-
Notifications
You must be signed in to change notification settings - Fork 1
/
Copy pathsubmit_data_generation.sh
252 lines (198 loc) · 48.8 KB
/
submit_data_generation.sh
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
# job1=$(sbatch --parsable --array=[0-1000]%250 -n 8 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 -o Caculated_caches/slurm_log/cache_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy --cacheonly -nc 8')
# sbatch --dependency=afterany:$job1 --array=[0-1000]%250 -n 4 --time=2:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy'
# job2=$(sbatch --dependency=afterany:$job1 --parsable --array=[1000-2000]%250 -n 8 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 -o Caculated_caches/slurm_log/cache_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy --cacheonly -nc 8')
# sbatch --dependency=afterany:$job2 --array=[1000-2000]%250 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy'
# job3=$(sbatch --dependency=afterany:$job2 --parsable --array=[2000-3000]%250 -n 8 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 -o Caculated_caches/slurm_log/cache_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy --cacheonly -nc 8')
# sbatch --dependency=afterany:$job3 --array=[2000-3000]%250 -n 4 --time=2:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy'
# job4=$(sbatch --dependency=afterany:$job3 --parsable --array=[3000-4000]%250 -n 8 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 -o Caculated_caches/slurm_log/cache_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy --cacheonly -nc 8')
# sbatch --dependency=afterany:$job4 --array=[3000-4000]%250 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy'
# job5=$(sbatch --dependency=afterany:$job4 --parsable --array=[4000-5000]%250 -n 8 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 -o Caculated_caches/slurm_log/cache_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy --cacheonly -nc 8')
# sbatch --dependency=afterany:$job5 --array=[4000-5000]%250 -n 4 --time=2:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy'
# job6=$(sbatch --dependency=afterany:$job5 --parsable --array=[5000-6000]%250 -n 8 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 -o Caculated_caches/slurm_log/cache_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy --cacheonly -nc 8')
# sbatch --dependency=afterany:$job6 --array=[5000-6000]%250 -n 4 --time=2:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy'
# job7=$(sbatch --dependency=afterany:$job6 --parsable --array=[6000-7000]%250 -n 8 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 -o Caculated_caches/slurm_log/cache_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy --cacheonly -nc 8')
# sbatch --dependency=afterany:$job7 --array=[6000-7000]%250 -n 4 --time=2:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy'
# sbatch --array=7000-7411 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)Cl" -r 161311 -f generation_smiles/canonical_smiles.npy'
# # Submit TIP5P jobs
# sbatch --array=0-5000:10 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_TIP5P_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "TIP5P" -r 161311 -f generation_smiles/canonical_smiles.npy'
# sbatch --array=5000-7000:10 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_TIP5P_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "TIP5P" -r 161311 -f generation_smiles/canonical_smiles.npy'
# sbatch --array=7000-7411:10 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_TIP5P_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "TIP5P" -r 161311 -f generation_smiles/canonical_smiles.npy'
# # Submit Methanol jobs
# sbatch --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_CO_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CO" -r 161311 -f generation_smiles/canonical_smiles.npy'
# sbatch --array=5000-7411 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_CO_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CO" -r 161311 -f generation_smiles/canonical_smiles.npy'
# # Submit DMSO jobs
# sbatch --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_DMSO_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CS(=O)C" -r 161311 -f generation_smiles/canonical_smiles.npy'
# sbatch --array=5000-7411 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/slurm_log/run_generation_DMSO_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CS(=O)C" -r 161311 -f generation_smiles/canonical_smiles.npy'
# Submit DMPU jobs
# job1=$(sbatch --parsable --array=0-7411 -n 4 --time=4:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_DMPU_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "O=C1N(C)CCCN1C" -r 1613111 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/DMPU_starting_coordinates/')
