Hello,
#1
I succeeded to solve my problem with entropy analysis of my big system
(see below) using "obsolete" mm_pbsa.pl (PROC = 1 i.e. using NAB
implementation of nmode - mm_pbsa_nabnmode)
( no chance with PROC = 2, i.e. "original" nmode implementation)
This means that the problem with MMPBSA.py.MPI or just MMPBSA.py which I
described sooner (see below) is connected with i) Python "skeleton" or ii)
the problem might be in "mmpbsa_py_nabnmode" if
there are some bigger differences comparing to "mm_pbsa_nabnmode".
Based on my experiences/tests I assume that i) is true.
#2
The problem is that mm_pbsa.pl (PROC = 1 i.e. using NAB implementation of
nmode - mm_pbsa_nabnmode)
provides different results (significantly different !) than MMPBSA.py.MPI
or just MMPBSA.py as I tested on my small "testing" molecular system (just
one single fraim) in spite the fact that I set the same input parameters
in both cases (please see below).
I would be grateful for any useful suggestions what to change/add in
mm_pbsa.pl
settings/(input file) to obtain similar results from both mmpbsa routines.
I hope it is just
the problem of some different defaults in additional parameters and that
for the
same input both NAB routines ("mmpbsa_py_nabnmode", "mm_pbsa_nabnmode")
have to
return very similar output.
Thank you in advance,
Best wishes,
Marek
***MMPBSA.py.MPI or just MMPBSA.py***
***MMPBSA.py.MPI or just MMPBSA.py***
***MMPBSA.py.MPI or just MMPBSA.py***
&general
startframe=1
keep_files=1, debug_printlevel=2,
/
&nmode
nmode_igb=1, nmode_istrng=0.0, nminterval=1002,
maxcyc=10000, drms=0.005,
/
***RESULT
DELTA S total= -44.0156 0.0000
0.0000
***mm_pbsa.pl***
***mm_pbsa.pl***
***mm_pbsa.pl***
START 1
STOP 757
OFFSET 1002
.
.
.
PROC 1
#
MAXCYC 100000
DRMS 0.005
#
IGB 1
SALTCON 0.0
EXTDIEL 78.3
SURFTEN 0.0072
#
DIELC 4
***RESULT
TSTOT -21.79 0.00
HERE ARE RESULTS FOR DIFFERENT drms (just mean values)
drms MMPBSA.py.MPI mm_pbsa.pl
0.05 -29.3061 -24.24
0.03 -33.8740 -27.03
0.02 -41.7830 -24.25
0.01 -42.0022 -21.02
0.005 -44.0156 -21.79
HERE ARE PARAMETERS RECORDS FROM OUT FILES:
***********MMPBSA.py.MPI settings records from _MMPBSA_complex_nm.out.0
***********MMPBSA.py.MPI settings records from _MMPBSA_complex_nm.out.0
***********MMPBSA.py.MPI settings records from _MMPBSA_complex_nm.out.0
Parameter topology includes 10-12 terms:
These are assumed to be zero here (e.g. from TIP3P water)
mm_options: ntpr=10000
mm_options: diel=C
mm_options: kappa=0.000000
mm_options: cut=1000
mm_options: gb=1
mm_options: dielc=1.000000
mm_options: temp0=298.150000
*******mm_pbsa.pl settings records from nmode_com.1.out
*******mm_pbsa.pl settings records from nmode_com.1.out
*******mm_pbsa.pl settings records from nmode_com.1.out
*******mm_pbsa.pl settings records from nmode_com.1.out
mm_options: ntpr=50
mm_options: nsnb=999999
mm_options: cut=999.
mm_options: diel=C
mm_options: gb=1
mm_options: rgbmax=999.
mm_options: gbsa=1
mm_options: surften=0.0072
mm_options: epsext=78.3
mm_options: kappa=0
Dne Tue, 10 Feb 2015 00:54:20 +0100 Marek Maly <marek.maly.ujep.cz>
napsal/-a:
> Hello,
>
> I am trying to do calculation of the entropic part of the binding energy
> of my system (big protein + small ligand). Complex has 12819 atoms.
>
> I know it is pretty big system for such analysis but I have personal
> machine with
> 74GB RAM and also access to our brand new cluster with nodes having 130
> GB RAM.
>
> Even if I am doing analysis of just one single frame, the memory error
> aborts in the ceratain point
> the calculation even if the normal mode memory requirements seem to be
> just cca 24GB and moreover
> the first phase of the normal mode analysis is running quite long.
>
>
> First the minimization phase (using cca 670MB RAM) is successfully
> finished.
>
> -------------------
> Mem: 74237728k total, 5717908k used, 68519820k free, 184952k buffers
> Swap: 4194300k total, 8096k used, 4186204k free, 3597556k cached
> PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
> 12352 mara 20 0 674m 650m 1524 R 100.0 0.9 56:33.94
> mmpbsa_py_nabnm
> ------------------
>
> Then the normal mode analysis starts (using cca 24 GB RAM ).
>
> ---------------
> Mem: 74237728k total, 30159860k used, 44077868k free, 186552k
> buffers
> Swap: 4194300k total, 8096k used, 4186204k free, 3598120k cached
> PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
> 12352 mara 20 0 23.9g 23g 1612 R 99.7 33.8 101:19.17
> mmpbsa_py_nabnm
> 9718 mara 20 0 98.0m 1828 848 S 0.3 0.0 0:23.02 sshd
> 12130 mara 20 0 98.6m 840 704 S 0.3 0.0 2:01.75 sadc
>
> ---------------
>
> It goes well for several hours until it reach certain point in which
> some first phase is done and
> these information are written at the end of the
> _MMPBSA_complex_nm.out.0 .
>
> -------------------
> ff: 1 -32142.52 10756.97 -4400.07 -28725.03 0.00 -9774.39
> 4.70e-02
>
> Energy = -3.2142522781e+04
> RMS gradient = 4.6957044817e-02
> allocation failure in vector: nh = -1336854855
> -------------------
>
> after reaching this point the calculation crashes :
>
> "allocation failure in vector: nh = -1336854855"
>
> I tried several times on my machine and also on our new cluster with
> several such complexes (differing in ligand only).
> In all cases exactly the same problem appeared. I am using patched
> Amber14 (AT14).
>
> Compilers used for Amber compilation:
>
> gcc version 4.4.7 20120313 (Red Hat 4.4.7-4) (GCC) (my machine)
> gcc version 4.8.3 (Gentoo 4.8.3 p1.1, pie-0.5.9) (cluster)
>
> With smaller molecular systems I had never problems and results were
> always successfully calculated.
> This is the first time I see such error.
>
> Please find the full listing of the files "mmpbsa.out" and
> "_MMPBSA_complex_nm.out.0" below.
>
> I would be really grateful for any useful comment/advice.
>
> Best wishes,
>
> Marek
>
>
> ****mmpbsa.out****
> ****mmpbsa.out****
> ****mmpbsa.out****
>
> ---------------------------------------------------------------------
> mmpbsa_py_nabnmode found! Using /opt/amber14/bin/mmpbsa_py_nabnmode
> Preparing trajectories for simulation...
