[molpro-user] restarting job on cluster node
Gabriel Freitas
gabrielnfreitas at gmail.com
Thu Dec 30 18:52:34 GMT 2010
Hello Peter and David,
I had a similar problem, and exploring the code, I found a way to, somehow,
go over it.
It's possible to restart an IRC with the keyword idir=0 instead of
idir=+1/-1, within the optg command. It's not reasonable to determine a
direction if you don't start at a saddle point, which is the case. Setting
idir=0 makes it simply go downhill.
Well, it will not give exactly the same path as if the job hadn't died,
since the algorithm that determines a step in the IRC uses some information
(curvature and gradient, if I'm not mistaken) from a previous point. But
from the second point on (of your restart), the algorithm is the same used
from the third point on of the irc starting from a TS geometry.
In other words, despite the paths are not exactly the same (and it's not
possible to really guarantee which one is the best), comparing the path
obtained from a restart with the corresponding that would be got in the
original job, the result is pretty much the same. In principle, the same
minimum will be reached, and the path will be valid.
It must be noticed, however, that it seems that Molpro doesn't read hessians
from a restart or external file. It implies that approximate hessian will be
calculated for the first point in the restart, and henceforth the update
scheme chosen will be applicable.
I recommend to check if the geometry read by the restart job (printed in the
.out) matches the geometry of the last step of the killed job. Although I
think it is, it's possible that the geometry read is the last one used in
the gradient procedure, which is not the one desired.
Hope that helps.
Regards,
Gabriel Freitas
gabrielnfreitas at gmail.com
Ph.D Student
UFRJ - Rio de Janeiro - Brazil
2010/12/29 Peter Ruprecht <ruprech at jilau1.colorado.edu>
> Dear Molpro community,
>
> (Disclaimer: I'm not much of a Molpro user, just the system administrator,
> so please take that into consideration if replying ;)
>
> One of my users had a long-running calculation that was killed after 100
> days upon hitting our cluster's walltime limit. Since the job was very
> close to finishing at that point, we wanted to be able to restart it where
> it left off. So, the user resubmitted the identical input file to the same
> cluster node where the job had been running. On this node, the .wfu file
> and various other temp files from the original job were still waiting in the
> local $TMPDIR. Our understanding is that Molpro is smart enough to pick up
> again where the original calculation was killed.
>
> However, it looks like the calculation has started over from the beginning.
> Any ideas what we might have done wrong? The input file and output file
> from the attempted restart are attached. (Don't be confused by the fact
> that the input file has "restart" in it; so did the original job, which had
> been restarted in a different way from still another previous job.)
>
> If my explanation is not clear enough or you need more info, please let me
> know. Any help at all toward not losing 100 days of runtime will be
> gratefully appreciated!
>
> Thanks,
> Peter Ruprecht
> JILA / University of Colorado
>
>
> Primary working directories : /data/nesbitt/djn
> Secondary working directories : /data/nesbitt/djn
> Wavefunction directory : /users/nesbitt/djn/wfu/
> Main file repository : /data/nesbitt/djn/
>
> cpu : P4 2003.000 MHz
> FC : /opt/intel/fce/10.1.008/bin/ifort
> FCVERSION : 10.1
> BLASLIB :
> id : colorado
>
> Nodes nprocs
> node14 8
> ga_uses_ma=false, calling ma_init with nominal heap.
> GA-space will be limited to 8.0 MW (determined by -G option)
>
> MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed=
> 0 MB/sec
> default implementation of scratch files=sf
>
>
> memory,128,m
>
>
> !file,1,filename.int !allocate permanent integral file
>
> file,2,mal_vtzf12_irc_full_restart.wfu
> !allocate permanent wave-function (dump) file
>
> basis=vtz-f12
>
> geometry
> c1
> h2,1,rcht
> c3,1,rcclt,2,thcclt
> c4,1,rccrt,2,thccrt,3,180.
> o5,3,rcolt,1,tocclt,2,180.
> o6,4,rcort,1,toccrt,2,180.
> h7,3,rchlt,5,thcolt,1,180.
> h8,4,rchrt,6,thcort,1,180.
> x9,1,5.0,2,90.,3,-90.
> x10,1,rxct,9,90.,2,180.
> x11,10,5.0,1,90.,9,0.
> h12,10,rhxtunt,11,90.,1,dhxct
> end
>
> rxct = 1.5 ang
>
> readvar,mal_vtzf12_irc_full.act
>
>
> ! start coordinates at last irc point
>
> i = 10
>
> rcclt = rccl(i)
> rchlt = rchl(i)
> rcolt = rcol(i)
> thcolt = thcol(i)
> thcclt = thccl(i)
> tocclt = toccl(i)
>
> rccrt = rccr(i)
> rchrt = rchr(i)
> rcort = rcor(i)
> thcort = thcor(i)
> thccrt = thccr(i)
> toccrt = toccr(i)
>
> rcht = rch(i)
> rhxtunt = rhxtun(i)
> dhxct = dhxc(i)
>
> rhf
> {ccsd(t)-f12b,ri_basis=cc-pvtz-f12/optri}
>
> {optg,stepmax=0.05,maxit=200,method=qsdpath,dir=1,numhess=5,hesscentral,saveact=mal_vtzf12_irc_full_restart;inactive,rxct}
> ! find IRC in positive direction
>
> table,irc,rccl,rchl,rcol,thcol,thccl,toccl,rccr,rchr,rcor,thcor,thccr,toccr,rch,rxc,rhxtun,dhxc,e_opt
> !tabulate results
>
> readvar,mal_vtzf12_irc_full_restart.act
>
> table,irc,rccl,rchl,rcol,thcol,thccl,toccl,rccr,rchr,rcor,thcor,thccr,toccr,rch,rxc,rhxtun,dhxc,e_opt
> !tabulate results
>
>
>
> Fortran compiler diagnostic
> ***************************
>
> integer size 8
> double precision size 8
> real size 8
> logical size 8
>
> diagnostic completed successfully
>
> Variables initialized (631), CPU time= 0.00 sec
> Commands initialized (426), CPU time= 0.01 sec, 469 directives.
