw2 == ) goto stop
lapw1s:
set errin=100.in1s
if ( ! -e 100.in1s || -z 100.in1s ) goto lcore
goto lcore
set errin=100.inc
if ( ! -e 100.inc || -z 100.inc ) goto scf
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lcore (16:03:15)
/home/zhang/wien-08-t/x lcore
Invalid null command.
CORE END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lcore.error ) goto error
if ( lcore == ) goto stop
scf:
foreach i ( 0 1 so 2 1s 2s c )
if ( -e 100.scf0 ) cat 100.scf0
cat 100.scf0
end
if ( -e 100.scf1 ) cat 100.scf1
cat 100.scf1
end
if ( -e 100.scfso ) cat 100.scfso
end
if ( -e 100.scf2 ) cat 100.scf2
cat 100.scf2
end
if ( -e 100.scf1s ) cat 100.scf1s
end
if ( -e 100.scf2s ) cat 100.scf2s
end
if ( -e 100.scfc ) cat 100.scfc
cat 100.scfc
end
scf1:
foreach i ( clmsum vsp vns vrespsum )
if ( -e 100.clmsum ) cp 100.clmsum 100.clmsum_old
cp 100.clmsum 100.clmsum_old
end
if ( -e 100.vsp ) cp 100.vsp 100.vsp_old
cp 100.vsp 100.vsp_old
end
if ( -e 100.vns ) cp 100.vns 100.vns_old
cp 100.vns 100.vns_old
end
if ( -e 100.vrespsum ) cp 100.vrespsum 100.vrespsum_old
cp 100.vrespsum 100.vrespsum_old
end
mixer:
set errin=100.inm
if ( ! -e 100.inm || -z 100.inm ) goto error_input
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s mixer (16:03:16)
/home/zhang/wien-08-t/x mixer
Invalid null command.
MIXER END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z mixer.error ) goto error
if ( mixer == ) goto stop
cat 100.scfm
if ( 0 ) then
mixer_vresp:
set errin=100.inm_vresp
if ( ! -e 100.inm_vresp || -z 100.inm_vresp ) goto energytest
goto energytest
set etest = ( `$bin/testconv -p :ENE -c $ecut` )
/home/zhang/wien-08-t/testconv -p :ENE -c 0.0001
if ( 0 ) goto error
echo :ENERGY convergence: 0 0.0001 .0025430000000000
if ( ! 1 ) goto chargetest
if ( 0 ) then
unset ec_conv
endif
chargetest:
set ctest = ( `$bin/testconv -p :DIS -c $ccut` )
/home/zhang/wien-08-t/testconv -p :DIS -c 0.0000
if ( 0 ) goto error
echo :CHARGE convergence: 0 0.0000 .0695786
if ( ! 0 ) goto nextiter
goto nextiter
@ iter --
@ riter --
@ nohns1 --
@ icycle ++
if ( ! -1 ) then
if ( ! 98 && -e 100.broyd1 ) then
foreach i ( :run_lapw )
if ( -e :run_lapw ) rm :run_lapw
end
if ( -e .stop ) goto stop1
echo ec cc and fc_conv 0 1 1
ec cc and fc_conv 0 1 1
echo ec cc and fc_conv 0 1 1
if ( 0 && 1 && 1 ) goto stop
if ( 1 ) goto cycle
goto cycle
echo in cycle 2 ETEST: .0025430000000000 CTEST: .0695786
in cycle 2 ETEST: .0025430000000000 CTEST: .0695786
hup
hup: Command not found.
if ( -it == -it ) then
set ittest=`echo "$icycle / $itnum * $itnum "| bc`
bc
echo 2 / 99 * 99
if ( 0 == 2 ) touch .fulldiag
endif
lapw0:
date
printf \n cycle 2 \t(%s) \t(%s)\n\n Fri Jan 18 16:03:17 CET 2008 1/98
to go
set errin=100.in0
if ( ! -e 100.in0 || -z 100.in0 ) goto error_input
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lapw0 -p (16:03:17)
/home/zhang/wien-08-t/x lapw0 -p
Invalid null command.
forrtl: error (74): floating underflow
forrtl: error (74): floating underflow
LAPW0 END
forrtl: info (300): 1480844 floating underflow traps
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lapw0.error ) goto error
if ( lapw0 == ) goto stop
if ( 0 == 0 ) goto lapw1
goto lapw1
set errin=100.in1
if ( ! -e 100.in1 || -z 100.in1 ) goto lapw1c
if ( 2 > = 999 ) then
if ( 0 ) then
if ( -e .fulldiag ) then
if ( -it == -it ) then
touch ./100.vector.old
foreach i ( ./100.vector*.old )
rm ./100.vector.old
end
vec2old_lapw -p
endif
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lapw1 -it -p (16:03:46)
/home/zhang/wien-08-t/x lapw1 -it -p
Invalid null command.
LAPW1 END
LAPW1 END
LAPW1 END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lapw1.error ) goto error
if ( lapw1 == ) goto stop
set it0 = -it
lapwso:
if ( -e 100.scfso ) rm 100.scfso
if ( == -so ) then
lapw2:
if ( == -so ) goto lapw2c
set errin=100.in2
if ( ! -e 100.in2 || -z 100.in2 ) goto error_input
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lapw2 -p (16:18:32)
/home/zhang/wien-08-t/x lapw2 -p
Invalid null command.
