# CP2K结构优化监控小脚本 > CP2K结构优化监控小脚本 > [http://bbs.keinsci.com/forum.php?mod=viewthread&tid=28800&fromuid=6759](http://bbs.keinsci.com/forum.php?mod=viewthread&tid=28800&fromuid=6759) > (出处: 计算化学公社) 1. 脚本使用方法： `cp2k-output-analyse.py cp2k.out` （注意这里不一定非是`cp2k.out`，也可以是你的自命名，只要是`*.out`结尾即可）。脚本输出结果：在当前目录下生成`cp2k__data.csv`文件。 2. 输出文件说明：第一列为当前结构优化步数（若该行前方有"xx"字样，则表示该结构优化能量上升而非下降，如图一），第二列为结构能量，第三列为结构优化所用SCF步数（若该列前方有"!"符号，则表示该结构优化已达所设最大SCF步数但是SCF并没有达到收敛标准，如图二），第四到第七列为结构优化收敛参数（若为四个"YES"，则表示结构优化达到收敛标准），最后一列为结构优化用时。 3. 脚本附加功能：也可画出能量vs.步数图，便于监控能量收敛情况，如图三（Again：Python菜鸟一枚，大家自行优化）。 * 将下面内容写入文本文件，保存为`cp2k-output-analyse.py` ```python #!/apps/python3/3.10.0/bin/python3 import os,sys,datetime os.chdir(os.getcwd()) print(''' *************************************** *** The format of the script: *** cp2k-output-analyse.py OUTPUT_FILE.out *************************************** ''') try: input_file = sys.argv[1] except IndexError: print("\033[31mERROR:\033[0m Missing file operand! Please identify the name of OUTPUT_FILE.out") sys.exit() print("=======================================") print("In process...") print("...") output_file = sys.argv[1] plot_file = output_file.split('.out')[0] + "__data.csv" with open(output_file, 'r') as f: with open(plot_file,'w') as o: lines = f.readlines() MAX_SCF = 50 OUTER_SCF_CHECK = "FALSE" SCF_OPTIMIZER = "DIAGONALIZATION" GEO_OPTIMIZER = "N/A" TOTAL_TIME = 0 for line in lines: if "PROGRAM STARTED AT" in line: starttime = line.split('AT')[-1].strip() #use strip to delete the space in front and behind the string elif "Run type" in line: RUN_TYPE = line.split()[-1] elif "eps_scf:" in line: EPS_SCF = line.split(':')[-1].strip() elif "Outer loop SCF in use" in line: OUTER_SCF_CHECK = "TRUE" elif "max_scf:" in line: MAX_SCF = line.split(':')[-1].strip() elif "STARTING GEOMETRY OPTIMIZATION" in line: line_number = lines.index(line) line_number += 1 # grab the next line GEO_OPTIMIZER = lines[line_number].split('***')[1].strip() elif " OT " in line: SCF_OPTIMIZER = "OT" elif "SCF run NOT converged ***" in line: SCF_NUMBER = "!" + MAX_SCF elif "*** SCF run converged" in line: SCF_NUMBER = line.split()[-3] elif "outer SCF loop converged in" in line: SCF_NUMBER = line.split()[-2] elif "Informations at step" in line: CYCLE_NUMBER = line.split('=')[-1].split('-')[0].strip() top_line_number = lines.index(line) if RUN_TYPE == "GEO_OPT": line_added = 25 elif RUN_TYPE == "CELL_OPT": line_added = 32 else: print("\033[31mERROR:\033[0m This script can only be used for Geometry Optimization results!") sys.exit() bottom_line_number = top_line_number + line_added for contents in lines[top_line_number:bottom_line_number]: if "Decrease in energy " in contents: ENERGY_CHANGE = contents.split('=')[-1].strip() elif "Total Energy" in contents: TOTAL_ENERGY = contents.split('=')[-1].strip() elif "Conv. limit for step size" in contents: MAX_D = "0" + contents.split('=')[-1].strip().strip('0') elif "Conv. limit for RMS step" in contents: RMS_D = "0" + contents.split('=')[-1].strip().strip('0') elif "Conv. limit for gradients" in contents: MAX_F = "0" + contents.split('=')[-1].strip().strip('0') elif "Conv. limit for RMS