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Alex Izvorski aizvorski

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@aizvorski
aizvorski / helium834.xyz
Created October 3, 2022 19:22
834
He 0.000000 0.000000 0.000000
He 10.000000 0.000000 0.000000
He 20.000000 0.000000 0.000000
He 30.000000 0.000000 0.000000
He 40.000000 0.000000 0.000000
He 50.000000 0.000000 0.000000
He 60.000000 0.000000 0.000000
He 70.000000 0.000000 0.000000
@aizvorski
aizvorski / helium833.xyz
Created October 3, 2022 19:21
833
He 0.000000 0.000000 0.000000
He 10.000000 0.000000 0.000000
He 20.000000 0.000000 0.000000
He 30.000000 0.000000 0.000000
He 40.000000 0.000000 0.000000
He 50.000000 0.000000 0.000000
He 60.000000 0.000000 0.000000
He 70.000000 0.000000 0.000000
@aizvorski
aizvorski / water277.xyz
Created October 2, 2022 00:58
831
O 21.967000 43.886000 54.917000
H 22.168000 43.020000 55.273000
H 21.826000 43.735000 53.983000
O 24.931000 47.130000 57.183000
H 25.046000 48.016000 56.841000
H 24.585000 47.257000 58.067000
O 29.723000 41.057000 53.148000
H 28.831000 41.267000 52.871000
@aizvorski
aizvorski / water278.xyz
Created October 2, 2022 00:57
834
O 21.967000 43.886000 54.917000
H 22.168000 43.020000 55.273000
H 21.826000 43.735000 53.983000
O 24.931000 47.130000 57.183000
H 25.046000 48.016000 56.841000
H 24.585000 47.257000 58.067000
O 29.723000 41.057000 53.148000
H 28.831000 41.267000 52.871000
@aizvorski
aizvorski / test356.xyz
Created September 8, 2022 05:12
357
O -10.875000 -1.321000 -1.239000
H -10.975000 -0.572000 -0.652000
H -10.330000 -1.938000 -0.751000
O 4.406000 2.008000 -11.538000
H 4.311000 1.130000 -11.168000
H 3.641000 2.113000 -12.103000
O 6.292000 -9.733000 14.931000
H 5.545000 -10.042000 15.444000
@aizvorski
aizvorski / test357.xyz
Created September 8, 2022 05:11
360
O -10.875000 -1.321000 -1.239000
H -10.975000 -0.572000 -0.652000
H -10.330000 -1.938000 -0.751000
O 4.406000 2.008000 -11.538000
H 4.311000 1.130000 -11.168000
H 3.641000 2.113000 -12.103000
O 6.292000 -9.733000 14.931000
H 5.545000 -10.042000 15.444000
@aizvorski
aizvorski / a10g-1x.qdrep
Last active December 20, 2021 06:56
openmm 7.6.0 multi-gpu benchmarks
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@aizvorski
aizvorski / openmm_7_5_0_benchmark.csv
Created January 2, 2021 07:46
We can make this file beautiful and searchable if this error is corrected: It looks like row 8 should actually have 12 columns, instead of 8. in line 7.
GPU,Platform,Precision,Device,Test,Step_Size,Speed,Software,OS,Driver_Version,CUDA_Version,AWS_Instance
T4,CUDA,single,0,gbsa,4.0,1323.04,openmm=7.5.0=py38hd674aa3_4,Deep Learning AMI (Amazon Linux 2) Version 38.0,450.80.02,11.0,g4dn.metal
T4,CUDA,single,0,rf,4.0,663.543,openmm=7.5.0=py38hd674aa3_4,Deep Learning AMI (Amazon Linux 2) Version 38.0,450.80.02,11.0,g4dn.metal
T4,CUDA,single,0,pme (cutoff=0.9),4.0,554.553,openmm=7.5.0=py38hd674aa3_4,Deep Learning AMI (Amazon Linux 2) Version 38.0,450.80.02,11.0,g4dn.metal
T4,CUDA,single,0,apoa1rf,4.0,171.505,openmm=7.5.0=py38hd674aa3_4,Deep Learning AMI (Amazon Linux 2) Version 38.0,450.80.02,11.0,g4dn.metal
T4,CUDA,single,0,apoa1pme,4.0,114.864,openmm=7.5.0=py38hd674aa3_4,Deep Learning AMI (Amazon Linux 2) Version 38.0,450.80.02,11.0,g4dn.metal
T4,CUDA,single,0,apoa1ljpme,4.0,96.1252,openmm=7.5.0=py38hd674aa3_4,Deep Learning AMI (Amazon Linux 2) Version 38.0,450.80.02,11.0,g4dn.metal
T4,CUDA,single,0,amoebagk (epsilon=1e-05),2.0,4.26591,openmm=7.5.0=py38hd674aa3_4
@aizvorski
aizvorski / Taylor_Expansion_Keras_CIFAR10.ipynb
Created August 5, 2020 00:24
Taylor_Expansion_Keras_CIFAR10.ipynb
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@aizvorski
aizvorski / neural-style-initializations.txt
Last active February 28, 2017 06:51
# start from original image
x = img_arr.copy()
Current loss value: 0.0
Current loss value: 0.128024756908
Current loss value: 0.0810014903545
Current loss value: 0.060525547713
Current loss value: 0.0497511178255
Current loss value: 0.0411454588175
Current loss value: 0.0351021699607