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diff_cp2k.py
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diff_cp2k.py
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#!/usr/bin/env python3
# Compare CP2K outputs
# Author: Alfio Lazzaro
# Email: [email protected]
# Year: 2016-2022
# Example 1: show timings for a CP2K output
# > diff_cp2k.py <name_file>
# It shows the values of the timings for the MAXIMUM SELF
# timings as extracted from the final table of timings of
# CP2K output. The values are sorted (only values >0).
# You can use the option
# -f <1 || 2 || 3 || 4>
# to change between AVERAGE SELF (1), MAX SELF (2), AVERAGE TOTAL (3) or MAX TOTAL (4).
# The last line CP2K_Total refers always to the MAXIMUM TOTAL TIME.
# There is also the possibility to filter between the SUBROUTINE names
# by using the options:
# -g <name> : partial comparison (similar to linux command grep)
# -e <name> : exact comparison
# (regexp are not implemented)
#
# Example 2: compare two (or more) CP2K outputs
# > diff_cp2k.py <list of files>
# You can use wild cards (for example *.out).
# It shows the timings from all outputs, sorted by the values
# of the first file, which is the reference for the comparison.
# It also shows the relative difference (in percentage) with respect to
# the reference values. Colors/bold are used to easy spot the larger discrepancies:
# blue: smaller than reference
# blue bold: smaller than reference > 100%
# green: bigger than reference
# green bold: bigger than reference > 100%
# A set of dashes "-------" are reported for SUBROUTINES that
# are only in the reference file, while the SUBROUTINES
# that are only in the other files are reported for each file at the end.
# You can use the option
# -b <#>
# to change the file used as reference (default is 1).
# The other options mentioned in Example 1 are still valid here.
# It is possible to replace the SUBROUTINE names. This feature allows, for example,
# to compare SUBROUTINEs with different names belonging to different files.
# Create a file, called diff_cp2k_keys.py, where you declare
# the SUBROUTINE names and their replacements, e.g.
# special_keys={'cannon_multiply_low_rma_metroc':'cannon_multiply_low_metrocomm1' ,
# 'cannon_multiply_low_rma':'cannon_multiply_low'}
# In this case the SUBROUTINE with name cannon_multiply_low_rma_metroc will be
# replaced by the name cannon_multiply_low_metrocomm1.
# The file is automatically loaded from the local directory where
# you run the script or from the home directory. Alternatively it is possible
# to use the option
# -k <file keys>
# to specify a different file.
#
# Example 3: grep for some other values
# As described in Example 2, create a file, called diff_cp2k_keys.py,
# where you declare the keywords that you want to grep from the output, e.g.
# stats_keys={'flops total':[0],'average stack size':[1,2]}
# The script splits the line by the keyword in two parts and reports
# the field at the given position of the right part.
# The file is automatically loaded from the local directory where
# you run the script or from the home directory. Alternatively it is possible
# to use the option
# -k <file keys>
# to specify a different file.
# The values will appear under "Stats report".
#
import sys
import argparse
import operator
import os
import imp
def read_file(filename, field, special_keys, stats_keys):
try:
nline = 0
nstats = 0
dict_values = {}
dict_stats = {}
nameout = ["", ""]
with open(filename, "r", encoding="utf8") as f:
for line in f:
# start reading
if "NAMEOUT=" in line:
nameout[0] = line.split("=", 2)[1].strip()
continue
if "ENERGY| Total FORCE_EVAL ( QS ) energy " in line:
nameout[1] = line.split(":", 2)[1].strip()
continue
if "DBCSR STATISTICS" not in line and nstats == 0:
continue
nstats = 1
for stats_key in stats_keys:
if stats_key in line:
for index in stats_keys[stats_key]:
index_key = stats_key.strip() + " [" + str(index) + "]"
dict_stats[index_key] = line.split(stats_key, 2)[1].split()[
index
]
break
if "T I M I N G" not in line and nline == 0:
continue
nline += 1
if nline < 6:
continue
# end reading
if "-----" in line:
nline = 0
continue
values = line.split()
# filter
if float(values[3 + field]) <= 0.001 and values[0] != "CP2K":
continue
if values[0] in special_keys:
values[0] = special_keys[values[0]]
# take only he first timing of duplicate special_keys
if values[0] in dict_values:
continue
if values[0] == "CP2K":
dict_values[values[0] + "_Total"] = float(values[6])
else:
dict_values[values[0]] = float(values[3 + field])
f.closed
return dict_values, dict_stats, nameout
except IOError:
print("Cannot open " + filename)
print("Exit")
sys.exit(-1)
def print_value(ref, value, show_comp):
if ref > 0:
comp = (value - ref) / ref * 100
else:
comp = float("Inf")
color = "\033[0m"
endc = "\033[0m"
if comp > 0:
color = "\033[92m"
elif comp < 0:
color = "\033[94m"
if abs(comp) > 100:
color += "\033[1m"
if show_comp:
sys.stdout.write(color + "%10.3f" % value + "%5.0f" % comp + endc)
else:
sys.stdout.write(color + "%10.3f" % value + endc)
#################
# Main function #
#################
def main():
parser = argparse.ArgumentParser(description="Comparison of CP2K output timings.")