> /opt/amber14/bin/MMPBSA_mods/make_trajs.py:631: UserWarning: Solvated
> topology 0 has IFBOX == 0
> warn('Solvated topology %s has IFBOX == 0' % ifbox)
> 1000 frames were processed by cpptraj for use in calculation.
> 1 frames were processed by cpptraj for nmode calculations.
>
> Running calculations on normal system...
>
> Beginning nmode calculations with /opt/amber14/bin/mmpbsa_py_nabnmode
> calculating complex contribution...
> Line minimizer aborted: step at upper bound 0.0056862965
> Line minimizer aborted: step at upper bound 0.035691416
> Line minimizer aborted: step at upper bound 0.0037704713
> Line minimizer aborted: step at upper bound 0.019380361
> Line minimizer aborted: step at upper bound 0.0038443727
> Line minimizer aborted: step at upper bound 0.0241034
> Line minimizer aborted: step at upper bound 0.0016834349
> Line minimizer aborted: step at upper bound 0.0011799007
> Line minimizer aborted: step at upper bound 0.0046195672
> Line minimizer aborted: step at upper bound 0.033733268
> Line minimizer aborted: step at upper bound 0.0011396902
> Line minimizer aborted: step at upper bound 0.053278437
> Line minimizer aborted: step at upper bound 0.11619027
> Line minimizer aborted: step at upper bound 0.00089179101
> Line minimizer aborted: step at upper bound 0.00063257375
> Line minimizer aborted: step at upper bound 0.068949936
> Line minimizer aborted: step at upper bound 0.064370326
> Line minimizer aborted: step at upper bound 0.091775495
> Line minimizer aborted: step at upper bound 0.086691914
> Line minimizer aborted: step at upper bound 0.088200329
> FATAL: allocation failure in vector()
> File "/opt/amber14/bin/MMPBSA.py.MPI", line 96, in <module>
> app.run_mmpbsa()
> File "/opt/amber14/bin/MMPBSA_mods/main.py", line 218, in run_mmpbsa
> self.calc_list.run(rank, self.stdout)
> File "/opt/amber14/bin/MMPBSA_mods/calculation.py", line 79, in run
> calc.run(rank, stdout=stdout, stderr=stderr)
> File "/opt/amber14/bin/MMPBSA_mods/calculation.py", line 309, in run
> Calculation.run(self, rank, stdout=self.output % rank)
> File "/opt/amber14/bin/MMPBSA_mods/calculation.py", line 148, in run
> self.prmtop))
> CalcError: /opt/amber14/bin/mmpbsa_py_nabnmode failed with prmtop
> ../../prmtop/COM.prmtop!
> Exiting. All files have been retained.
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
> rank 0 in job 1 node25_46222 caused collective abort of all ranks
> exit status of rank 0: return code 1
> -------------------------------------------------------------
>
>
>
> ****_MMPBSA_complex_nm.out.0****
> ****_MMPBSA_complex_nm.out.0****
> ****_MMPBSA_complex_nm.out.0****
>
> -----------------------------------------------
> Reading parm file (../../prmtop/COM.prmtop)
> title:
> default_name
> Parameter topology includes 10-12 terms:
> These are assumed to be zero here (e.g. from TIP3P water)
> mm_options: ntpr=10000
> mm_options: diel=C
> mm_options: kappa=0.127315
> mm_options: cut=1000
> mm_options: gb=1
> mm_options: dielc=1.000000
> mm_options: temp0=298.150000
>
> Processing ASCII traj
>
> iter Total bad vdW elect nonpolar
> genBorn frms
> ff: 0 -21533.21 19436.99 -3137.97 -27163.25 0.00 -10668.99
> 1.82e+01
> Starting TNCG minimisation
> MIN: Iter = 0 NFunc = 1 E = -21533.21494 RMSG =
> 1.8225544e+01
> CG: It= 4 ( 0.394)q :-)
> LS: i= 1 lhs_f= -7025.3201 rhs_f= -1.3410099
> lhs_g= 607.86125 rhs_g= 12786.604
> rel_s= 0.9438854 abs_s= 5.9522888
> max_d= 0.15 i_xyz= 2599z
> LS: step= 0.9438854 it= 1
> MIN: Iter = 1 NFunc = 6 E = -28558.95821 RMSG =
> 5.3896249e+00
> CG: It= 6 ( 0.487)q :-)
> LS: i= 1 lhs_f= -1519.5767 rhs_f= -0.26702191
> lhs_g= 420.92165 rhs_g= 2787.1996
> rel_s= 0.86222643 abs_s= 5.0568971
> max_d= 0.15 i_xyz= 7298x
> LS: step= 0.86222643 it= 1
> MIN: Iter = 2 NFunc = 13 E = -30078.65643 RMSG =
> 2.3418687e+00
> CG: It= 50 ( 18.821)q :-(
> LS: i= 1 lhs_f= -71.897783 rhs_f= -0.0073009859
> lhs_g= 12180.391 rhs_g= 11555.654
> rel_s= 0.0056862965 abs_s= 1.5210044
> max_d= 0.15 i_xyz= 4153x
> LS: step= 0.0056862965 it= 1
> MIN: Iter = 3 NFunc = 64 E = -30150.57322 RMSG =
> 2.3200352e+00
> CG: It= 5 ( 0.166)q :-)
> LS: i= 1 lhs_f= -70.394485 rhs_f= -0.007369792
> lhs_g= 970.72121 rhs_g= 978.6675
> rel_s= 0.067773915 abs_s= 1.4228427
> max_d= 0.15 i_xyz= 4153x
> LS: step= 0.067773915 it= 1
> MIN: Iter = 4 NFunc = 70 E = -30220.98786 RMSG =
> 2.1707037e+00