# sbatch --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/DMPU/slurm_log/run_generation_DMPU_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "O=C1N(C)CCCN1C" -r 1613111 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/DMPU_starting_coordinates/ -sl Calculated_data/DMPU/'
# sbatch --array=5000-7411 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/DMPU/slurm_log/run_generation_DMPU_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "O=C1N(C)CCCN1C" -r 1613111 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/DMPU_starting_coordinates/ -sl Calculated_data/DMPU/'
## List of solvent to submit
# Wasser O 18 1.0
# Chloroform ClC(Cl)Cl 119.38 1.49
# Methanol CO 32.04 0.792
# DMSO CS(=O)C 78.13 1.1
# DMPU O=C1N(C)CCCN1C 128.175 1.06
# # Diethylether CCOCC 74.123 0.7134
# job2=$(sbatch --parsable --array=0-7411%500 -n 4 --time=4:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_Diethylether_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CCOCC" -r 1613112 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Diethylether_starting_coordinates/')
# # use --oneonly to only generate one trajectory per starting structure
# sbatch --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Diethylether/slurm_log/run_generation_Diethylether_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CCOCC" -r 1613112 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Diethylether_starting_coordinates/ -sl Calculated_data/Diethylether/ --oneonly'
# sbatch --array=5000-7411 -n 4 --time=24:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Diethylether/slurm_log/run_generation_Diethylether_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CCOCC" -r 1613112 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Diethylether_starting_coordinates/ -sl Calculated_data/Diethylether/ --oneonly'
# # Ethanol OCC 46.069 0.78945
# mkdir /cluster/project/igc/kpaul/Ethanol_starting_coordinates
# job3=$(sbatch --parsable --array=0-7411%500 -n 4 --time=4:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_Ethanol_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "OCC" -r 1613113 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Ethanol_starting_coordinates/')
# sbatch --dependency=afterany:$job3 --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Ethanol/slurm_log/run_generation_Ethanol_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "OCC" -r 1613113 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Ethanol_starting_coordinates/ -sl Calculated_data/Ethanol/ --oneonly'
# sbatch --dependency=afterany:$job3 --array=5000-7411 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Ethanol/slurm_log/run_generation_Ethanol_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "OCC" -r 1613113 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Ethanol_starting_coordinates/ -sl Calculated_data/Ethanol/ --oneonly'
# # DMF CN(C)C=O 73.095 0.948
# mkdir /cluster/project/igc/kpaul/DMF_starting_coordinates
# job4=$(sbatch --dependency=afterany:$job3 --parsable --array=0-7411%500 -n 4 --time=4:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_DMF_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CN(C)C=O" -r 1613114 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/DMF_starting_coordinates/')
# sbatch --dependency=afterany:$job4 --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/DMF/slurm_log/run_generation_DMF_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CN(C)C=O" -r 1613114 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/DMF_starting_coordinates/ -sl Calculated_data/DMF/ --oneonly'
# sbatch --dependency=afterany:$job4 --array=5000-7411 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/DMF/slurm_log/run_generation_DMF_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CN(C)C=O" -r 1613114 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/DMF_starting_coordinates/ -sl Calculated_data/DMF/ --oneonly'
# # DCM ClCCl 84.93 1.3266
# mkdir /cluster/project/igc/kpaul/DCM_starting_coordinates
# job5=$(sbatch --parsable --array=0-7411%500 -n 4 --time=4:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_DCM_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClCCl" -r 1613115 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/DCM_starting_coordinates/')
# sbatch --dependency=afterany:$job5 --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/DCM/slurm_log/run_generation_DCM_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClCCl" -r 1613115 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/DCM_starting_coordinates/ -sl Calculated_data/DCM/ --oneonly'
# sbatch --dependency=afterany:$job5 --array=5000-7411 