parser.add_argument("file_lists", nargs="+", help="list of files")
parser.add_argument(
"-f",
metavar="field",
type=int,
dest="field",
choices=range(1, 5),
default=2,
help="which field to show (default is 2)",
)
parser.add_argument(
"-b",
metavar="base",
type=int,
dest="base",
default=1,
help="which file to use as base for the comparison (default is 1)",
)
parser.add_argument(
"-g",
metavar="grep",
nargs="+",
dest="grep",
default="",
help="Fields to grep (check the inclusion correspondance of the words)",
)
parser.add_argument(
"-e",
metavar="filter",
nargs="+",
dest="filter",
default="",
help="Fields to grep (check the exact correspondance of the words)",
)
parser.add_argument(
"-k", metavar="file_keys", dest="file_keys", default="", help="File of keys"
)
parser.add_argument(
"--show_comp",
action="store_true",
default=False,
help="show comparison values",
)
args = parser.parse_args()
# Empty keys by default
special_keys = {}
stats_keys = {}
# Check for keys file
file_keys = []
if len(args.file_keys) > 0:
file_keys.append(os.path.abspath(args.file_keys))
else:
# if not file_keys is provided, then look for it in the local directory and home
file_keys.append(os.getcwd() + "/diff_cp2k_keys.py")
file_keys.append(os.path.expanduser("~") + "/diff_cp2k_keys.py")
for filename in file_keys:
try:
module = imp.load_source("*", filename)
special_keys = module.special_keys
stats_keys = module.stats_keys
except IOError:
if len(args.file_keys) > 0:
print("Cannont open file keys " + filename + "!")
print("Exit")
sys.exit(-1)
if args.base < 1 or args.base > len(args.file_lists):
print(
"Value for -b option out-of-bounds! Allowed values are between 1 and "
+ str(len(args.file_lists))
)
print("Exit")
sys.exit(-1)
dict_values = {}
dict_stats = {}
files = {}
for filename in args.file_lists:
dict_values[filename], dict_stats[filename], files[filename] = read_file(
filename, args.field - 1, special_keys, stats_keys
)
print("===== Timings report =====")
# sorted by first file timings
sorted_values = sorted(
dict_values[args.file_lists[args.base - 1]].items(), key=operator.itemgetter(1)
)
ndash = 10 if args.show_comp else 5
for key in sorted_values:
# Apply filtering
if key[0] != "CP2K_Total" and (
(len(args.grep) > 0 and any(s not in key[0] for s in args.grep))
or (len(args.filter) > 0 and key[0] not in args.filter)
):
continue
sys.stdout.write(key[0].ljust(30) + "%10.3f" % key[1])
for filename in args.file_lists:
if filename == args.file_lists[args.base - 1]:
continue
if key[0] not in dict_values[filename]:
sys.stdout.write(("-" * ndash).rjust(5 + ndash))
continue
print_value(key[1], dict_values[filename][key[0]], args.show_comp)
del dict_values[filename][key[0]]
print("")
print("")
ref = 0
if len(files[args.file_lists[args.base - 1]][1]) > 0:
ref = float(files[args.file_lists[args.base - 1]][1])
color = "\033[0m"
endc = "\033[0m"
for filename in args.file_lists:
if len(files[filename][1]) > 0 and ref != 0:
comp = (float(files[filename][1]) - ref) / ref
if abs(comp) > 1e-14:
color = "\033[91m"
else:
color = "\033[0m"
print(
("{0} ==> {1} : {2} : " + color + "{3}" + endc).format(
files[filename][0],
filename,
files[filename][1],
(float(files[filename][1]) - ref) / ref,
)
)
else:
print(("{0} ==> {1} : ").format(files[filename][0], filename)),
sys.stdout.write(("-" * 20).rjust(20))
print("")
print("")
for filename in args.file_lists:
if filename == args.file_lists[args.base - 1]:
continue
print("Remaining entries in " + files[filename][0] + " ==> " + filename)
sorted_values = sorted(
dict_values[filename].items(), key=operator.itemgetter(1)
)
count = 0
for key in sorted_values:
# Apply filtering
if (len(args.grep) > 0 and any(s not in key[0] for s in args.grep)) or (
len(args.filter) > 0 and key[0] not in args.filter
):
continue
print(key[0].ljust(30) + "%10.3f" % key[1])
count += 1
if count == 0:
print("<None>")
print("")
print("===== Stats report =====")
if len(stats_keys) > 0:
for stats_key in stats_keys:
for index in stats_keys[stats_key]:
index_key = stats_key.strip() + " [" + str(index) + "]"
sys.stdout.write(index_key.ljust(35))
for filename in args.file_lists:
if index_key not in dict_stats[filename]:
sys.stdout.write(("-" * 18).ljust(20))
continue
sys.stdout.write(dict_stats[filename][index_key].ljust(20))
print("")
else:
print("<None>")
print("")
# ===============================================================================
main()