> CG: It= 3 ( 0.401)q :-)
> LS: i= 1 lhs_f= -86.852048 rhs_f= -0.0092046843
> lhs_g= 747.59134 rhs_g= 763.77426
> rel_s= 0.10846419 abs_s= 1.3926609
> max_d= 0.15 i_xyz= 12617y
> LS: step= 0.10846419 it= 1
> MIN: Iter = 5 NFunc = 74 E = -30307.86301 RMSG =
> 1.9786841e+00
> CG: It= 3 ( 0.436)q :-)
> LS: i= 1 lhs_f= -98.706309 rhs_f= -0.010479037
> lhs_g= 789.55861 rhs_g= 805.67907
> rel_s= 0.11705819 abs_s= 1.4105217
> max_d= 0.15 i_xyz= 12617y
> LS: step= 0.11705819 it= 1
> MIN: Iter = 6 NFunc = 78 E = -30406.60117 RMSG =
> 1.9181179e+00
> CG: It= 3 ( 0.487)q :-)
> LS: i= 1 lhs_f= -150.23761 rhs_f= -0.016180296
> lhs_g= 971.38295 rhs_g= 1021.9638
> rel_s= 0.14249298 abs_s= 1.7428136
> max_d= 0.15 i_xyz= 12617y
> LS: step= 0.14249298 it= 1
> MIN: Iter = 7 NFunc = 82 E = -30556.89371 RMSG =
> 1.8017733e+00
> CG: It= 3 ( 0.157)q :-)
> LS: i= 1 lhs_f= -206.13983 rhs_f= -0.023001755
> lhs_g= 872.70882 rhs_g= 992.489
> rel_s= 0.20858245 abs_s= 2.2617215
> max_d= 0.15 i_xyz= 12618z
> LS: step= 0.20858245 it= 1
> MIN: Iter = 8 NFunc = 86 E = -30763.07277 RMSG =
> 1.6086706e+00
> CG: It= 3 ( 0.283)q :-)
> LS: i= 1 lhs_f= -208.07099 rhs_f= -0.024193852
> lhs_g= 618.89711 rhs_g= 774.6371
> rel_s= 0.28109249 abs_s= 2.6294897
> max_d= 0.15 i_xyz= 12618z
> LS: step= 0.28109249 it= 1
> MIN: Iter = 9 NFunc = 90 E = -30971.18536 RMSG =
> 1.3150622e+00
> CG: It= 3 ( 0.224)q :-)
> LS: i= 1 lhs_f= -214.02795 rhs_f= -0.027831384
> lhs_g= 317.75683 rhs_g= 530.05322
> rel_s= 0.47256096 abs_s= 3.582175
> max_d= 0.15 i_xyz= 12725y
> LS: step= 0.47256096 it= 1
> MIN: Iter = 10 NFunc = 94 E = -31185.25323 RMSG =
> 7.3433150e-01
> CG: It= 4 ( 0.358)q :-)
> LS: i= 1 lhs_f= -153.93492 rhs_f= -0.022603104
> lhs_g= 126.1028 rhs_g= 320.7562
> rel_s= 0.63421356 abs_s= 3.9246327
> max_d= 0.15 i_xyz= 12701y
> LS: step= 0.63421356 it= 1
> MIN: Iter = 11 NFunc = 99 E = -31339.22164 RMSG =
> 7.3767882e-01
> CG: It= 24 ( 0.493)q :-)
> LS: i= 1 lhs_f= -101.26376 rhs_f= -0.011314861
> lhs_g= 431.67946 rhs_g= 494.70482
> rel_s= 0.2058475 abs_s= 2.7330696
> max_d= 0.15 i_xyz= 1936x
> LS: step= 0.2058475 it= 1
> MIN: Iter = 12 NFunc = 124 E = -31440.49769 RMSG =
> 6.3646280e-01
> CG: It= 23 ( 0.490)q :-)
> LS: i= 1 lhs_f= -55.014969 rhs_f= -0.0058276971
> lhs_g= 474.1184 rhs_g= 481.85257
> rel_s= 0.10884922 abs_s= 1.9113369
> max_d= 0.15 i_xyz= 1936x
> LS: step= 0.10884922 it= 1
> MIN: Iter = 13 NFunc = 148 E = -31495.52231 RMSG =
> 5.8667138e-01
> CG: It= 14 ( 0.477)q :-)
> LS: i= 1 lhs_f= -62.871747 rhs_f= -0.0069057621
> lhs_g= 321.94793 rhs_g= 354.63124
> rel_s= 0.17525771 abs_s= 2.5266672
> max_d= 0.15 i_xyz= 1936x
> LS: step= 0.17525771 it= 1
> MIN: Iter = 14 NFunc = 163 E = -31558.40626 RMSG =
> 5.3198421e-01
> CG: It= 9 ( 0.438)q :-)
> LS: i= 1 lhs_f= -63.767355 rhs_f= -0.0075234041
> lhs_g= 172.97262 rhs_g= 225.95028
> rel_s= 0.29967051 abs_s= 2.9321955
> max_d= 0.15 i_xyz= 3787z
> LS: step= 0.29967051 it= 1
> MIN: Iter = 15 NFunc = 173 E = -31622.18353 RMSG =
> 4.8140188e-01
> CG: It= 8 ( 0.420)q :-)
> LS: i= 1 lhs_f= -53.755365 rhs_f= -0.0064027289
> lhs_g= 136.4803 rhs_g= 183.01115
> rel_s= 0.31486912 abs_s= 3.215093
> max_d= 0.15 i_xyz= 8236z
> LS: step= 0.31486912 it= 1
> MIN: Iter = 16 NFunc = 182 E = -31675.94699 RMSG =
> 4.6014097e-01
> CG: It= 8 ( 0.257)q :-)
> LS: i= 1 lhs_f= -40.769998 rhs_f= -0.0049061079
> lhs_g= 95.439152 rhs_g= 130.88089
> rel_s= 0.33736761 abs_s= 3.2113029
> max_d= 0.15 i_xyz= 8236z
> LS: step= 0.33736761 it= 1
> MIN: Iter = 17 NFunc = 191 E = -31716.72285 RMSG =
> 4.1833053e-01
> CG: It= 7 ( 0.442)q :-)
> LS: i= 1 lhs_f= -30.293667 rhs_f= -0.0037890424
> lhs_g= 54.928986 rhs_g= 82.303842
> rel_s= 0.41433524 abs_s= 3.1666501
> max_d= 0.15 i_xyz= 8236z
> LS: step= 0.41433524 it= 1
> MIN: Iter = 18 NFunc = 199 E = -31747.02347 RMSG =
> 3.3483060e-01
> CG: It= 4 ( 0.450)q :-)
> LS: i= 1 lhs_f= -19.028641 rhs_f= -0.0027484625
> lhs_g= 16.670477 rhs_g= 37.879977
> rel_s= 0.65301419 abs_s= 3.1463389
> max_d= 0.15 i_xyz= 8236z
> LS: step= 0.65301419 it= 1
> MIN: Iter = 19 NFunc = 204 E = -31766.05524 RMSG =
> 3.4633247e-01
> CG: It= 4 ( 0.278)q :-)
> LS: i= 1 lhs_f= -10.41161 rhs_f= -0.0018969183
> lhs_g= 1.9993663 rhs_g= 18.524866
> rel_s= 0.92158638 abs_s= 3.048601
> max_d= 0.15 i_xyz= 8236z
> LS: step= 0.92158638 it= 1
> MIN: Iter = 20 NFunc = 209 E = -31776.47015 RMSG =
> 1.8708893e-01