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/DCM/slurm_log/run_generation_DCM_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClCCl" -r 1613115 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/DCM_starting_coordinates/ -sl Calculated_data/DCM/ --oneonly'
# # Toluol Cc1ccccc1 92.141 0.8623
# mkdir /cluster/project/igc/kpaul/Toluol_starting_coordinates
# job6=$(sbatch --dependency=afterany:$job5 --parsable --array=0-7411%500 -n 4 --time=4:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_Toluol_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "Cc1ccccc1" -r 1613116 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Toluol_starting_coordinates/')
# sbatch --dependency=afterany:$job6 --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Toluol/slurm_log/run_generation_Toluol_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "Cc1ccccc1" -r 1613116 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Toluol_starting_coordinates/ -sl Calculated_data/Toluol/ --oneonly'
# sbatch --dependency=afterany:$job6 --array=5000-7411 -n 4 --time=24:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Toluol/slurm_log/run_generation_Toluol_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "Cc1ccccc1" -r 1613116 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Toluol_starting_coordinates/ -sl Calculated_data/Toluol/ --oneonly'
# # Benzol c1ccccc1 78.114 0.8765
# mkdir /cluster/project/igc/kpaul/Benzol_starting_coordinates
# job7=$(sbatch --dependency=afterany:$job6 --parsable --array=0-7411%500 -n 4 --time=4:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_Benzol_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "c1ccccc1" -r 1613117 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Benzol_starting_coordinates/')
# sbatch --dependency=afterany:$job7 --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Benzol/slurm_log/run_generation_Benzol_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "c1ccccc1" -r 1613117 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Benzol_starting_coordinates/ -sl Calculated_data/Benzol/ --oneonly'
# sbatch --dependency=afterany:$job7 --array=5000-7411 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Benzol/slurm_log/run_generation_Benzol_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "c1ccccc1" -r 1613117 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Benzol_starting_coordinates/ -sl Calculated_data/Benzol/ --oneonly'
# # # Hexan CCCCCC 86.178 0.6606
# # mkdir /cluster/project/igc/kpaul/Hexan_starting_coordinates
# # job8=$(sbatch --parsable --array=0-7411%500 -n 4 --time=4:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_Hexan_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CCCCCC" -r 1613118 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Hexan_starting_coordinates/')
# sbatch --dependency=afterany:$job8 --array=0-5000 -n 4 --time=24:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Hexan/slurm_log/run_generation_Hexan_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CCCCCC" -r 1613118 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Hexan_starting_coordinates/ -sl Calculated_data/Hexan/ --oneonly'
# sbatch --dependency=afterany:$job8 --array=5000-7411 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Hexan/slurm_log/run_generation_Hexan_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CCCCCC" -r 1613118 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Hexan_starting_coordinates/ -sl Calculated_data/Hexan/ --oneonly'
### CHECK Random SEEDS ###
# # # acetonitrile CC#N 41.053 0.786
# # mkdir /cluster/project/igc/kpaul/acetonitrile_starting_coordinates
# # job9=$(sbatch --dependency=afterany:$job8 --parsable --array=0-7411%500 -n 4 --time=4:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_acetonitrile_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC#N" -r 1613119 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/acetonitrile_starting_coordinates/')
# sbatch --dependency=afterany:$job9 --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/acetonitrile/slurm_log/run_generation_acetonitrile_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC#N" -r 1613119 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/acetonitrile_starting_coordinates/ -sl Calculated_data/acetonitrile/ --oneonly'
# sbatch --dependency=afterany:$job9 --array=5000-7411 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/acetonitrile/slurm_log/run_generation_acetonitrile_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC#N" -r 1613119 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/acetonitrile_starting_coordinates/ -sl Calculated_data/acetonitrile/ --oneonly'
# # # acetone CC(=O)C 58.08 0.7845
# # mkdir /cluster/project/igc/kpaul/acetone_starting_coordinates
# # job10=$(sbatch --dependency=afterany:$job9 --parsable --array=0-7411%500 -n 4 --time=4:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_acetone_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC(=O)C" -r 16131120 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/acetone_starting_coordinates/')
# sbatch --dependency=afterany:$job10 --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/acetone/slurm_log/run_generation_acetone_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC(=O)C" -r 16131110 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/acetone_starting_coordinates/ -sl Calculated_data/acetone/ --oneonly'
# sbatch --dependency=afterany:$job10 --array=5000-7411 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/acetone/slurm_log/run_generation_acetone_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC(=O)C" -r 16131110 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/acetone_starting_coordinates/ -sl Calculated_data/acetone/ --oneonly'
# aceticacid CC(O)=O 60.052 1.049
# # mkdir /cluster/project/igc/kpaul/aceticacid_starting_coordinates
# # job11=$(sbatch --parsable --array=0-7411%500 -n 4 --time=4:01:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_aceticacid_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC(O)=O" -r 16131121 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/aceticacid_starting_coordinates/')
# sbatch --dependency=afterany:$job11 --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/aceticacid/slurm_log/run_generation_aceticacid_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC(O)=O" -r 16131111 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/aceticacid_starting_coordinates/ -sl Calculated_data/aceticacid/ --oneonly'
# sbatch --dependency=afterany:$job11 --array=5000-7411 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/aceticacid/slurm_log/run_generation_aceticacid_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC(O)=O" -r 16131111 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/aceticacid_starting_coordinates/ -sl Calculated_data/aceticacid/ --oneonly'
# 14dioxane O1CCOCC1 88.106 1.033
# # mkdir /cluster/project/igc/kpaul/14dioxane_starting_coordinates
# # job12=$(sbatch --dependency=afterany:$job11 --parsable --array=0-7411%500 -n 4 --time=4:01:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_14dioxane_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "O1CCOCC1" -r 16131122 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/14dioxane_starting_coordinates/')
# sbatch --dependency=afterany:$job12 --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/14dioxane/slurm_log/run_generation_14dioxane_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "O1CCOCC1" -r 16131112 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/14dioxane_starting_coordinates/ -sl Calculated_data/14dioxane/ --oneonly'
# sbatch --dependency=afterany:$job12 --array=5000-7411 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/14dioxane/slurm_log/run_generation_14dioxane_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "O1CCOCC1" -r 16131112 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/14dioxane_starting_coordinates/ -sl Calculated_data/14dioxane/ --oneonly'
# nitrobenzol c1ccc(cc1)[N+](=O)[O-] 123.11 1.199
# # mkdir /cluster/project/igc/kpaul/nitrobenzol_starting_coordinates
# # job13=$(sbatch --dependency=afterany:$job12 --parsable --array=0-7411%500 -n 4 --time=4:01:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_nitrobenzol_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "c1ccc(cc1)[N+](=O)[O-]" -r 16131123 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/nitrobenzol_starting_coordinates/')
# sbatch --dependency=afterany:$job13 --array=0-5000 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/nitrobenzol/slurm_log/run_generation_nitrobenzol_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "c1ccc(cc1)[N+](=O)[O-]" -r 16131113 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/nitrobenzol_starting_coordinates/ -sl Calculated_data/nitrobenzol/ --oneonly'
# sbatch --dependency=afterany:$job13 --array=5000-7411 -n 4 --time=4:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/nitrobenzol/slurm_log/run_generation_nitrobenzol_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "c1ccc(cc1)[N+](=O)[O-]" -r 16131113 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/nitrobenzol_starting_coordinates/ -sl Calculated_data/nitrobenzol/ --oneonly'
# ### CHECK Random SEEDS ###
# # HMPA O=P(N(C)C)(N(C)C)N(C)C 179.20 1.03
# mkdir /cluster/project/igc/kpaul/HMPA_starting_coordinates
# job14=$(sbatch --parsable --array=0-7411%500 