LAPW2 - FERMI; weighs written
forrtl: error (65): floating invalid
forrtl: error (65): floating invalid
LAPW2 END
forrtl: info (297): 3 floating invalid traps
forrtl: error (65): floating invalid
forrtl: error (65): floating invalid
LAPW2 END
forrtl: info (297): 3 floating invalid traps
forrtl: error (65): floating invalid
forrtl: error (65): floating invalid
LAPW2 END
forrtl: info (297): 3 floating invalid traps
Invalid null command.
SUMPARA END
Invalid null command.
SUMPARA END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lapw2.error ) goto error
if ( lapw2 == ) goto stop
lapw1s:
set errin=100.in1s
if ( ! -e 100.in1s || -z 100.in1s ) goto lcore
goto lcore
set errin=100.inc
if ( ! -e 100.inc || -z 100.inc ) goto scf
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s lcore (16:18:52)
/home/zhang/wien-08-t/x lcore
Invalid null command.
CORE END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z lcore.error ) goto error
if ( lcore == ) goto stop
scf:
foreach i ( 0 1 so 2 1s 2s c )
if ( -e 100.scf0 ) cat 100.scf0
cat 100.scf0
end
if ( -e 100.scf1 ) cat 100.scf1
cat 100.scf1
end
if ( -e 100.scfso ) cat 100.scfso
end
if ( -e 100.scf2 ) cat 100.scf2
cat 100.scf2
end
if ( -e 100.scf1s ) cat 100.scf1s
end
if ( -e 100.scf2s ) cat 100.scf2s
end
if ( -e 100.scfc ) cat 100.scfc
cat 100.scfc
end
scf1:
foreach i ( clmsum vsp vns vrespsum )
if ( -e 100.clmsum ) cp 100.clmsum 100.clmsum_old
cp 100.clmsum 100.clmsum_old
end
if ( -e 100.vsp ) cp 100.vsp 100.vsp_old
cp 100.vsp 100.vsp_old
end
if ( -e 100.vns ) cp 100.vns 100.vns_old
cp 100.vns 100.vns_old
end
if ( -e 100.vrespsum ) cp 100.vrespsum 100.vrespsum_old
cp 100.vrespsum 100.vrespsum_old
end
mixer:
set errin=100.inm
if ( ! -e 100.inm || -z 100.inm ) goto error_input
set date = `date +"(%T)"`
date +(%T)
printf > %s\t%s mixer (16:18:53)
/home/zhang/wien-08-t/x mixer
Invalid null command.
MIXER END
if ( 0 ) goto error
grep -v \[ 100.dayfile
mv .tmp 100.dayfile
if ( ! -z mixer.error ) goto error
if ( mixer == ) goto stop
cat 100.scfm
if ( 0 ) then
mixer_vresp:
set errin=100.inm_vresp
if ( ! -e 100.inm_vresp || -z 100.inm_vresp ) goto energytest
goto energytest
set etest = ( `$bin/testconv -p :ENE -c $ecut` )
/home/zhang/wien-08-t/testconv -p :ENE -c 0.0001
if ( 0 ) goto error
echo :ENERGY convergence: 0 0.0001 .0005575000000000
if ( ! 1 ) goto chargetest
if ( 0 ) then
unset ec_conv
endif
chargetest:
set ctest = ( `$bin/testconv -p :DIS -c $ccut` )
/home/zhang/wien-08-t/testconv -p :DIS -c 0.0000
if ( 0 ) goto error
echo :CHARGE convergence: 0 0.0000 .0739222
if ( ! 0 ) goto nextiter
goto nextiter
@ iter --
@ riter --
@ nohns1 --
@ icycle ++
if ( ! -2 ) then
if ( ! 97 && -e 100.broyd1 ) then
foreach i ( :run_lapw )
if ( -e :run_lapw ) rm :run_lapw
end
if ( -e .stop ) goto stop1
echo ec cc and fc_conv 0 1 1
ec cc and fc_conv 0 1 1
echo ec cc and fc_conv 0 1 1
if ( 0 && 1 && 1 ) goto stop
if ( 0 ) goto cycle
if ( 0 ) then
if ( ! 0 ) then
printf \n> energy in SCF NOT CONVERGED\n
printf \n> stop\n
printf \n> energy in SCF NOT CONVERGED\n
> energy in SCF NOT CONVERGED
exit 0
[1] Done /home/zhang/wien-08-t/run_lapw -it
-p -i 2
Thanks
Zhang
Peter Blaha wrote:
> I can hardly help without more info. Anyway, without a local SCRATCh dir
> even without $para it should be ok.
>
> (execute vec2old_lapw -p on the commandline in this subdir.
> What do you get ? Eventually change the first line of the script to -fx.)
>
>
> Yes, of course the iterative diagonalization needs some extra memory (basically
> two times the vector files + some auxilliary arrays. So when full diag. just fits
> into the memory it is possible that -it will crash.
> For such large cases I'd use the mpi-parallel version anyway!
>
--
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Address: Fritz-Haber-Institut, Abt. Theorie
Faradayweg 4-6 D-14195 Berlin (Germany)
Phone: +49 30 8413 4818
Fax: +49 30 8413 4701
Email: zhang at fhi-berlin.mpg.de
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