> CG: It= 50 ( 2.234)q :-(
> LS: i= 1 lhs_f= -12.266865 rhs_f= -0.0012544616
> lhs_g= 334.88017 rhs_g= 316.32689
> rel_s= 0.035691416 abs_s= 1.2627763
> max_d= 0.15 i_xyz= 576y
> LS: step= 0.035691416 it= 1
> MIN: Iter = 21 NFunc = 260 E = -31788.74082 RMSG =
> 2.0725628e-01
> CG: It= 6 ( 4.503)q :-((
> LS: i= 1 lhs_f= -7.4597407 rhs_f= -0.00075750344
> lhs_g= 1902.0349 rhs_g= 1808.1376
> rel_s= 0.0037704713 abs_s= 0.89330819
> max_d= 0.15 i_xyz= 576x
> LS: step= 0.0037704713 it= 1
> MIN: Iter = 22 NFunc = 268 E = -31796.20464 RMSG =
> 2.4497400e-01
> CG: It= 28 ( 0.437)q :-)
> LS: i= 1 lhs_f= -8.8846668 rhs_f= -0.0009155606
> lhs_g= 431.10221 rhs_g= 425.17503
> rel_s= 0.019380361 abs_s= 0.94028227
> max_d= 0.15 i_xyz= 632y
> LS: step= 0.019380361 it= 1
> MIN: Iter = 23 NFunc = 297 E = -31805.09313 RMSG =
> 2.5235293e-01
> CG: It= 13 ( 0.471)q :-)
> LS: i= 1 lhs_f= -13.391051 rhs_f= -0.0014339111
> lhs_g= 102.76679 rhs_g= 107.35097
> rel_s= 0.12021503 abs_s= 1.3902224
> max_d= 0.15 i_xyz= 629y
> LS: step= 0.12021503 it= 1
> MIN: Iter = 24 NFunc = 311 E = -31818.48940 RMSG =
> 2.3355033e-01
> CG: It= 6 ( 0.439)q :-)
> LS: i= 1 lhs_f= -15.713082 rhs_f= -0.0017084367
> lhs_g= 91.757645 rhs_g= 98.749154
> rel_s= 0.15570696 abs_s= 1.7652304
> max_d= 0.15 i_xyz= 629y
> LS: step= 0.15570696 it= 1
> MIN: Iter = 25 NFunc = 318 E = -31834.20697 RMSG =
> 2.3618300e-01
> CG: It= 4 ( 0.410)q :-)
> LS: i= 1 lhs_f= -14.741036 rhs_f= -0.0016401868
> lhs_g= 65.281425 rhs_g= 74.039295
> rel_s= 0.1993763 abs_s= 1.899942
> max_d= 0.15 i_xyz= 629y
> LS: step= 0.1993763 it= 1
> MIN: Iter = 26 NFunc = 323 E = -31848.95181 RMSG =
> 2.5459525e-01
> CG: It= 4 ( 0.381)q :-)
> LS: i= 1 lhs_f= -13.60424 rhs_f= -0.0015475072
> lhs_g= 50.74958 rhs_g= 60.978323
> rel_s= 0.2284019 abs_s= 2.1014624
> max_d= 0.15 i_xyz= 629y
> LS: step= 0.2284019 it= 1
> MIN: Iter = 27 NFunc = 328 E = -31862.55921 RMSG =
> 2.5318241e-01
> CG: It= 4 ( 0.334)q :-)
> LS: i= 1 lhs_f= -12.514558 rhs_f= -0.0015166152
> lhs_g= 28.102751 rhs_g= 39.044725
> rel_s= 0.34958722 abs_s= 2.3515767
> max_d= 0.15 i_xyz= 9757z
> LS: step= 0.34958722 it= 1
> MIN: Iter = 28 NFunc = 333 E = -31875.07638 RMSG =
> 2.4492917e-01
> CG: It= 4 ( 0.310)q :-)
> LS: i= 1 lhs_f= -9.4730773 rhs_f= -0.0011823532
> lhs_g= 18.051073 rhs_g= 27.367877
> rel_s= 0.38882004 abs_s= 2.3215743
> max_d= 0.15 i_xyz= 9757z
> LS: step= 0.38882004 it= 1
> MIN: Iter = 29 NFunc = 338 E = -31884.55148 RMSG =
> 2.4041075e-01
> CG: It= 4 ( 0.396)q :-)
> LS: i= 1 lhs_f= -7.6587642 rhs_f= -0.0010030811
> lhs_g= 11.114824 rhs_g= 19.220432
> rel_s= 0.46969445 abs_s= 2.3095699
> max_d= 0.15 i_xyz= 9757z
> LS: step= 0.46969445 it= 1
> MIN: Iter = 30 NFunc = 343 E = -31892.21212 RMSG =
> 2.3788447e-01
> CG: It= 3 ( 0.422)q :-)
> LS: i= 1 lhs_f= -5.4556581 rhs_f= -0.00084400913
> lhs_g= 3.3977228 rhs_g= 10.827709
> rel_s= 0.70154102 abs_s= 2.3484802
> max_d= 0.15 i_xyz= 9757z
> LS: step= 0.70154102 it= 1
> MIN: Iter = 31 NFunc = 347 E = -31897.66959 RMSG =
> 1.8232847e-01
> CG: It= 32 ( 19.483)q :-((
> LS: i= 1 lhs_f= -6.777009 rhs_f= -0.00070681525
> lhs_g= 633.76766 rhs_g= 655.00357
> rel_s= 0.0097119123 abs_s= 0.9438434
> max_d= 0.15 i_xyz= 629x
> LS: step= 0.0097119123 it= 1
> MIN: Iter = 32 NFunc = 381 E = -31904.45019 RMSG =
> 2.0604963e-01
> CG: It= 50 ( 0.934)q :-(
> LS: i= 1 lhs_f= -13.441678 rhs_f= -0.0014316129
> lhs_g= 118.67069 rhs_g= 123.24297
> rel_s= 0.10454565 abs_s= 2.2176878
> max_d= 0.15 i_xyz= 629y
> LS: step= 0.10454565 it= 1
> MIN: Iter = 33 NFunc = 432 E = -31917.89439 RMSG =
> 2.0165883e-01
> CG: It= 28 ( 0.486)q :-)
> LS: i= 1 lhs_f= -12.391266 rhs_f= -0.0013080527
> lhs_g= 119.37309 rhs_g= 120.92794
> rel_s= 0.09735115 abs_s= 2.159483
> max_d= 0.15 i_xyz= 3117z
> LS: step= 0.09735115 it= 1
> MIN: Iter = 34 NFunc = 461 E = -31930.28796 RMSG =
> 1.9638090e-01
> CG: It= 45 ( 20.711)q :-((
> LS: i= 1 lhs_f= -5.9073297 rhs_f= -0.00059827406
> lhs_g= 1493.0546 rhs_g= 1400.6099
> rel_s= 0.0038443727 abs_s= 1.4872889
> max_d= 0.15 i_xyz= 12228y
> LS: step= 0.0038443727 it= 1
> MIN: Iter = 35 NFunc = 508 E = -31936.19718 RMSG =
> 2.0248491e-01
> CG: It= 14 ( 0.477)q :-)
> LS: i= 1 lhs_f= -10.222937 rhs_f= -0.0010940842
> lhs_g= 78.41768 rhs_g= 81.859468
> rel_s= 0.12028857 abs_s= 1.9526585
> max_d= 0.15 i_xyz= 9639z
> LS: step= 0.12028857 it= 1
> MIN: Iter = 36 NFunc = 523 E = -31946.42319 RMSG =