grad" in contents: RMS_F = "0" + contents.split('=')[-1].strip().strip('0') elif "Max. step size " in contents: MAX_D_VALUE = float(contents.split('=')[-1].strip()) elif "RMS step size " in contents: RMS_D_VALUE = float(contents.split('=')[-1].strip()) elif "Max. gradient " in contents: MAX_F_VALUE = float(contents.split('=')[-1].strip()) elif "RMS gradient " in contents: RMS_F_VALUE = float(contents.split('=')[-1].strip()) elif "Used time" in contents: USEDTIME = contents.split('=')[-1].strip() TOTAL_TIME += float(USEDTIME) try: ENERGY_CHANGE = ENERGY_CHANGE if ENERGY_CHANGE == "NO": o.write("%2s %4s %19s %7s"%("xx",CYCLE_NUMBER,TOTAL_ENERGY,SCF_NUMBER)) else: o.write("%7s %19s %7s"%(CYCLE_NUMBER,TOTAL_ENERGY,SCF_NUMBER)) except NameError: o.write("%7s %19s %7s"%(CYCLE_NUMBER,TOTAL_ENERGY,SCF_NUMBER)) try: o.write("%12.6f"%(MAX_D_VALUE)) if MAX_D_VALUE > float(MAX_D): MAX_D_CONVERGENCE = "NO" else: MAX_D_CONVERGENCE = "YES" o.write("%4s"%(MAX_D_CONVERGENCE)) o.write("%12.6f"%(RMS_D_VALUE)) if RMS_D_VALUE > float(RMS_D): RMS_D_CONVERGENCE = "NO" else: RMS_D_CONVERGENCE = "YES" o.write("%4s"%(RMS_D_CONVERGENCE)) o.write("%14.6f"%(MAX_F_VALUE)) if MAX_F_VALUE > float(MAX_F): MAX_F_CONVERGENCE = "NO" else: MAX_F_CONVERGENCE = "YES" o.write("%4s"%(MAX_F_CONVERGENCE)) o.write("%13.6f"%(RMS_F_VALUE)) if RMS_F_VALUE > float(RMS_F): RMS_F_CONVERGENCE = "NO" else: RMS_F_CONVERGENCE = "YES" o.write("%4s"%(RMS_F_CONVERGENCE)) o.write("%13s"%(USEDTIME)) except NameError: o.write("%11s %15s %16s %17s"%("N/A", "N/A", "N/A", "N/A")) o.write("%18s"%(USEDTIME)) o.write("\n") TOTAL_TIME = str(datetime.timedelta(seconds=float(TOTAL_TIME))) o.write("# Done!") o.close() f.close() with open(plot_file, 'r+') as f: contents = f.read() f.seek(0, 0) f.write("# Job Starting Date: " + starttime \ + "\n# Total used time: " + str(TOTAL_TIME) \ + "\n# Directory: " + os.getcwd() \ + "\n# RUN_TYPE: " + RUN_TYPE \ + "\n# EPS_SCF: " + EPS_SCF \ + "\n# MAX_SCF: " + MAX_SCF \ + "\n# SCF_OPTIMIZER: " + SCF_OPTIMIZER \ + "\n# OUTER_SCF: " + OUTER_SCF_CHECK \ + "\n# GEO_OPTIMIZER: " + GEO_OPTIMIZER \ + "\n# CYCLE | TOTAL_ENERGY [a.u.] | SCF | MAX_D.(" + MAX_D + ") | RMS_D.(" + RMS_D + ") | MAX_F.(" + MAX_F + ") | RMS_F.(" + RMS_F + ") | USEDTIME [s]" \ + "\n" + contents) f.close() print("=======================================") print("Do you want to plot cycle vs. energy?\n(y/n)") plot_choice = input() if plot_choice == "y": import matplotlib.pyplot as plt from matplotlib.pyplot import MultipleLocator f = open(plot_file, 'r') x = [] y = [] for lines in f: x_value = lines.split()[0] if x_value.isdigit(): x.append(int(x_value)) y.append(float(lines.split()[1])) elif x_value == "xx": x.append(int(lines.split()[1])) y.append(float(lines.split()[2])) plt.scatter(x, y) plt.xlabel("Cycle Number") plt.ylabel("Energy (a.u.)") if len(x) <= 50: x_spacing = 5 elif len(x) <= 100: x_spacing = 10 elif len(x) <= 150: x_spacing = 15 elif len(x) <= 200: x_spacing = 20 else: x_spacing = 50 x_major_locator=MultipleLocator(x_spacing) ax = plt.gca() ax.xaxis.set_major_locator(x_major_locator) plt.show() print("Done!") print("=======================================") ```