> Default parameters read. Elapsed time= 0.12 sec
> Checking input...
> Passed
> 1
>
>
> *** PROGRAM SYSTEM MOLPRO ***
> Copyright, University College Cardiff Consultants
> Limited, 2008
>
> Version 2009.1 linked 7 Oct 2009
> 04:36:48
>
>
>
> **********************************************************************************************************************************
> LABEL *
> Linux-2.6.18-92.1.1.el5/node14(x86_64) 64 bit mpp version
> DATE: 29-Dec-10 TIME: 05:54:20
>
> **********************************************************************************************************************************
>
> Patch level: 20
>
> **********************************************************************************************************************************
>
> Variable memory set to 128000000 words, buffer space 230000 words
>
>
>
> Permanent file 2 mal_vtzf12_irc_full_restart.wfu assigned.
> Implementation=df Size= 3.74 MB
>
>
> PROGRAM * RESTART
>
>
> Reading variables from file 2
>
> _NUMVAR = 700.00000000
> _DKROLL_DONE = 0.00000000
> _FOCKDONE = 1.00000000
> _INTDONE = 1.00000000
> _SCFDONE = 1.00000000
> _DIRECT = 0.00000000
> _BASIS = VTZ-F12
> _NELEC = 38.00000000
> _OPTCONV = 0.01256362
> _QSDSTEP = 0.01256362
> _QSDIRC = 0.52406178
> _PROGRAM = RHF-SCF
> _CPUSTEP = 188.26000000
> _SYSSTEP = 12.94000000
> _WALLSTEP = 309.28000000
> _BASINP = 610.00000000
> _CPUTOT = 0.71492238D+07 SEC
> _DMX = 1.21705632
> _DMZ = -0.22020963
> _EMP2_SING = -0.61445288
> _EMP2_TRIP = -0.37099670
> _EMP2_SINGLES = 0.00000000
> _EMP2_SCS = -266.72370242
> _ECSING = -0.65159085
> _ECTRIP = -0.33008902
> _EF12_SING = -0.07462324
> _EF12_TRIP = -0.00896734
> _EF12_RHFRELAX = -0.00232285
> _EF12_SINGLES = -0.00232285
> _EF12_SCS = -0.09512757
> _EF12_STRONG = -0.08359058
> _EF12_CLOSE = 0.00000000
> _EF12_WEAK = 0.00000000
> _EF12_DIST = 0.00000000
> _EF12S_SING = -0.07468898
> _EF12S_TRIP = -0.00865961
> _EF12S_SCS = -0.09501497
> _EF12S_STRONG = -0.08334859
> _EF12S_CLOSE = 0.00000000
> _EF12S_WEAK = 0.00000000
> _EF12S_DIST = 0.00000000
> _EF12D_SING = -0.07918959
> _EF12D_TRIP = -0.00928509
> _EF12D_SCS = -0.10080490
> _EF12D_STRONG = -0.08847468
> _EF12D_CLOSE = 0.00000000
> _EF12D_WEAK = 0.00000000
> _EF12D_DIST = 0.00000000
> _ENERG_CC = 0.00000000
> _ENERG_CV = 0.00000000
> _ENERG_VV = -1.04968965
> _ENERGY = -265.75102472
> _ENUC = 164.78978903
> _GRADEXFAC = 9999.00000000
> _GRADMETHOD = 1.00000000
> _ITERATIONS = 11.00000000
> _LASTNELEC = 38.00000000
> _LASTSPIN = 0.00000000
> _LASTSYM = 1.00000000
> _OPTCONVMX = 0.00866340
> _OPTCONVRMS = 0.00083757
> _OPTGRAD = 0.00139213
> _OPTGRADMX = 0.00090381
> _OPTGRADRMS = 0.00009281
> _ORBITAL = 2100.10000000
> _EPDIAG = -0.14617726
> _SEIG_MIN = 0.00004183
> _SEWPROP = 1.00000000
> _STATUS = 1.00000000
> _SYSTOT = 0.23005290D+06 SEC
> _T1DIAG = 0.01726582
> _D1DIAG = 0.06630695
> _WALLTOT = 0.86391642D+07 SEC
> !DFBASIS_MP2 = AUG-CC-PVTZ-MP2F
> !DFBASIS_F12K = CC-PVTZ-JKFIT
> !RIBASIS_MP2 = CC-PVTZ-F12_OPT
> !RIBASIS_EXCH =
> _DATE = 15-Sep-10
> _LASTORB = RHF
> _PGROUP = Cs
> _TIME = 22:53:22
> _SVDDEL = 0.00000000
> RXCT = 1.50000000
> E_OPT(1:10) = -266.84674708 -266.84692062 -266.84717443
> -266.84752392 -266.84795564 -266.84843843
> -266.84893857 -266.84942034 -266.84986487
> -266.85026250
> IRC(1:10) = 0.00320006 0.02210900 0.03497764
> 0.04809850 0.06173091 0.07584387
> 0.09016285 0.10443742 0.11867072
> 0.13282827
> RCH(1:10) = 1.07755169 1.07755294 1.07756399
> 1.07757970 1.07760243 1.07763558
> 1.07768201 1.07774421 1.07782572
> 1.07792782
> RCCL(1:10) = 1.39710342 1.39939918 1.40105897
> 1.40280543 1.40469641 1.40675103
> 1.40896484 1.41133402 1.41384800
> 1.41647919
> THCCL(1:10) = 121.81106172 121.25806403 120.85029858
> 120.42013914 119.96653450 119.48568208
> 119.00791089 118.54013563 118.09917602
> 117.69659884
> RCCR(1:10) = 1.39636244 1.39407100 1.39249157
> 1.39087129 1.38913246 1.38725457
> 1.38523430 1.38304495 1.38068707
> 1.37817260
> THCCR(1:10) = 121.98474342 122.52897075 122.84891143
> 123.14971423 123.43549837 123.69211078
> 123.90087779 124.06700155 124.18246533
> 124.25894610
> RCOL(1:10) = 1.27667505 1.27432879 1.27263822
> 1.27086285 1.26892336 1.26679256
> 1.26445941 1.26193086 1.25923877
> 1.25645120
> TOCCL(1:10) = 121.71795942 121.97438788 122.16475258
> 122.36465740 122.57350299 122.79083841
> 123.00300733 123.20460550 123.38844280
> 123.54974039