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_HMPA_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "O=P(N(C)C)(N(C)C)N(C)C" -r 16131124 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/HMPA_starting_coordinates/')
# sbatch --dependency=afterany:$job14 --array=0-7411 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/HMPA/slurm_log/run_generation_HMPA_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "O=P(N(C)C)(N(C)C)N(C)C" -r 16131114 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/HMPA_starting_coordinates/ -sl Calculated_data/HMPA/ --oneonly'
# # MTBE O(C(C)(C)C)C 88.150 0.7404
# mkdir /cluster/project/igc/kpaul/MTBE_starting_coordinates
# job15=$(sbatch --dependency=afterany:$job14 --parsable --array=0-7411%500 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_MTBE_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "O(C(C)(C)C)C" -r 16131125 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/MTBE_starting_coordinates/')
# sbatch --dependency=afterany:$job15 --array=0-7411 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/MTBE/slurm_log/run_generation_MTBE_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "O(C(C)(C)C)C" -r 16131115 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/MTBE_starting_coordinates/ -sl Calculated_data/MTBE/ --oneonly'
# # IPA CC(O)C 60.096 0.786
# mkdir /cluster/project/igc/kpaul/IPA_starting_coordinates
# job16=$(sbatch --parsable --array=0-7411%500 -n 4 --time=4:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_IPA_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC(O)C" -r 16131126 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/IPA_starting_coordinates/')
# sbatch --dependency=afterany:$job16 --array=0-7411 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/IPA/slurm_log/run_generation_IPA_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC(O)C" -r 16131116 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/IPA_starting_coordinates/ -sl Calculated_data/IPA/ --oneonly'
# # Propylenecarbonate CC1COC(=O)O1 102.089 1.205
# mkdir /cluster/project/igc/kpaul/Propylenecarbonate_starting_coordinates
# job17=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_Propylenecarbonate_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC1COC(=O)O1" -r 16131127 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Propylenecarbonate_starting_coordinates/')
# sbatch --dependency=afterany:$job17 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Propylenecarbonate/slurm_log/run_generation_Propylenecarbonate_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC1COC(=O)O1" -r 16131117 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Propylenecarbonate_starting_coordinates/ -sl Calculated_data/Propylenecarbonate/ --oneonly'
# # Hexafluorobenzene Fc1c(F)c(F)c(F)c(F)c1F 186.056 1.6120
# mkdir /cluster/project/igc/kpaul/Hexafluorobenzene_starting_coordinates
# job18=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_Hexafluorobenzene_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "Fc1c(F)c(F)c(F)c(F)c1F" -r 16131128 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Hexafluorobenzene_starting_coordinates/')
# sbatch --dependency=afterany:$job18 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Hexafluorobenzene/slurm_log/run_generation_Hexafluorobenzene_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "Fc1c(F)c(F)c(F)c(F)c1F" -r 16131118 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Hexafluorobenzene_starting_coordinates/ -sl Calculated_data/Hexafluorobenzene/ --oneonly'
# NOTE Seed mismatch above generation more important but runseed would ideally match
# # pyridine c1ccncc1 79.102 0.9819
# mkdir /cluster/project/igc/kpaul/pyridine_starting_coordinates
# job19=$(sbatch --parsable --array=0-7411 -n 4 --time=24:01:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_pyridine_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "c1ccncc1" -r 16131129 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/pyridine_starting_coordinates/')
# sbatch --dependency=afterany:$job19 --array=0-7411 -n 4 --time=24:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/pyridine/slurm_log/run_generation_pyridine_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "c1ccncc1" -r 16131129 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/pyridine_starting_coordinates/ -sl Calculated_data/pyridine/ --oneonly'
# # THF C1CCOC1 72.107 0.8876
# mkdir /cluster/project/igc/kpaul/THF_starting_coordinates
# job20=$(sbatch --parsable --array=0-7411 -n 4 --time=24:01:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_THF_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "C1CCOC1" -r 16131130 