> 1.9303247e-01
> CG: It= 7 ( 0.387)q :-)
> LS: i= 1 lhs_f= -10.012922 rhs_f= -0.001129266
> lhs_g= 39.798798 rhs_g= 46.604036
> rel_s= 0.2180797 abs_s= 1.9503147
> max_d= 0.15 i_xyz= 9639z
> LS: step= 0.2180797 it= 1
> MIN: Iter = 37 NFunc = 531 E = -31956.43879 RMSG =
> 1.7428087e-01
> CG: It= 3 ( 0.477)q :-)
> LS: i= 1 lhs_f= -8.1489858 rhs_f= -0.00099301292
> lhs_g= 17.432497 rhs_g= 24.318246
> rel_s= 0.36750662 abs_s= 1.9300458
> max_d= 0.15 i_xyz= 9639z
> LS: step= 0.36750662 it= 1
> MIN: Iter = 38 NFunc = 535 E = -31964.59075 RMSG =
> 1.2869495e-01
> CG: It= 4 ( 0.296)q :-)
> LS: i= 1 lhs_f= -6.7465944 rhs_f= -0.00078215411
> lhs_g= 21.542012 rhs_g= 27.085278
> rel_s= 0.25989717 abs_s= 1.9340663
> max_d= 0.15 i_xyz= 9639z
> LS: step= 0.25989717 it= 1
> MIN: Iter = 39 NFunc = 540 E = -31971.33938 RMSG =
> 1.2283134e-01
> CG: It= 6 ( 0.364)q :-)
> LS: i= 1 lhs_f= -5.4541298 rhs_f= -0.00064447133
> lhs_g= 15.461529 rhs_g= 20.663545
> rel_s= 0.28069926 abs_s= 1.8895713
> max_d= 0.15 i_xyz= 9639z
> LS: step= 0.28069926 it= 1
> MIN: Iter = 40 NFunc = 547 E = -31976.79505 RMSG =
> 1.1934421e-01
> CG: It= 6 ( 0.350)q :-)
> LS: i= 1 lhs_f= -4.5585772 rhs_f= -0.00060150938
> lhs_g= 6.7135971 rhs_g= 12.62676
> rel_s= 0.42873899 abs_s= 2.0380832
> max_d= 0.15 i_xyz= 9639z
> LS: step= 0.42873899 it= 1
> MIN: Iter = 41 NFunc = 554 E = -31981.35556 RMSG =
> 1.1061162e-01
> CG: It= 50 ( 5.494)q :-(
> LS: i= 1 lhs_f= -4.0654259 rhs_f= -0.00041217618
> lhs_g= 165.82336 rhs_g= 153.903
> rel_s= 0.0241034 abs_s= 1.1539197
> max_d= 0.15 i_xyz= 6305z
> LS: step= 0.0241034 it= 1
> MIN: Iter = 42 NFunc = 605 E = -31985.42264 RMSG =
> 1.1841307e-01
> CG: It= 8 ( 4.955)q :-((
> LS: i= 1 lhs_f= -3.2398925 rhs_f= -0.00032226914
> lhs_g= 1964.0769 rhs_g= 1722.9191
> rel_s= 0.0016834349 abs_s= 0.91847476
> max_d= 0.15 i_xyz= 6306z
> LS: step= 0.0016834349 it= 1
> MIN: Iter = 43 NFunc = 615 E = -31988.66422 RMSG =
> 1.2971475e-01
> CG: It= 1 (999.999)q :-((
> LS: i= 1 lhs_f= -2.9781281 rhs_f= -0.00031593259
> lhs_g= 45.225706 rhs_g= 47.723121
> rel_s= 0.059581043 abs_s= 0.92530697
> max_d= 0.15 i_xyz= 6305z
> LS: step= 0.059581043 it= 1
> MIN: Iter = 44 NFunc = 618 E = -31991.64407 RMSG =
> 2.2251298e-01
> CG: It= 14 ( 10.729)q :-((
> LS: i= 1 lhs_f= -3.4788255 rhs_f= -0.00035723926
> lhs_g= 2756.567 rhs_g= 2724.9356
> rel_s= 0.0011799007 abs_s= 0.86777367
> max_d= 0.15 i_xyz= 6306z
> LS: step= 0.0011799007 it= 1
> MIN: Iter = 45 NFunc = 634 E = -31995.12488 RMSG =
> 2.3317827e-01
> CG: It= 5 ( 0.262)q :-)
> LS: i= 1 lhs_f= -2.84807 rhs_f= -0.00035833312
> lhs_g= 6.9468053 rhs_g= 12.92076
> rel_s= 0.24959817 abs_s= 0.87775636
> max_d= 0.15 i_xyz= 6306z
> LS: step= 0.24959817 it= 1
> MIN: Iter = 46 NFunc = 640 E = -31997.97447 RMSG =
> 2.2226561e-01
> CG: It= 50 ( 0.893)q :-(
> LS: i= 1 lhs_f= -7.7124006 rhs_f= -0.00081797869
> lhs_g= 70.88887 rhs_g= 73.050263
> rel_s= 0.1007773 abs_s= 2.339612
> max_d= 0.15 i_xyz= 12769x
> LS: step= 0.1007773 it= 1
> MIN: Iter = 47 NFunc = 691 E = -32005.68803 RMSG =
> 2.2090344e-01
> CG: It= 23 ( 0.498)q :-)
> LS: i= 1 lhs_f= -5.5741381 rhs_f= -0.00058844364
> lhs_g= 62.85868 rhs_g= 64.418227
> rel_s= 0.082212643 abs_s= 1.8276632
> max_d= 0.15 i_xyz= 9364z
> LS: step= 0.082212643 it= 1
> MIN: Iter = 48 NFunc = 715 E = -32011.26375 RMSG =
> 2.1496606e-01
> CG: It= 11 ( 0.376)q :-)
> LS: i= 1 lhs_f= -6.8844829 rhs_f= -0.0007973022
> lhs_g= 22.309796 rhs_g= 28.145956
> rel_s= 0.25494674 abs_s= 2.1434464
> max_d= 0.15 i_xyz= 9364z
> LS: step= 0.25494674 it= 1
> MIN: Iter = 49 NFunc = 727 E = -32018.15045 RMSG =
> 1.7479416e-01
> CG: It= 5 ( 0.500)q :-)
> LS: i= 1 lhs_f= -6.568506 rhs_f= -0.00085895139
> lhs_g= 9.1404323 rhs_g= 15.560667
> rel_s= 0.4968015 abs_s= 2.5357381
> max_d= 0.15 i_xyz= 7252z
> LS: step= 0.4968015 it= 1
> MIN: Iter = 50 NFunc = 733 E = -32024.72071 RMSG =
> 1.4695639e-01
> CG: It= 7 ( 0.475)q :-)
> LS: i= 1 lhs_f= -5.5251564 rhs_f= -0.00067899872
> lhs_g= 11.370231 rhs_g= 16.598322
> rel_s= 0.36816905 abs_s= 2.5324106
> max_d= 0.15 i_xyz= 7252z
> LS: step= 0.36816905 it= 1
> MIN: Iter = 51 NFunc = 741 E = -32030.24698 RMSG =
> 1.5344842e-01
> CG: It= 7 ( 0.297)q :-)
> LS: i= 1 lhs_f= -4.8966444 rhs_f= -0.00061797409
> lhs_g= 8.6652538 rhs_g= 13.794591
> rel_s= 0.40318462 abs_s= 2.5230236
> max_d= 0.15 i_xyz= 7252z
> LS: step= 0.40318462 it= 1