> RCOR(1:10) = 1.27743854 1.27978209 1.28144052
> 1.28316757 1.28504195 1.28707239
> 1.28928867 1.29168692 1.29425249
> 1.29694643
> TOCCR(1:10) = 121.63571532 121.38253679 121.23730102
> 121.10410036 120.98185382 120.87589228
> 120.80060798 120.75262465 120.73614794
> 120.74439212
> RCHL(1:10) = 1.09059617 1.09089483 1.09111309
> 1.09134533 1.09160484 1.09189829
> 1.09223468 1.09261917 1.09305686
> 1.09354699
> THCOL(1:10) = 117.00864432 117.05415013 117.08726895
> 117.12246978 117.16182094 117.20650632
> 117.25813064 117.31811039 117.38797917
> 117.46884981
> RCHR(1:10) = 1.09049923 1.09020079 1.08998387
> 1.08975405 1.08949879 1.08921346
> 1.08889026 1.08852716 1.08812303
> 1.08768286
> THCOR(1:10) = 116.99372312 116.94814255 116.91430019
> 116.87804148 116.83704376 116.79028436
> 116.73542215 116.67091528 116.59476305
> 116.50554598
> RHXTUN(1:10) = 0.75289829 0.75290545 0.75308513
> 0.75333831 0.75369158 0.75333818
> 0.75451309 0.75527174 0.75634104
> 0.75768516
> DHXC(1:10) = 179.91559673 179.48732667 179.19296076
> 178.89475927 178.58622554 178.27267758
> 177.95737205 177.64535148 177.33958394
> 177.03685172
> I = 10.00000000
> RCCLT = 1.44141069
> RCHLT = 1.09951248
> RCOLT = 1.23562213
> THCOLT = 119.09765026
> THCCLT = 120.67309570
> TOCCLT = 123.26567742
> RCCRT = 1.35930678
> RCHRT = 1.08372450
> RCORT = 1.32262356
> THCORT = 113.68779853
> THCCRT = 118.39512575
> TOCCRT = 123.83006367
> RCHT = 1.07935371
> RHXTUNT = 0.89985896
> DHXCT = 155.75087965
>
> Geometry written to block 41 of record 700
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 2 10 3.93 500 610 700 1000
> 2100 7360 7350 5300 5600 5500
> VAR BASINP GEOM BASIS
> RHF F12ABS EF12 HESS GINFO HINFO
>
> PROGRAMS * TOTAL RESTART
> CPU TIMES * 0.20 0.08
> REAL TIME * 0.49 SEC
> DISK USED * 0.26 MB
>
> **********************************************************************************************************************************
> SETTING BASIS = VTZ-F12
> SETTING RXCT = 1.50000000 ANG
>
> Reading variables from file mal_vtzf12_irc_full.act
> SETTING E_OPT(1) = -266.84674708 AU
> SETTING IRC(1) = 0.00320006 AU
> SETTING RCH(1) = 1.07755169 ANG
> SETTING RCCL(1) = 1.39710342 ANG
> SETTING THCCL(1) = 121.81106172 DEG
> SETTING RCCR(1) = 1.39636244 ANG
> SETTING THCCR(1) = 121.98474342 DEG
> SETTING RCOL(1) = 1.27667505 ANG
> SETTING TOCCL(1) = 121.71795942 DEG
> SETTING RCOR(1) = 1.27743854 ANG
> SETTING TOCCR(1) = 121.63571532 DEG
> SETTING RCHL(1) = 1.09059617 ANG
> SETTING THCOL(1) = 117.00864432 DEG
> SETTING RCHR(1) = 1.09049923 ANG
> SETTING THCOR(1) = 116.99372312 DEG
> SETTING RHXTUN(1) = 0.75289829 ANG
> SETTING DHXC(1) = 179.91559673 DEG
> SETTING E_OPT(2) = -266.84692062 AU
> SETTING IRC(2) = 0.02210900 AU
> SETTING RCH(2) = 1.07755294 ANG
> SETTING RCCL(2) = 1.39939918 ANG
> SETTING THCCL(2) = 121.25806403 DEG
> SETTING RCCR(2) = 1.39407100 ANG
> SETTING THCCR(2) = 122.52897075 DEG
> SETTING RCOL(2) = 1.27432879 ANG
> SETTING TOCCL(2) = 121.97438788 DEG
> SETTING RCOR(2) = 1.27978209 ANG
> SETTING TOCCR(2) = 121.38253679 DEG
> SETTING RCHL(2) = 1.09089483 ANG
> SETTING THCOL(2) = 117.05415013 DEG
> SETTING RCHR(2) = 1.09020079 ANG
> SETTING THCOR(2) = 116.94814255 DEG
> SETTING RHXTUN(2) = 0.75290545 ANG
> SETTING DHXC(2) = 179.48732667 DEG
> SETTING E_OPT(3) = -266.84717443 AU
> SETTING IRC(3) = 0.03497764 AU
> SETTING RCH(3) = 1.07756399 ANG
> SETTING RCCL(3) = 1.40105897 ANG
> SETTING THCCL(3) = 120.85029858 DEG
> SETTING RCCR(3) = 1.39249157 ANG
> SETTING THCCR(3) = 122.84891143 DEG
> SETTING RCOL(3) = 1.27263822 ANG
> SETTING TOCCL(3) = 122.16475258 DEG
> SETTING RCOR(3) = 1.28144052 ANG
> SETTING TOCCR(3) = 121.23730102 DEG
> SETTING RCHL(3) = 1.09111309 ANG
> SETTING THCOL(3) = 117.08726895 DEG
> SETTING RCHR(3) = 1.08998387 ANG
> SETTING THCOR(3) = 116.91430019 DEG
> SETTING RHXTUN(3) = 0.75308513 ANG
> SETTING DHXC(3) = 179.19296076 DEG
> SETTING E_OPT(4) = -266.84752392 AU
> SETTING IRC(4) = 0.04809850 AU
> SETTING RCH(4) = 1.07757970 ANG
> SETTING RCCL(4) = 1.40280543 ANG
> SETTING THCCL(4) = 120.42013914 DEG
> SETTING RCCR(4) = 1.39087129 ANG
> SETTING THCCR(4) = 123.14971423 DEG
> SETTING RCOL(4) = 1.27086285 ANG
> SETTING TOCCL(4) = 122.36465740 DEG
> SETTING RCOR(4) = 1.28316757 ANG
> SETTING TOCCR(4) = 121.10410036 DEG
> SETTING RCHL(4) = 1.09134533 ANG
> SETTING THCOL(4) = 117.12246978 DEG
> SETTING RCHR(4) = 1.08975405 ANG