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/THF_starting_coordinates/')
# sbatch --dependency=afterany:$job20 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/THF/slurm_log/run_generation_THF_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "C1CCOC1" -r 16131130 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/THF_starting_coordinates/ -sl Calculated_data/THF/ --oneonly'
# # Ethylacetate O=C(OCC)C 88.106 0.902
# mkdir /cluster/project/igc/kpaul/Ethylacetate_starting_coordinates
# job21=$(sbatch --parsable --array=0-7411 -n 4 --time=24:01:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_Ethylacetate_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "O=C(OCC)C" -r 16131131 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Ethylacetate_starting_coordinates/')
# sbatch --dependency=afterany:$job21 --array=0-7411 -n 4 --time=24:01:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Ethylacetate/slurm_log/run_generation_Ethylacetate_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "O=C(OCC)C" -r 16131131 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Ethylacetate_starting_coordinates/ -sl Calculated_data/Ethylacetate/ --oneonly'
# # Sulfolane C1CCS(=O)(=O)C1 120.17 1.261
# mkdir /cluster/project/igc/kpaul/Sulfolane_starting_coordinates
# job22=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_Sulfolane_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "C1CCS(=O)(=O)C1" -r 16131132 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Sulfolane_starting_coordinates/')
# sbatch --dependency=afterany:$job22 --array=0-7411 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Sulfolane/slurm_log/run_generation_Sulfolane_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "C1CCS(=O)(=O)C1" -r 16131132 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Sulfolane_starting_coordinates/ -sl Calculated_data/Sulfolane/ --oneonly'
# # nitromethane C[N+](=O)[O-] 61.04 1.1371
# mkdir /cluster/project/igc/kpaul/nitromethane_starting_coordinates
# job23=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_nitromethane_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "C[N+](=O)[O-]" -r 16131133 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/nitromethane_starting_coordinates/')
# sbatch --dependency=afterany:$job23 --array=0-7411 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/nitromethane/slurm_log/run_generation_nitromethane_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "C[N+](=O)[O-]" -r 16131133 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/nitromethane_starting_coordinates/ -sl Calculated_data/nitromethane/ --oneonly'
# # Butylformate CC(C)(C)OC=O 102.133 0.872
# mkdir /cluster/project/igc/kpaul/Butylformate_starting_coordinates
# job24=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_Butylformate_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC(C)(C)OC=O" -r 16131134 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Butylformate_starting_coordinates/')
# sbatch --dependency=afterany:$job24 --array=0-7411 -n 4 --time=4:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Butylformate/slurm_log/run_generation_Butylformate_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC(C)(C)OC=O" -r 16131134 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Butylformate_starting_coordinates/ -sl Calculated_data/Butylformate/ --oneonly'
# # NMP CN1CCCC1=O 99.133 1.028
# mkdir /cluster/project/igc/kpaul/NMP_starting_coordinates
# job25=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_NMP_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CN1CCCC1=O" -r 16131135 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/NMP_starting_coordinates/')
# sbatch --dependency=afterany:$job25 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/NMP/slurm_log/run_generation_NMP_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CN1CCCC1=O" -r 16131135 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/NMP_starting_coordinates/ -sl Calculated_data/NMP/ --oneonly'
# # ethyllactate CCOC(=O)C(C)O 118.132 1.03
# mkdir /cluster/project/igc/kpaul/ethyllactate_starting_coordinates
# job26=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_ethyl_lactate_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CCOC(=O)C(C)O" -r 16131136 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/ethyllactate_starting_coordinates/')
# sbatch --dependency=afterany:$job26 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/ethyl_lactate/slurm_log/run_generation_ethyl_lactate_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CCOC(=O)C(C)O" -r 16131136 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/ethyllactate_starting_coordinates/ -sl Calculated_data/ethyl_lactate/ --oneonly'
# # Octanol