dear all:
i have create the simplex and swarm executable in siesta 3rc2 version, but when
i have tested their function using the file in Examples ( Basis_Optim for H2O
basis optimization) the run was stoped, i will give below all details:
- in the Optimizer makefile : the Fc=gfortran -openmp was choosed before create
the simplex executable
- the siesta package was installed in; /home/siesta
cd /home/siesta/Util/Optimizer/Examples/basis_Optim
/home/siesta/Util/Optimizer/simplex
then the next files appear:
best_so_far.sed, initial.sed, job_0001 and job_0002
and the next message appear in the terminal windows:
s_z1_rc_O 2.50 8.00 7.98777
spl_s_O 0.05 0.5 0.15
p_z1_rc_O 2.50 8.00 5.6175
spl_p_O 0.05 0.5 0.4846
d_z1_rc_O 2.50 8.00 6.6136
s_z1_rc_H 2.00 8.00 4.2043
spl_s_H 0.05 0.8 0.41047
p_z1_rc_H 2.00 8.00 2.442
0.40000002 0.500000000 1.0000000000002E-002
40 1.0000000008E-005
start of an amoeba cycle: [lambda =0.40000000002]
sh: /usr/bin/sh: permission denied
STOP OPTIM_OUTPUt file not available
/home/siesta/Util/Optimizer/Examples/basis_Optim
run_script.sh: line 26 : syntax error: unexpected end of file
this is what appear in the screen, i should add that i have repeated the run
many times and allways the same behaviour expected that for the first time a
folder named job0001 was created and it contain the fdf file and the outfile
empty
the job0001.sed contain:
s/$s_z1_rc_O/7.9865777/g
s/$spl_s_O/.1500000/g
s/$p_z1_rc_O/5.6175359/g
s/$spl_p_O/.4846619/g
s/$d_z1_rc_O/6.6136023/g
s/$s_z1_rc_H/4.2043454/g
s/$spl_s_H/.4104777/g
s/$p_z1_rc_H/2.4425256/g
the job_0002 contain
s/$s_z1_rc_O/7.9865777/g
s/$spl_s_O/.1500000/g
s/$p_z1_rc_O/5.6175359/g
s/$spl_p_O/.4846619/g
s/$d_z1_rc_O/8.0000000/g
s/$s_z1_rc_H/4.2043454/g
s/$spl_s_H/.4104777/g
s/$p_z1_rc_H/2.4425256/g
the best_so_far contain:
s/$s_z1_rc_O/7.9865777/g
s/$spl_s_O/.1500000/g
s/$p_z1_rc_O/5.6175359/g
s/$spl_p_O/.4846619/g
s/$d_z1_rc_O/6.6136023/g
s/$s_z1_rc_H/4.2043454/g
s/$spl_s_H/.4104777/g
s/$p_z1_rc_H/2.4425256/g
if any one have a solution please send to me as soon as possible
best regards