> MIN: Iter = 52 NFunc = 749 E = -32035.14471 RMSG =
> 1.4005793e-01
> CG: It= 7 ( 0.391)q :-)
> LS: i= 1 lhs_f= -3.8830105 rhs_f= -0.0004959579
> lhs_g= 6.6500336 rhs_g= 11.050892
> rel_s= 0.40391502 abs_s= 2.370428
> max_d= 0.15 i_xyz= 12588y
> LS: step= 0.40391502 it= 1
> MIN: Iter = 53 NFunc = 757 E = -32039.02880 RMSG =
> 1.3184823e-01
> CG: It= 43 ( 21.778)q :-((
> LS: i= 1 lhs_f= -4.2714079 rhs_f= -0.00043984113
> lhs_g= 861.13386 rhs_g= 856.91366
> rel_s= 0.0046195672 abs_s= 1.5506514
> max_d= 0.15 i_xyz= 12588y
> LS: step= 0.0046195672 it= 1
> MIN: Iter = 54 NFunc = 802 E = -32043.30157 RMSG =
> 1.4411090e-01
> CG: It= 20 ( 0.482)q :-)
> LS: i= 1 lhs_f= -5.4457092 rhs_f= -0.00064409271
> lhs_g= 14.936205 rhs_g= 19.740496
> rel_s= 0.29365192 abs_s= 2.1113676
> max_d= 0.15 i_xyz= 12588y
> LS: step= 0.29365192 it= 1
> MIN: Iter = 55 NFunc = 823 E = -32048.74882 RMSG =
> 1.2432509e-01
> CG: It= 13 ( 0.499)q :-)
> LS: i= 1 lhs_f= -5.329134 rhs_f= -0.00065948803
> lhs_g= 10.805289 rhs_g= 16.149068
> rel_s= 0.36753775 abs_s= 2.0406401
> max_d= 0.15 i_xyz= 12587x
> LS: step= 0.36753775 it= 1
> MIN: Iter = 56 NFunc = 837 E = -32054.07946 RMSG =
> 1.2210180e-01
> CG: It= 16 ( 0.483)q :-)
> LS: i= 1 lhs_f= -4.3800511 rhs_f= -0.00053706482
> lhs_g= 9.4955452 rhs_g= 14.028754
> rel_s= 0.3445483 abs_s= 2.1243305
> max_d= 0.15 i_xyz= 12587x
> LS: step= 0.3445483 it= 1
> MIN: Iter = 57 NFunc = 854 E = -32058.46076 RMSG =
> 1.2718871e-01
> CG: It= 50 ( 2.769)q :-(
> LS: i= 1 lhs_f= -3.808732 rhs_f= -0.00038788327
> lhs_g= 110.1799 rhs_g= 103.48684
> rel_s= 0.033733268 abs_s= 1.6532676
> max_d= 0.15 i_xyz= 3953z
> LS: step= 0.033733268 it= 1
> MIN: Iter = 58 NFunc = 905 E = -32062.27060 RMSG =
> 1.3377202e-01
> CG: It= 14 ( 10.501)q :-((
> LS: i= 1 lhs_f= -2.9616123 rhs_f= -0.00030019511
> lhs_g= 2518.6986 rhs_g= 2370.6056
> rel_s= 0.0011396902 abs_s= 1.2650823
> max_d= 0.15 i_xyz= 3953z
> LS: step= 0.0011396902 it= 1
> MIN: Iter = 59 NFunc = 921 E = -32065.23336 RMSG =
> 1.4754163e-01
> CG: It= 8 ( 0.442)q :-)
> LS: i= 1 lhs_f= -3.0015562 rhs_f= -0.00031542419
> lhs_g= 31.998781 rhs_g= 32.142861
> rel_s= 0.088318764 abs_s= 1.3195616
> max_d= 0.15 i_xyz= 3953z
> LS: step= 0.088318764 it= 1
> MIN: Iter = 60 NFunc = 930 E = -32068.23644 RMSG =
> 1.4760406e-01
> CG: It= 6 ( 0.388)q :-)
> LS: i= 1 lhs_f= -2.9298865 rhs_f= -0.00031072327
> lhs_g= 26.726855 rhs_g= 27.411298
> rel_s= 0.10202032 abs_s= 1.3274988
> max_d= 0.15 i_xyz= 3953z
> LS: step= 0.10202032 it= 1
> MIN: Iter = 61 NFunc = 937 E = -32071.16733 RMSG =
> 1.5076091e-01
> CG: It= 6 ( 0.327)q :-)
> LS: i= 1 lhs_f= -2.895647 rhs_f= -0.00031356708
> lhs_g= 18.687443 rhs_g= 20.060908
> rel_s= 0.14067677 abs_s= 1.3980481
> max_d= 0.15 i_xyz= 3953z
> LS: step= 0.14067677 it= 1
> MIN: Iter = 62 NFunc = 944 E = -32074.06405 RMSG =
> 1.4861493e-01
> CG: It= 6 ( 0.302)q :-)
> LS: i= 1 lhs_f= -2.944455 rhs_f= -0.00032502426
> lhs_g= 14.663087 rhs_g= 16.414697
> rel_s= 0.17820727 abs_s= 1.4648915
> max_d= 0.15 i_xyz= 11722y
> LS: step= 0.17820727 it= 1
> MIN: Iter = 63 NFunc = 951 E = -32077.00939 RMSG =
> 1.4688293e-01
> CG: It= 6 ( 0.366)q :-)
> LS: i= 1 lhs_f= -2.7871874 rhs_f= -0.00031538973
> lhs_g= 10.893362 rhs_g= 12.915227
> rel_s= 0.21977992 abs_s= 1.4780026
> max_d= 0.15 i_xyz= 11722y
> LS: step= 0.21977992 it= 1
> MIN: Iter = 64 NFunc = 958 E = -32079.79755 RMSG =
> 1.2915647e-01
> CG: It= 3 ( 0.441)q :-)
> LS: i= 1 lhs_f= -2.3603925 rhs_f= -0.00029565745
> lhs_g= 4.3684866 rhs_g= 6.6456259
> rel_s= 0.40040127 abs_s= 1.5202929
> max_d= 0.15 i_xyz= 11722y
> LS: step= 0.40040127 it= 1
> MIN: Iter = 65 NFunc = 962 E = -32082.15901 RMSG =
> 8.9734011e-02
> CG: It= 4 ( 0.195)q :-)
> LS: i= 1 lhs_f= -1.6027908 rhs_f= -0.00022805129
> lhs_g= 1.5868288 rhs_g= 3.7913509
> rel_s= 0.54135364 abs_s= 1.6070467
> max_d= 0.15 i_xyz= 11722y
> LS: step= 0.54135364 it= 1
> MIN: Iter = 66 NFunc = 967 E = -32083.76266 RMSG =
> 7.7185384e-02
> CG: It= 50 ( 3.514)q :-(
> LS: i= 1 lhs_f= -2.5371305 rhs_f= -0.0002764305
> lhs_g= 50.151944 rhs_g= 62.662743
> rel_s= 0.039702611 abs_s= 1.1388299
> max_d= 0.15 i_xyz= 6532y
> LS: step= 0.039702611 it= 1
> MIN: Iter = 67 NFunc = 1018 E = -32086.30088 RMSG =
> 1.6095729e-01
> CG: It= 3 ( 0.399)q :-)
> LS: i= 1 lhs_f= -1.8306459 rhs_f= -0.00023419183
> lhs_g= 2.8388022 rhs_g= 5.2029827
> rel_s= 0.40509966 abs_s= 0.97185713
> max_d= 0.15 i_xyz= 6532y