> SETTING THCOR(4) = 116.87804148 DEG
> SETTING RHXTUN(4) = 0.75333831 ANG
> SETTING DHXC(4) = 178.89475927 DEG
> SETTING E_OPT(5) = -266.84795564 AU
> SETTING IRC(5) = 0.06173091 AU
> SETTING RCH(5) = 1.07760243 ANG
> SETTING RCCL(5) = 1.40469641 ANG
> SETTING THCCL(5) = 119.96653450 DEG
> SETTING RCCR(5) = 1.38913246 ANG
> SETTING THCCR(5) = 123.43549837 DEG
> SETTING RCOL(5) = 1.26892336 ANG
> SETTING TOCCL(5) = 122.57350299 DEG
> SETTING RCOR(5) = 1.28504195 ANG
> SETTING TOCCR(5) = 120.98185382 DEG
> SETTING RCHL(5) = 1.09160484 ANG
> SETTING THCOL(5) = 117.16182094 DEG
> SETTING RCHR(5) = 1.08949879 ANG
> SETTING THCOR(5) = 116.83704376 DEG
> SETTING RHXTUN(5) = 0.75369158 ANG
> SETTING DHXC(5) = 178.58622554 DEG
> SETTING E_OPT(6) = -266.84843843 AU
> SETTING IRC(6) = 0.07584387 AU
> SETTING RCH(6) = 1.07763558 ANG
> SETTING RCCL(6) = 1.40675103 ANG
> SETTING THCCL(6) = 119.48568208 DEG
> SETTING RCCR(6) = 1.38725457 ANG
> SETTING THCCR(6) = 123.69211078 DEG
> SETTING RCOL(6) = 1.26679256 ANG
> SETTING TOCCL(6) = 122.79083841 DEG
> SETTING RCOR(6) = 1.28707239 ANG
> SETTING TOCCR(6) = 120.87589228 DEG
> SETTING RCHL(6) = 1.09189829 ANG
> SETTING THCOL(6) = 117.20650632 DEG
> SETTING RCHR(6) = 1.08921346 ANG
> SETTING THCOR(6) = 116.79028436 DEG
> SETTING RHXTUN(6) = 0.75333818 ANG
> SETTING DHXC(6) = 178.27267758 DEG
> SETTING E_OPT(7) = -266.84893857 AU
> SETTING IRC(7) = 0.09016285 AU
> SETTING RCH(7) = 1.07768201 ANG
> SETTING RCCL(7) = 1.40896484 ANG
> SETTING THCCL(7) = 119.00791089 DEG
> SETTING RCCR(7) = 1.38523430 ANG
> SETTING THCCR(7) = 123.90087779 DEG
> SETTING RCOL(7) = 1.26445941 ANG
> SETTING TOCCL(7) = 123.00300733 DEG
> SETTING RCOR(7) = 1.28928867 ANG
> SETTING TOCCR(7) = 120.80060798 DEG
> SETTING RCHL(7) = 1.09223468 ANG
> SETTING THCOL(7) = 117.25813064 DEG
> SETTING RCHR(7) = 1.08889026 ANG
> SETTING THCOR(7) = 116.73542215 DEG
> SETTING RHXTUN(7) = 0.75451309 ANG
> SETTING DHXC(7) = 177.95737205 DEG
> SETTING E_OPT(8) = -266.84942034 AU
> SETTING IRC(8) = 0.10443742 AU
> SETTING RCH(8) = 1.07774421 ANG
> SETTING RCCL(8) = 1.41133402 ANG
> SETTING THCCL(8) = 118.54013563 DEG
> SETTING RCCR(8) = 1.38304495 ANG
> SETTING THCCR(8) = 124.06700155 DEG
> SETTING RCOL(8) = 1.26193086 ANG
> SETTING TOCCL(8) = 123.20460550 DEG
> SETTING RCOR(8) = 1.29168692 ANG
> SETTING TOCCR(8) = 120.75262465 DEG
> SETTING RCHL(8) = 1.09261917 ANG
> SETTING THCOL(8) = 117.31811039 DEG
> SETTING RCHR(8) = 1.08852716 ANG
> SETTING THCOR(8) = 116.67091528 DEG
> SETTING RHXTUN(8) = 0.75527174 ANG
> SETTING DHXC(8) = 177.64535148 DEG
> SETTING E_OPT(9) = -266.84986487 AU
> SETTING IRC(9) = 0.11867072 AU
> SETTING RCH(9) = 1.07782572 ANG
> SETTING RCCL(9) = 1.41384800 ANG
> SETTING THCCL(9) = 118.09917602 DEG
> SETTING RCCR(9) = 1.38068707 ANG
> SETTING THCCR(9) = 124.18246533 DEG
> SETTING RCOL(9) = 1.25923877 ANG
> SETTING TOCCL(9) = 123.38844280 DEG
> SETTING RCOR(9) = 1.29425249 ANG
> SETTING TOCCR(9) = 120.73614794 DEG
> SETTING RCHL(9) = 1.09305686 ANG
> SETTING THCOL(9) = 117.38797917 DEG
> SETTING RCHR(9) = 1.08812303 ANG
> SETTING THCOR(9) = 116.59476305 DEG
> SETTING RHXTUN(9) = 0.75634104 ANG
> SETTING DHXC(9) = 177.33958394 DEG
> SETTING E_OPT(10) = -266.85026250 AU
> SETTING IRC(10) = 0.13282827 AU
> SETTING RCH(10) = 1.07792782 ANG
> SETTING RCCL(10) = 1.41647919 ANG
> SETTING THCCL(10) = 117.69659884 DEG
> SETTING RCCR(10) = 1.37817260 ANG
> SETTING THCCR(10) = 124.25894610 DEG
> SETTING RCOL(10) = 1.25645120 ANG
> SETTING TOCCL(10) = 123.54974039 DEG
> SETTING RCOR(10) = 1.29694643 ANG
> SETTING TOCCR(10) = 120.74439212 DEG
> SETTING RCHL(10) = 1.09354699 ANG
> SETTING THCOL(10) = 117.46884981 DEG
> SETTING RCHR(10) = 1.08768286 ANG
> SETTING THCOR(10) = 116.50554598 DEG
> SETTING RHXTUN(10) = 0.75768516 ANG
> SETTING DHXC(10) = 177.03685172 DEG
> SETTING I = 10.00000000
> SETTING RCCLT = 1.41647919 ANG
> SETTING RCHLT = 1.09354699 ANG
> SETTING RCOLT = 1.25645120 ANG
> SETTING THCOLT = 117.46884981 DEG
> SETTING THCCLT = 117.69659884 DEG
> SETTING TOCCLT = 123.54974039 DEG
> SETTING RCCRT = 1.37817260 ANG
> SETTING RCHRT = 1.08768286 ANG
> SETTING RCORT = 1.29694643 ANG
> SETTING THCORT = 116.50554598 DEG
> SETTING THCCRT = 124.25894610 DEG
> SETTING TOCCRT = 120.74439212 DEG
> SETTING RCHT = 1.07792782 ANG
> SETTING RHXTUNT = 0.75768516 ANG
> SETTING DHXCT = 177.03685172 DEG
>
>
> Recomputing integrals since basis changed
>
>
