Make sure you have the following in your working directory.
calc_in cryspy cryspy.in
Then, run CyrSPY!
$ bash ./cryspy &
or, if you move the
cryspy script in your $PATH, just type
$ cryspy &
At the first run, CrySPY goes into structure generation mode. CrySPY stops after 5 structure generation.
If it worked properly,
log would look like this.
2020/11/11 19:59:18 CrySPY 0.9.0 Start cryspy.py Read input file, cryspy.in Write input data in cryspy.out Save input data in cryspy.stat # --------- Generate initial structures Structure ID 0 was generated. Space group: 136 --> 139 I4/mmm Structure ID 1 was generated. Space group: 98 --> 98 I4_122 Structure ID 2 was generated. Space group: 16 --> 16 P222 Structure ID 3 was generated. Space group: 36 --> 36 Cmc2_1 Structure ID 4 was generated. Space group: 36 --> 36 Cmc2_1
Several output files are also generated.
cryspy.out: Short log.
cryspy.stat: Status file.
data/init_POSCARS: Initial struture file in POSCAR format. You can open this file using VESTA
data/pkl_data: Directory to save pickled data.
err: Error message.
log: Detail log.
Let’s take a look at
... (omit) ... [status] id_queueing = 0 1 2 3 4
Structure ID 0 – 4 are queueing because we just generated structures, and have not submitted yet.