> LS: step= 0.40509966 it= 1
> MIN: Iter = 68 NFunc = 1022 E = -32088.13262 RMSG =
> 2.2029109e-01
> CG: It= 31 ( 21.432)q :-((
> LS: i= 1 lhs_f= -3.2030786 rhs_f= -0.00033203252
> lhs_g= 2070.7771 rhs_g= 2129.9397
> rel_s= 0.001402994 abs_s= 1.3571207
> max_d= 0.15 i_xyz= 2781x
> LS: step= 0.001402994 it= 1
> MIN: Iter = 69 NFunc = 1055 E = -32091.33686 RMSG =
> 2.2459704e-01
> CG: It= 6 ( 0.406)q :-)
> LS: i= 1 lhs_f= -2.6911514 rhs_f= -0.00039628247
> lhs_g= 2.0806786 rhs_g= 5.940102
> rel_s= 0.60041767 abs_s= 1.3766041
> max_d= 0.15 i_xyz= 6532y
> LS: step= 0.60041767 it= 1
> MIN: Iter = 70 NFunc = 1062 E = -32094.02863 RMSG =
> 2.1051288e-01
> CG: It= 50 ( 15.251)q :-(
> LS: i= 1 lhs_f= -3.1117763 rhs_f= -0.00032081333
> lhs_g= 253.35008 rhs_g= 253.89079
> rel_s= 0.011372291 abs_s= 1.561825
> max_d= 0.15 i_xyz= 3236z
> LS: step= 0.011372291 it= 1
> MIN: Iter = 71 NFunc = 1113 E = -32097.14137 RMSG =
> 2.1569412e-01
> CG: It= 4 ( 0.490)q :-)
> LS: i= 1 lhs_f= -2.6044797 rhs_f= -0.00031113036
> lhs_g= 8.7684231 rhs_g= 13.5912
> rel_s= 0.20602841 abs_s= 1.5083342
> max_d= 0.15 i_xyz= 2470z
> LS: step= 0.20602841 it= 1
> MIN: Iter = 72 NFunc = 1118 E = -32099.74687 RMSG =
> 1.9214790e-01
> CG: It= 50 ( 2.244)q :-(
> LS: i= 1 lhs_f= -3.170024 rhs_f= -0.00031042206
> lhs_g= 60.56197 rhs_g= 52.437697
> rel_s= 0.053278437 abs_s= 1.4395356
> max_d= 0.15 i_xyz= 2155z
> LS: step= 0.053278437 it= 1
> MIN: Iter = 73 NFunc = 1169 E = -32102.91775 RMSG =
> 1.8779603e-01
> CG: It= 2 (999.999)q :-((
> LS: i= 1 lhs_f= -2.2712476 rhs_f= -0.00023737502
> lhs_g= 91.069978 rhs_g= 94.57328
> rel_s= 0.022589627 abs_s= 1.2352266
> max_d= 0.15 i_xyz= 2155z
> LS: step= 0.022589627 it= 1
> MIN: Iter = 74 NFunc = 1173 E = -32105.18993 RMSG =
> 2.1453244e-01
> CG: It= 4 ( 0.495)q :-)
> LS: i= 1 lhs_f= -2.1539043 rhs_f= -0.00027777024
> lhs_g= 4.6249066 rhs_g= 10.52287
> rel_s= 0.23757133 abs_s= 1.2888508
> max_d= 0.15 i_xyz= 2155z
> LS: step= 0.23757133 it= 1
> MIN: Iter = 75 NFunc = 1178 E = -32107.34484 RMSG =
> 1.8713307e-01
> CG: It= 29 ( 0.470)q :-)
> LS: i= 1 lhs_f= -4.1018474 rhs_f= -0.00045741265
> lhs_g= 17.588982 rhs_g= 19.963652
> rel_s= 0.20621046 abs_s= 1.561182
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.20621046 it= 1
> MIN: Iter = 76 NFunc = 1208 E = -32111.44740 RMSG =
> 1.5632971e-01
> CG: It= 13 ( 0.469)q :-)
> LS: i= 1 lhs_f= -2.9826005 rhs_f= -0.00031502651
> lhs_g= 24.447985 rhs_g= 24.401686
> rel_s= 0.11619027 abs_s= 1.5349962
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.11619027 it= 1
> MIN: Iter = 77 NFunc = 1222 E = -32114.43107 RMSG =
> 1.4361251e-01
> CG: It= 22 ( 19.400)q :-((
> LS: i= 1 lhs_f= -2.7013482 rhs_f= -0.00027181717
> lhs_g= 2982.4576 rhs_g= 2743.1927
> rel_s= 0.00089179101 abs_s= 1.4808764
> max_d= 0.15 i_xyz= 8547y
> LS: step= 0.00089179101 it= 1
> MIN: Iter = 78 NFunc = 1246 E = -32117.13330 RMSG =
> 1.5082467e-01
> CG: It= 31 ( 27.938)q :-((
> LS: i= 1 lhs_f= -2.4533821 rhs_f= -0.00025260605
> lhs_g= 3599.8601 rhs_g= 3593.9754
> rel_s= 0.00063257375 abs_s= 1.3863395
> max_d= 0.15 i_xyz= 8547y
> LS: step= 0.00063257375 it= 1
> MIN: Iter = 79 NFunc = 1279 E = -32119.58756 RMSG =
> 1.5680835e-01
> CG: It= 6 ( 0.409)q :-)
> LS: i= 1 lhs_f= -2.9260124 rhs_f= -0.00035393917
> lhs_g= 7.1871013 rhs_g= 10.287088
> rel_s= 0.30965542 abs_s= 1.5050443
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.30965542 it= 1
> MIN: Iter = 80 NFunc = 1286 E = -32122.51469 RMSG =
> 1.2780664e-01
> CG: It= 3 ( 0.414)q :-)
> LS: i= 1 lhs_f= -1.9391745 rhs_f= -0.00030915322
> lhs_g= 1.0178865 rhs_g= 3.8546418
> rel_s= 0.72182555 abs_s= 1.4641543
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.72182555 it= 1
> MIN: Iter = 81 NFunc = 1290 E = -32124.45504 RMSG =
> 8.5587996e-02
> CG: It= 50 ( 1.072)q :-(
> LS: i= 1 lhs_f= -1.8143392 rhs_f= -0.0001887269
> lhs_g= 25.114995 rhs_g= 24.634426
> rel_s= 0.068949936 abs_s= 1.1609604
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.068949936 it= 1
> MIN: Iter = 82 NFunc = 1341 E = -32126.27018 RMSG =
> 8.3501995e-02
> CG: It= 27 ( 0.492)q :-)
> LS: i= 1 lhs_f= -1.7744937 rhs_f= -0.00018405658
> lhs_g= 26.422665 rhs_g= 25.734051
> rel_s= 0.064370326 abs_s= 1.0480015
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.064370326 it= 1
> MIN: Iter = 83 NFunc = 1369 E = -32128.04554 RMSG =
> 8.1966600e-02
> CG: It= 14 ( 0.492)q :-)