> Using spherical harmonics
>
> Library entry C S cc-pVTZ-F12 selected for orbital group 1
> Library entry C P cc-pVTZ-F12 selected for orbital group 1
> Library entry C D cc-pVTZ-F12 selected for orbital group 1
> Library entry C F cc-pVTZ-F12 selected for orbital group 1
> Library entry H S cc-pVTZ-F12 selected for orbital group 2
> Library entry H P cc-pVTZ-F12 selected for orbital group 2
> Library entry H D cc-pVTZ-F12 selected for orbital group 2
> Library entry O S cc-pVTZ-F12 selected for orbital group 4
> Library entry O P cc-pVTZ-F12 selected for orbital group 4
> Library entry O D cc-pVTZ-F12 selected for orbital group 4
> Library entry O F cc-pVTZ-F12 selected for orbital group 4
>
> 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian
> basis sets) Author: Roland Lindh, 1990
>
> Geometry written to block 41 of record 700
>
> Orientation using atomic masses
> Molecule type: Asymmetric top
> Symmetry elements: Y
> Rotational constants: 5.5020530 3.5322560 9.8663261 GHz
>
> Point group Cs
>
>
>
> ATOMIC COORDINATES
>
> NR ATOM CHARGE X Y Z
>
> 1 C1 6.00 2.168357216 0.000000000 -0.075826690
> 2 H2 1.00 4.203364336 0.000000000 0.013993353
> 3 C3 6.00 0.820931849 0.000000000 2.237066926
> 4 C4 6.00 0.798609662 0.000000000 -2.290895167
> 5 O5 8.00 -1.549417705 0.000000000 2.374815160
> 6 O6 8.00 -1.651900036 0.000000000 -2.248664521
> 7 H7 1.00 1.878907728 0.000000000 4.012208372
> 8 H8 1.00 1.684082566 0.000000000 -4.145807647
> 9 H12 1.00 -2.088723576 0.000000000 -0.337811341
>
> Bond lengths in Bohr (Angstrom)
>
> 1-2 2.036988369 1-3 2.676757740 1-4 2.604368776 3-5 2.374348665
> 3-7 2.066504323
> (1.077927820) (1.416479190) (1.378172600) (1.256451200)
> (1.093546990)
>
> 4-6 2.450873560 4-8 2.055422723 6-9 1.960146597
> (1.296946430) (1.087682860) (1.037264905)
>
> Bond angles
>
> 1-3-5 123.54974039 1-3-7 118.98140980 1-4-6 120.74439212 1-4-8
> 122.75006190
>
> 2-1-3 117.69659884 2-1-4 124.25894610 3-1-4 118.04445506 4-6-9
> 103.86393275
>
> 5-3-7 117.46884981 6-4-8 116.50554598
>
> NUCLEAR CHARGE: 38
> NUMBER OF PRIMITIVE AOS: 444
> NUMBER OF SYMMETRY AOS: 395
> NUMBER OF CONTRACTIONS: 337 ( 227A' + 110A" )
> NUMBER OF CORE ORBITALS: 5 ( 5A' + 0A" )
> NUMBER OF VALENCE ORBITALS: 24 ( 19A' + 5A" )
>
>
> NUCLEAR REPULSION ENERGY 167.30092648
>
>
> Eigenvalues of metric
>
> 1 0.419E-04 0.758E-04 0.840E-04 0.909E-04 0.102E-03 0.110E-03
> 0.131E-03 0.135E-03
> 2 0.461E-03 0.506E-03 0.544E-03 0.686E-03 0.688E-03 0.175E-02
> 0.234E-02 0.552E-02
>
>
> Contracted 2-electron integrals neglected if value below 1.0D-12
> AO integral compression algorithm 1 Integral accuracy 1.0D-12
>
> 3828.089 MB (compressed) written to integral file ( 52.1%)
>
> Node minimum: 434.110 MB, node maximum: 524.026 MB
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 103414430. BUFFER LENGTH:
> 32768
> NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 31997334 RECORD LENGTH:
> 524288
>
> Memory used in sort: 32.55 MW
>
> SORT1 READ 919382790. AND WROTE 98240967. INTEGRALS IN 283
> RECORDS. CPU TIME: 73.45 SEC, REAL TIME: 84.49 SEC
> SORT2 READ 786705259. AND WROTE 827442516. INTEGRALS IN 13752
> RECORDS. CPU TIME: 21.04 SEC, REAL TIME: 56.83 SEC
>
> Node minimum: 103410433. Node maximum: 103496063. integrals
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
> 0.000000
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 18 4.71 500 700 610 900
> 950 970 1000 129 960 1100
> VAR GEOM BASINP SYMINP
> ZMAT AOBASIS BASIS P2S ABASIS S
> 1400 1410 1200 1210
> 1080 1600 1650 1700
> T V H0 H01
> AOSYM SMH MOLCAS OPER
>
> 2 10 3.93 500 610 700 1000
> 2100 7360 7350 5300 5600 5500
> VAR BASINP GEOM BASIS
> RHF F12ABS EF12 HESS GINFO HINFO
>
> PROGRAMS * TOTAL INT RESTART
> CPU TIMES * 113.85 113.63 0.08
> REAL TIME * 171.95 SEC
> DISK USED * 13.27 GB
> GA USED * 0.00 MB (max) 0.00 MB (current)
>
> **********************************************************************************************************************************
>
> 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS: 19+ 19-
> CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy)
> MAX. NUMBER OF ITERATIONS: 60
> INTERPOLATION TYPE: DIIS
> INTERPOLATION STEPS: 2 (START) 1 (STEP)
> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
>
>
>
> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state
> 1.1)
>
> Molecular orbital dump at record 2100.2
>
> ITERATION DDIFF GRAD ENERGY 2-EL.EN.