CCCCCCCCO 130.231 0.83
# mkdir /cluster/project/igc/kpaul/Octanol_starting_coordinates
# job27=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_Octanol_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CCCCCCCCO" -r 16131137 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Octanol_starting_coordinates/')
# sbatch --dependency=afterany:$job27 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/Octanol/slurm_log/run_generation_Octanol_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CCCCCCCCO" -r 16131137 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Octanol_starting_coordinates/ -sl Calculated_data/Octanol/ --oneonly'
# # cyclohexane C1CCCCC1 84.162 0.7739
# mkdir /cluster/project/igc/kpaul/cyclohexane_starting_coordinates
# job28=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_cyclohexane_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "C1CCCCC1" -r 16131138 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/cyclohexane_starting_coordinates/')
# sbatch --dependency=afterany:$job28 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/cyclohexane/slurm_log/run_generation_cyclohexane_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "C1CCCCC1" -r 16131138 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/cyclohexane_starting_coordinates/ -sl Calculated_data/cyclohexane/ --oneonly'
# # glycerin OCC(O)CO 92.094 1.261
# mkdir /cluster/project/igc/kpaul/glycerin_starting_coordinates
# job29=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=2000 -o Calculated_data/slurm_log/run_generation_glycerin_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "OCC(O)CO" -r 16131139 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/glycerin_starting_coordinates/')
# sbatch --dependency=afterany:$job29 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=2000 --gpus=1 -o Calculated_data/glycerin/slurm_log/run_generation_glycerin_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "OCC(O)CO" -r 16131139 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/glycerin_starting_coordinates/ -sl Calculated_data/glycerin/ --oneonly'
# # carbontetrachloride ClC(Cl)(Cl)Cl 153.81 1.5867
# mkdir /cluster/project/igc/kpaul/carbontetrachloride_starting_coordinates
# job30=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=4000 -o Calculated_data/slurm_log/run_generation_carbontetrachloride_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)(Cl)Cl" -r 16131140 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/carbontetrachloride_starting_coordinates/')
# sbatch --dependency=afterany:$job30 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=4000 --gpus=1 -o Calculated_data/carbontetrachloride/slurm_log/run_generation_carbontetrachloride_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "ClC(Cl)(Cl)Cl" -r 16131140 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/carbontetrachloride_starting_coordinates/ -sl Calculated_data/carbontetrachloride/ --oneonly'
# # DME COCCOC 90.122 0.8683
# mkdir /cluster/project/igc/kpaul/DME_starting_coordinates
# job31=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=4000 -o Calculated_data/slurm_log/run_generation_DME_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "COCCOC" -r 16131141 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/DME_starting_coordinates/')
# sbatch --dependency=afterany:$job31 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=4000 --gpus=1 -o Calculated_data/DME/slurm_log/run_generation_DME_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "COCCOC" -r 16131141 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/DME_starting_coordinates/ -sl Calculated_data/DME/ --oneonly'
# # 2Nitropropane CC(C)[N+](=O)[O-] 89.094 0.9821
# mkdir /cluster/project/igc/kpaul/2Nitropropane_starting_coordinates
# job32=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=4000 -o Calculated_data/slurm_log/run_generation_2Nitropropane_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC(C)[N+](=O)[O-]" -r 16131142 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/2Nitropropane_starting_coordinates/')
# sbatch --dependency=afterany:$job32 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=4000 --gpus=1 -o Calculated_data/2Nitropropane/slurm_log/run_generation_2Nitropropane_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC(C)[N+](=O)[O-]" -r 16131142 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/2Nitropropane_starting_coordinates/ -sl Calculated_data/2Nitropropane/ --oneonly'
# # Trifluorotoluene C1=CC=C(C=C1)C(F)(F)F 146.11 1.19
# mkdir /cluster/project/igc/kpaul/Trifluorotoluene_starting_coordinates
# job33=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=4000 -o