> LS: i= 1 lhs_f= -1.7304847 rhs_f= -0.00018172504
> lhs_g= 17.85104 rhs_g= 17.820937
> rel_s= 0.091775495 abs_s= 1.043312
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.091775495 it= 1
> MIN: Iter = 84 NFunc = 1384 E = -32129.77696 RMSG =
> 7.9647788e-02
> CG: It= 14 ( 0.309)q :-)
> LS: i= 1 lhs_f= -1.6808366 rhs_f= -0.00017622401
> lhs_g= 18.380878 rhs_g= 18.294856
> rel_s= 0.086691914 abs_s= 1.0390333
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.086691914 it= 1
> MIN: Iter = 85 NFunc = 1399 E = -32131.45849 RMSG =
> 7.7837637e-02
> CG: It= 13 ( 0.324)q :-)
> LS: i= 1 lhs_f= -1.5166213 rhs_f= -0.00015914385
> lhs_g= 16.285362 rhs_g= 16.239108
> rel_s= 0.088200329 abs_s= 1.0407643
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.088200329 it= 1
> MIN: Iter = 86 NFunc = 1413 E = -32132.97579 RMSG =
> 7.7841177e-02
> CG: It= 13 ( 0.215)q :-)
> LS: i= 1 lhs_f= -1.4652684 rhs_f= -0.00015488259
> lhs_g= 13.389868 rhs_g= 13.553384
> rel_s= 0.10284836 abs_s= 1.0394714
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.10284836 it= 1
> MIN: Iter = 87 NFunc = 1427 E = -32134.44173 RMSG =
> 7.6614150e-02
> CG: It= 12 ( 0.433)q :-)
> LS: i= 1 lhs_f= -1.3518921 rhs_f= -0.00014360675
> lhs_g= 11.169801 rhs_g= 11.419156
> rel_s= 0.11318356 abs_s= 1.0375654
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.11318356 it= 1
> MIN: Iter = 88 NFunc = 1440 E = -32135.79425 RMSG =
> 7.4896458e-02
> CG: It= 6 ( 0.455)q :-)
> LS: i= 1 lhs_f= -1.2739462 rhs_f= -0.00014649664
> lhs_g= 4.1159065 rhs_g= 5.0038872
> rel_s= 0.26348912 abs_s= 1.0372109
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.26348912 it= 1
> MIN: Iter = 89 NFunc = 1447 E = -32137.06887 RMSG =
> 6.8545376e-02
> CG: It= 7 ( 0.263)q :-)
> LS: i= 1 lhs_f= -1.1429974 rhs_f= -0.00012399424
> lhs_g= 6.8897866 rhs_g= 7.3790455
> rel_s= 0.15123205 abs_s= 1.0124521
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.15123205 it= 1
> MIN: Iter = 90 NFunc = 1455 E = -32138.21233 RMSG =
> 6.7191383e-02
> CG: It= 6 ( 0.188)q :-)
> LS: i= 1 lhs_f= -1.0139244 rhs_f= -0.00011131589
> lhs_g= 5.1987953 rhs_g= 5.7061919
> rel_s= 0.17557121 abs_s= 1.0118709
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.17557121 it= 1
> MIN: Iter = 91 NFunc = 1462 E = -32139.22675 RMSG =
> 6.2202241e-02
> CG: It= 6 ( 0.357)q :-)
> LS: i= 1 lhs_f= -0.88171102 rhs_f= -9.7819655e-05
> lhs_g= 4.0263136 rhs_g= 4.528413
> rel_s= 0.1944118 abs_s= 1.0110255
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.1944118 it= 1
> MIN: Iter = 92 NFunc = 1469 E = -32140.10886 RMSG =
> 5.6656025e-02
> CG: It= 5 ( 0.433)q :-)
> LS: i= 1 lhs_f= -0.75303261 rhs_f= -8.5370982e-05
> lhs_g= 2.8103569 rhs_g= 3.3229457
> rel_s= 0.23122221 abs_s= 1.008722
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.23122221 it= 1
> MIN: Iter = 93 NFunc = 1475 E = -32140.86228 RMSG =
> 5.3510187e-02
> CG: It= 4 ( 0.423)q :-)
> LS: i= 1 lhs_f= -0.62522649 rhs_f= -7.3426741e-05
> lhs_g= 1.7380231 rhs_g= 2.2328474
> rel_s= 0.2959632 abs_s= 1.0095234
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.2959632 it= 1
> MIN: Iter = 94 NFunc = 1480 E = -32141.48779 RMSG =
> 5.4855407e-02
> CG: It= 5 ( 0.481)q :-)
> LS: i= 1 lhs_f= -0.54484913 rhs_f= -6.5127596e-05
> lhs_g= 1.3580056 rhs_g= 1.8285934
> rel_s= 0.32054603 abs_s= 1.0104401
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.32054603 it= 1
> MIN: Iter = 95 NFunc = 1486 E = -32142.03303 RMSG =
> 5.0292941e-02
> CG: It= 5 ( 0.459)q :-)
> LS: i= 1 lhs_f= -0.48950687 rhs_f= -6.0414601e-05
> lhs_g= 0.97619289 rhs_g= 1.4180733
> rel_s= 0.38342968 abs_s= 1.0259204
> max_d= 0.15 i_xyz= 1994z
> LS: step= 0.38342968 it= 1
> MIN: Iter = 96 NFunc = 1492 E = -32142.52278 RMSG =
> 4.6957045e-02
> ----------------------------------------------------------------
> END: :-) E = -32142.52278 RMSG = 0.0469570
>
> ----Convergence Satisfied----
>
> iter Total bad vdW elect nonpolar
> genBorn frms
> ff: 1 -32142.52 10756.97 -4400.07 -28725.03 0.00 -9774.39
> 4.70e-02
>
> Energy = -3.2142522781e+04
> RMS gradient = 4.6957044817e-02
> allocation failure in vector: nh = -1336854855
>
> -----------------------------------------------
>
>
>
>
>
>
>
>
>
>
--
Tato zpráva byla vytvořena převratným poštovním klientem Opery:
http://www.opera.com/mail/
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Received on Tue Feb 17 2015 - 08:00:03 PST