> DIPOLE MOMENTS DIIS
> 1 0.000D+00 0.000D+00 -265.73256008 522.551542
> 1.280075 0.000000 -0.183275 0
> 2 0.000D+00 0.117D-02 -265.74362170 522.497473
> 1.272549 0.000000 -0.205194 1
> 3 0.247D-02 0.288D-03 -265.74499249 522.536734
> 1.285853 0.000000 -0.218236 2
> 4 0.502D-03 0.107D-03 -265.74523988 522.501201
> 1.275387 0.000000 -0.249712 3
> 5 0.189D-03 0.665D-04 -265.74533370 522.518128
> 1.280294 0.000000 -0.259703 4
> 6 0.121D-03 0.270D-04 -265.74536848 522.511558
> 1.279259 0.000000 -0.275102 5
> 7 0.998D-04 0.100D-04 -265.74537240 522.513998
> 1.279604 0.000000 -0.281295 6
> 8 0.419D-04 0.254D-05 -265.74537254 522.513821
> 1.279858 0.000000 -0.281927 7
> 9 0.755D-05 0.102D-05 -265.74537255 522.513443
> 1.279765 0.000000 -0.282188 8
> 10 0.260D-05 0.323D-06 -265.74537255 522.513770
> 1.279852 0.000000 -0.282218 9
> 11 0.638D-06 0.216D-06 -265.74537255 522.513674
> 1.279830 0.000000 -0.282211 0
>
> Final occupancy: 16 3
>
> !RHF STATE 1.1 Energy -265.745372550858
> Nuclear energy 167.30092648
> One-electron energy -694.30313587
> Two-electron energy 261.25683684
> Virial quotient -1.00108852
> !RHF STATE 1.1 Dipole moment 1.27982953 0.00000000
> -0.28221143
> Dipole moment /Debye 3.25278913 0.00000000
> -0.71726293
>
> Orbital energies:
>
> 1.1 2.1 3.1 4.1 5.1
> 6.1 7.1 8.1 9.1 10.1
> -20.597629 -20.558284 -11.353773 -11.344793 -11.229189
> -1.445689 -1.380910 -1.068325 -0.903281 -0.834999
>
> 11.1 12.1 13.1 14.1 15.1
> 16.1 17.1 18.1
> -0.723005 -0.671719 -0.648016 -0.626524 -0.559653
> -0.438054 0.041669 0.047640
>
> 1.2 2.2 3.2 4.2 5.2
> -0.607984 -0.538466 -0.364438 0.059273 0.072260
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 18 4.76 500 700 610 900
> 950 970 1000 129 960 1100
> VAR GEOM BASINP SYMINP
> ZMAT AOBASIS BASIS P2S ABASIS S
> 1400 1410 1200 1210
> 1080 1600 1650 1700
> T V H0 H01
> AOSYM SMH MOLCAS OPER
>
> 2 10 3.93 500 610 700 1000
> 2100 7360 7350 5300 5600 5500
> VAR BASINP GEOM BASIS
> RHF F12ABS EF12 HESS GINFO HINFO
>
> PROGRAMS * TOTAL RHF INT RESTART
> CPU TIMES * 140.12 26.26 113.63 0.08
> REAL TIME * 202.70 SEC
> DISK USED * 13.39 GB
> SF USED * 0.26 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
>
> **********************************************************************************************************************************
>
>
> 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel,
> H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
>
> CCSD-F12 implementation by H.-J. Werner,
> 2007
>
> Density fitting integral evaluation by F. R.