Calculated_data/slurm_log/run_generation_Trifluorotoluene_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "C1=CC=C(C=C1)C(F)(F)F" -r 16131143 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Trifluorotoluene_starting_coordinates/')
# sbatch --dependency=afterany:$job33 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=4000 --gpus=1 -o Calculated_data/Trifluorotoluene/slurm_log/run_generation_Trifluorotoluene_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "C1=CC=C(C=C1)C(F)(F)F" -r 16131143 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Trifluorotoluene_starting_coordinates/ -sl Calculated_data/Trifluorotoluene/ --oneonly'
# # hexafluroacetone FC(F)(F)C(=O)C(F)(F)F 166.02 1.32
# mkdir /cluster/project/igc/kpaul/hexafluroacetone_starting_coordinates
# job34=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=4000 -o Calculated_data/slurm_log/run_generation_hexafluroacetone_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "FC(F)(F)C(=O)C(F)(F)F" -r 16131144 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/hexafluroacetone_starting_coordinates/')
# sbatch --dependency=afterany:$job34 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=4000 --gpus=1 -o Calculated_data/hexafluroacetone/slurm_log/run_generation_hexafluroacetone_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "FC(F)(F)C(=O)C(F)(F)F" -r 16131144 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/hexafluroacetone_starting_coordinates/ -sl Calculated_data/hexafluroacetone/ --oneonly'
# # Propionitrile CCC#N 55.080 0.772
# mkdir /cluster/project/igc/kpaul/Propionitrile_starting_coordinates
# job35=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=4000 -o Calculated_data/slurm_log/run_generation_Propionitrile_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CCC#N" -r 16131145 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Propionitrile_starting_coordinates/')
# sbatch --dependency=afterany:$job35 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=4000 --gpus=1 -o Calculated_data/Propionitrile/slurm_log/run_generation_Propionitrile_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CCC#N" -r 16131145 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Propionitrile_starting_coordinates/ -sl Calculated_data/Propionitrile/ --oneonly'
# # Benzonitrile N#Cc1ccccc1 103.12 1.0
# mkdir /cluster/project/igc/kpaul/Benzonitrile_starting_coordinates
# job36=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=4000 -o Calculated_data/slurm_log/run_generation_Benzonitrile_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "N#Cc1ccccc1" -r 16131146 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/Benzonitrile_starting_coordinates/')
# sbatch --dependency=afterany:$job36 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=4000 --gpus=1 -o Calculated_data/Benzonitrile/slurm_log/run_generation_Benzonitrile_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "N#Cc1ccccc1" -r 16131146 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/Benzonitrile_starting_coordinates/ -sl Calculated_data/Benzonitrile/ --oneonly'
# # oxylol CC1=C(C)C=CC=C1 106.168 0.88
# mkdir /cluster/project/igc/kpaul/oxylol_starting_coordinates
# job37=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=4000 -o Calculated_data/slurm_log/run_generation_oxylol_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC1=C(C)C=CC=C1" -r 16131147 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/oxylol_starting_coordinates/')
# sbatch --dependency=afterany:$job37 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=4000 --gpus=1 -o Calculated_data/oxylol/slurm_log/run_generation_oxylol_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "CC1=C(C)C=CC=C1" -r 16131147 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/oxylol_starting_coordinates/ -sl Calculated_data/oxylol/ --oneonly'
# TIP5P O
# mkdir /cluster/project/igc/kpaul/TIP5P_O_starting_coordinates
# job38=$(sbatch --parsable --array=0-7411 -n 4 --time=24:00:00 --tmp=1000 --mem-per-cpu=4000 -o Calculated_data/slurm_log/run_generation_TIP5P_O_starting_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "TIP5P" -r 16131148 -f generation_smiles/canonical_smiles.npy --startonly --starttrajloc /cluster/project/igc/kpaul/TIP5P_O_starting_coordinates/')
# sbatch --dependency=afterany:$job38 --array=0-7411 -n 4 --time=24:00:00 --tmp=5000 --mem-per-cpu=4000 --gpus=1 -o Calculated_data/TIP5P_O/slurm_log/run_generation_TIP5P_O_%A_%a.out --wrap='python run_training_set_generation.py -i $SLURM_ARRAY_TASK_ID -n 50 -s "TIP5P" -r 16131148 -f generation_smiles/canonical_smiles.npy -nf 1 --starttrajloc /cluster/project/igc/kpaul/TIP5P_O_starting_coordinates/ -sl Calculated_data/TIP5P_O/ --oneonly'