Talk:Mod:Hunt Research Group/ocheck
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ocheck.py
output
ocheck.py p8222_027
input file is p8222_027.out
Total Energy : -892.44787699367293 Eh -24284.74135 eV
Last Energy change ... 3.2196e-10 Tolerance : 1.0000e-09
RMS gradient ... 0.0075587099
MAX gradient ... 0.0149001215
RMS gradient 0.0054263115 0.0000300000 NO
MAX gradient 0.0143512853 0.0001000000 NO
RMS step 0.0158010252 0.0006000000 NO
MAX step 0.0374977579 0.0010000000 NO
... and so on
Total Energy : -892.45914847286917 Eh -24285.04806 eV
Last Energy change ... 1.9827e-09 Tolerance : 1.0000e-09
RMS gradient ... 0.0000065264
MAX gradient ... 0.0000209208
Energy change -0.0000000873 0.0000010000 YES
RMS gradient 0.0000054636 0.0000300000 YES
MAX gradient 0.0000195749 0.0001000000 YES
RMS step 0.0002097952 0.0006000000 YES
MAX step 0.0010030423 0.0010000000 NO
Total Energy : -892.45914851067869 Eh -24285.04806 eV
Last Energy change ... -4.2110e-10 Tolerance : 1.0000e-09
0: 0.00 cm**-1
1: 0.00 cm**-1
2: 0.00 cm**-1
3: 0.00 cm**-1
4: 0.00 cm**-1
5: 0.00 cm**-1
6: 13.44 cm**-1
... and so on
tail /Volumes/Tricia_Database/Dropbox/DATABASE/IL_DATABASE/phosphonium_based/P8222_isolated/p8222_orca_files/p8222_027.out
Sum of individual times ... 18245.764 sec (= 304.096 min)
Startup calculation ... 190.324 sec (= 3.172 min) 1.0 %
SCF iterations ... 510.223 sec (= 8.504 min) 2.8 %
SCF Response ... 29.155 sec (= 0.486 min) 0.2 %
Property calculations ... 1.373 sec (= 0.023 min) 0.0 %
SCF Gradient evaluation ... 446.505 sec (= 7.442 min) 2.4 %
Geometry relaxation ... 0.739 sec (= 0.012 min) 0.0 %
Numerical frequency calculation ... 17067.445 sec (= 284.457 min) 93.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 5 hours 3 minutes 31 seconds 93 msec
ocheck.py
#!/opt/local/bin/python3
#
# ocheck.py outfile without extension
#
# script to check running jobs
#
import sys
import os
import re
dir_local=os.getcwd()
user=os.getenv("USER")
infile=str(sys.argv[1])
i_infile=infile.find('.out')
if (i_infile == -1):
base=infile
else:
base=infile[:i_infile]
#endif
infile=base+'.out'
s='input file is '
print('{0:}{1:}'.format(s,infile))
#
# open and read
#
geom=False
vib= False
count=0
f = open(infile,'r')
lines =f.readlines()
for line in lines:
#
# optimisation
#
en_search_string1='Total Energy :'
if en_search_string1 in line: print(line,end="")
en_search_string2='---|Geometry convergence|---'
if en_search_string1 in line: geom=True
if geom == True:
if 'Energy change' in line: print(line,end="")
if 'RMS gradient' in line: print(line,end="")
if 'MAX gradient' in line: print(line,end="")
if 'RMS step' in line: print(line,end="")
if 'MAX step' in line: print(line)
# endif
#
# frequency
#
en_search_string3='VIBRATIONAL FREQUENCIES'
if en_search_string3 in line: vib= True
if vib == True and count <= 30:
match = re.search(r'^\s*\d+:\s+[-\d.]+\s+cm\*\*-1.*', line)
if match: print(line,end="")
count=count+1
# endif
#endwhile
#
#
#cmd =f"tail /nfs/scratch/{user}/{infile}"
cmd =f"tail {dir_local}/{infile}"
print(cmd)
os.system(cmd)
exit(0)