> Manby, 2003,2007
>
> Basis set CC-PVTZ/JKFIT generated. Number of basis functions: 515
> Basis set CC-PVTZ-F12/OPTRI generated. Number of basis functions: 539
> Basis set AUG-CC-PVTZ/MP2FIT generated. Number of basis functions: 714
>
> Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08
>
> CCSD(T) terms to be evaluated (factor= 1.000)
>
>
> Number of core orbitals: 5 ( 5 0 )
> Number of closed-shell orbitals: 14 ( 11 3 )
> Number of external orbitals: 318 ( 211 107 )
>
> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state
> 1.1)
>
> MP2-F12 correlation treatment (H.-J. Werner, 2006)
> --------------------------------------------------
>
> Using MP2-F12 with ansatz 3C(FIX)
>
> Using projected zeroth-order Hamiltonian (+Z)
>
> FOCKRIB=T FOCKRIC=T FOCKRIP=T CABSP=T CABSA=T CABSK=T CABSF=T GBC=F EBC=F
> DMAT=T NOFIK=T NOPAO=1 SOLVE=0 USEPAO=0
> EXCH_A= T EXCH_B= F EXCH_C= F EXCH_P= F
>
> Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=1.0 NGEM=6
> Geminal optimization for beta= 1.0000
> Weight function: m=0, omega= 1.4646
>
> Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000
> Convergence reached after 2 iterations. Final gradient= 8.00D-16, Step=
> 4.26D-06, Delta= 1.28D-09
>
> Alpha: 0.19532 0.81920 2.85917 9.50073
> 35.69989 197.79328
> Coeff: 0.27070 0.30552 0.18297 0.10986
> 0.06810 0.04224
>
>
> Symmetry turned off. Reference energy: -265.745372550870
>
> All pairs explicitly correlated. Number of r12-pairs: 105
>
> AO(A)-basis ORBITAL loaded. Number of functions: 337
> RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 539
> DF-basis CC-PVTZ/JKFIT loaded. Number of functions: 515
>
> Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-10 THRPROD=
> 1.00D-10
> THRSW= 1.00D-07 THROV= 1.00D-12 THRF12=
> 1.00D-08
>
> CPU time for Fock operators 28.23 sec
>
> Using frozen CA basis dimensions: nDel= 0 nDelAux= -1
>
> Construction of ABS:
> Smallest eigenvalue of S 7.11E-05 (threshold= 1.00E-08)
> Ratio eigmin/eigmax 3.26E-07 (threshold= 1.00E-09)
> Smallest eigenvalue of S kept 7.11E-05 (threshold= 7.11E-05, 0
> functions deleted, 539 kept)
>
> Construction of CABS:
> Smallest eigenvalue of S 4.49E-07 (threshold= 1.00E-08)
> Ratio eigmin/eigmax 4.49E-07 (threshold= 1.00E-09)
> Smallest eigenvalue of S kept 4.49E-07 (threshold= 4.49E-07, 0
> functions deleted, 539 kept)
>
> CPU time for CABS singles 21.68 sec
>
> CABS-singles contribution of -0.00230469 patched into reference energy.
> New reference energy -265.74767724
>
> AO(A)-basis ORBITAL loaded. Number of functions: 337
> RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 539
> DF-basis AUG-CC-PVTZ/MP2FIT loaded. Number of functions: 714
>
> Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-10 THRPROD=
> 1.00D-10
> THRSW= 1.00D-07 THROV= 1.00D-12 THRF12=
> 1.00D-08
>
> CPU time for 3-index integral evaluation 26.44 sec
> CPU time for first half transformation 1.42 sec ( 2683.2
> MFLOP/sec)
> CPU time for second half transformation 0.35 sec ( 312.0
> MFLOP/sec)
> CPU time for sorting 3.36 sec
> CPU time for fitting 0.81 sec ( 2348.8
> MFLOP/sec)
> CPU time for tilde quantities 2.13 sec ( 1197.7
> MFLOP/sec)
> CPU time for assembly 12.99 sec ( 2699.7
> MFLOP/sec)
> CPU time for tranop_f12 12.94 sec ( 3555.0
> MFLOP/sec)
> CPU time for f12 integrals (total) 85.41 sec
> F12-matrices built in 8 passes.
> F12-matrices built in 8 passes.
> F12-matrices built in 8 passes.
> F12-matrices built in 8 passes.
> FC-matrix built in 8 passes.
> CPU time for f12 matrices (total) 12.41 sec
>
> Diagonal F12 approximation with fixed coefficients: TSING= 0.500, TTRIP=
> 0.250 (scaled by -1/beta)
>
> DF-MP2-F12 energy corrections:
> ------------------------------
> Approx. Singlet Triplet
> Total
> DF-MP2-F12/3*C(DX,FIX) -0.079179498845 -0.009329084332
> -0.088508583177
> DF-MP2-F12/3*C(FIX) -0.074686043380 -0.008703962849
> -0.083390006229
> DF-MP2-F12/3C(FIX) -0.074619258083 -0.009015376255
> -0.083634634338
>
> DF-MP2-F12 correlation energies:
> --------------------------------
> Approx. Singlet Triplet
> Ecorr Total Energy
> DF-MP2 -0.615520653077 -0.376272709269
> -0.991793362346 -266.739470602214
> DF-MP2-F12/3*C(DX,FIX) -0.694700151923 -0.385601793600
> -1.080301945523 -266.827979185390
> DF-MP2-F12/3*C(FIX) -0.690206696457 -0.384976672118
> -1.075183368575 -266.822860608443
> DF-MP2-F12/3C(FIX) -0.690139911160 -0.385288085524
> -1.075427996684 -266.823105236552
>
> SCS-DF-MP2 energies (F_SING= 1.20000 F_TRIP= 0.62222 F_PARALLEL=
> 0.33333):
>
> ----------------------------------------------------------------------------
> SCS-DF-MP2 -0.972750025015 -266.720427264883
> SCS-DF-MP2-F12/3*C(DX,FIX) -1.073570187214 -266.821247427082
> SCS-DF-MP2-F12/3*C(FIX) -1.067789076177 -266.815466316045
> SCS-DF-MP2-F12/3C(FIX) -1.067902702163 -266.815579942030
>
>
> Symmetry restored.
> Symmetry transformation completed.
>
> Number of N-1 electron functions: 14
> Number of N-2 electron functions: 105
> Number of singly external CSFs: 2642
> Number of doubly external CSFs: 5130358
> Total number of CSFs: 5133001
>
> Pair and operator lists are different
>
> Length of J-op integral file: 1.29 GB
> Length of K-op integral file: 1.45 GB
> Length of 3-ext integral record: 0.00 MB
>
> For full I/O caching in triples, increase memory by155552668 words to
> 283.8 Mword
> NPASS IN TRSOR3 2
>
> Integral transformation finished. Total CPU: 298.80 sec, npass= 1 Memory
> used: 82.01 MW
>
> Reference energy: -265.74767724
>
> Adding F12 terms to K(Cij), methodcc=6, factor=1.0
>
> ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE
> DEN1 VAR(S) VAR(P) DIIS TIME
> 1 1.26432057 -0.98651566 -266.73419290 0.00538108
> 0.03537158 0.84D-02 0.57D-02 1 1 516.83
> 2 1.28388838 -0.98526539 -266.73294263 0.00125027
> -0.02303067 0.20D-03 0.80D-03 2 2 618.24
> 3 1.29273234 -0.98585371 -266.73353095 -0.00058831
> -0.00335794 0.30D-03 0.54D-04 3 3 719.76
> 4 1.29809943 -0.98579533 -266.73347257 0.00005838
> -0.00207146 0.42D-04 0.14D-04 4 4 821.84
> 5 1.30111023 -0.98580438 -266.73348162 -0.00000905
> -0.00063593 0.11D-04 0.18D-05 5 5 923.60
> 6 1.30233570 -0.98575943 -266.73343667 0.00004495
> -0.00008957 0.86D-06 0.40D-06 6 6 1025.71
> 7 1.30266405 -0.98574494 -266.73342218 0.00001449
> -0.00002586 0.18D-06 0.56D-07 6 1 1128.45
> 8 1.30270775 -0.98574589 -266.73342313 -0.00000094
> 0.00000315 0.38D-07 0.12D-07 6 3 1231.21
> 9 1.30275207 -0.98574262 -266.73341986 0.00000326
> -0.00001171 0.91D-08 0.20D-08 6 2 1333.53
> 10 1.30275499 -0.98574293 -266.73342017 -0.00000031
> 0.00000035 0.29D-08 0.62D-09 6 4 1435.98
> 11 1.30275653 -0.98574311 -266.73342035 -0.00000018
> 0.00000019 0.82D-09 0.19D-09 6 5 1538.35
> 12 1.30275340 -0.98574339 -266.73342063 -0.00000028
> 0.00000095 0.15D-09 0.53D-10 6 1 1640.82
> 13 1.30275306 -0.98574348 -266.73342072 -0.00000009
> 0.00000037 0.16D-10 0.78D-11 6 6 1742.90
> 14 1.30275288 -0.98574345 -266.73342069 0.00000003
> -0.00000010 0.34D-11 0.16D-11 6 2 1845.79
> 15 1.30275303 -0.98574345 -266.73342069 0.00000000
> -0.00000003 0.39D-12 0.29D-12 6 3 1948.55
> 16 1.30275305 -0.98574344 -266.73342068 0.00000001
> -0.00000003 0.73D-13 0.39D-13 6 1 2050.74
>
> Norm of t1 vector: 0.13806819 S-energy: 0.00000048 T1
> diagnostic: 0.01845014
> D1
> diagnostic: 0.07307945
>
> Singles amplitudes (print threshold = 0.500E-01):
>
> I SYM. A A T(IA)
>
> 13 2 1 -0.05421522
>
> Adding energy correction from Wij-K(Fij), methodcc=6 factor=1.0
>
> F12b singlet correction 0.013617243080
> F12b triplet correction 0.001048026430
> F12b total correction 0.014665269510
>
> CPU time for triples: 2032.89 sec for i = 1 - 13 / 14 (~ 81.0 % done)
> CPU time for triples: 510.27 sec for i = 14 - 14 / 14 ( 100.0 % done)
>
> Total CPU time for triples: 2543.66 sec
>
>
> RESULTS
> =======
>
> Reference energy -265.745372550870
> F12 singles correction -0.002304688998
>
> F12 singles corrections added to reference energy
>
> New reference energy -265.747677239868
>
> F12b singlet correction -0.060401462859
> F12b triplet correction -0.007630120151
> F12b total correction -0.068031583010
>
> F12b corrections for ansatz F12/3C(FIX) added to CCSD energy
>
> CCSD-F12b singlet pair energy -0.711797917864
> CCSD-F12b triplet pair energy -0.341977585683
>
> CCSD-F12b correlation energy -1.053775024658
> Triples (T) contribution -0.048810207392
> Total correlation energy -1.102585232050
>
> CCSD-F12b total energy -266.801452264526
> CCSD[T]-F12b energy -266.852943141286
> CCSD-T-F12b energy -266.849416345160
> !CCSD(T)-F12b total energy -266.850262471918
>
> Program statistics:
>
> Available memory in ccsd: 127998387
> Min. memory needed in ccsd: 12893024
> Max. memory used in ccsd: 17563958
> Max. memory used in cckext: 18713946 (17 integral passes)
>
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 20 1002.68 500 700 610 900
> 950 970 1000 129 960 1100
> VAR GEOM BASINP SYMINP
> ZMAT AOBASIS BASIS P2S ABASIS S
> 1400 1410 1200 1210
> 1080 1600 1650 1700 960(1) 1380
> T V H0 H01
> AOSYM SMH MOLCAS OPER ABASIS JKOP
>
> 2 10 3.93 500 610 700 1000
> 2100 7360 7350 5300 5600 5500
> VAR BASINP GEOM BASIS
> RHF F12ABS EF12 HESS GINFO HINFO
>
> PROGRAMS * TOTAL CCSD(T) RHF INT RESTART
> CPU TIMES * 4819.11 4678.98 26.26 113.63 0.08
> REAL TIME * 5323.02 SEC
> DISK USED * 14.92 GB
> SF USED * 4.48 GB
> GA USED * 2.40 MB (max) 0.00 MB (current)
>
> **********************************************************************************************************************************
>
>
> PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J.
> Werner
>
>
> *** Long output written to logfile
> /users/nesbitt/djn/molpro/malonaldehyde/newgeom_vnz12/vtzf12_irc_full_restart/mal_vtzf12_irc_full_restart.log
> ***
>
>
> Geometry optimization using default procedure for command CCSD(T)-F12B
>
> Inactive variables: RXCT
>
> Active variables: RCHT RCCLT THCCLT RCCRT THCCRT RCOLT
> TOCCLT RCORT TOCCRT RCHLT THCOLT RCHRT
> THCORT RHXTUNT DHXCT
>
> Geometry written to block 1 of record 700
>
> Optimized active variables along the reaction path will be saved in file
> mal_vtzf12_irc_full_restart.act
>
> Numerically approximating hessian using central energy differences
>
> Task list generated. Total number of displacements: 240
>
>
>
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>
>
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