HF_postHF_gradients.zip
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HF_postHF_gradients
RI_HFX
basis_scaling
README
194 Bytes
cc-pV5Z
56-40-6.xyz
441 Bytes
glycine_ri.inp
1.8 kB
glycine_ri.out
390.4 kB
glycine_std.inp
1.7 kB
glycine_std.out
304.1 kB
restart.inp
1.3 kB
cc-pVDZ
56-40-6.xyz
441 Bytes
glycine_ri.inp
1.8 kB
glycine_ri.out
123.9 kB
glycine_std.inp
1.6 kB
glycine_std.out
102.5 kB
restart.inp
1.2 kB
restart.out
99.9 kB
cc-pVQZ
56-40-6.xyz
441 Bytes
glycine_ri.inp
1.8 kB
glycine_ri.out
246.0 kB
glycine_std.inp
1.6 kB
glycine_std.out
189.2 kB
restart.inp
1.2 kB
restart.out
190.7 kB
cc-pVTZ
56-40-6.xyz
441 Bytes
glycine_ri.inp
1.8 kB
glycine_ri.out
165.1 kB
glycine_std.inp
1.6 kB
glycine_std.out
130.3 kB
restart.inp
1.2 kB
restart.out
130.2 kB
method_scaling
README
222 Bytes
daint
silicon
Si128
Si128_admm.inp
1.6 kB
Si128_admm.out
141.1 kB
Si128_admm_std.inp
1.6 kB
Si128_admm_std.out
104.3 kB
restart.inp
1.0 kB
restart.out
113.9 kB
Si256
Si256_admm.inp
1.6 kB
Si256_admm.out
170.2 kB
Si256_admm_std.inp
1.6 kB
Si256_admm_std.out
137.3 kB
restart.inp
1.0 kB
restart.out
145.5 kB
Si512
Si512_admm.inp
1.6 kB
Si512_admm.out
231.6 kB
Si512_admm_std.inp
1.6 kB
Si512_admm_std.out
202.2 kB
restart.inp
1.0 kB
restart.out
206.7 kB
Si64
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1.6 kB
Si64_admm.out
127.0 kB
Si64_admm_std.inp
1.6 kB
Si64_admm_std.out
89.2 kB
restart.inp
1.0 kB
restart.out
96.8 kB
Si64.xyz
2.6 kB
water
water128
H2O-128.xyz
19.2 kB
restart.inp
1.2 kB
restart.out
181.9 kB
water128_admm.inp
1.7 kB
water128_admm.out
210.8 kB
water128_admm_std.inp
1.6 kB
water128_admm_std.out
178.8 kB
water256
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38.4 kB
restart.inp
1.2 kB
restart.out
274.1 kB
water256_admm.inp
1.7 kB
water256_admm.out
304.2 kB
water256_admm_std.inp
1.6 kB
water256_admm_std.out
271.1 kB
water32
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4.8 kB
restart.inp
1.2 kB
restart.out
112.1 kB
water32_admm.inp
1.7 kB
water32_admm.out
142.2 kB
water32_admm_std.inp
1.6 kB
water32_admm_std.out
105.6 kB
water64
H2O-64.xyz
9.6 kB
restart.inp
1.2 kB
restart.out
135.5 kB
water64_admm.inp
1.7 kB
water64_admm.out
164.5 kB
water64_admm_std.inp
1.6 kB
water64_admm_std.out
129.4 kB
lumig
silicon
Si128
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Si128_admm.out
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Si128_admm_std.inp
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restart.inp
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Si256
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1.6 kB
Si256_admm.out
168.4 kB
Si256_admm_std.inp
1.6 kB
Si256_admm_std.out
134.4 kB
restart.inp
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Si512
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1.6 kB
Si512_admm.out
228.6 kB
Si512_admm_std.inp
1.6 kB
Si512_admm_std.out
198.3 kB
restart.inp
1.0 kB
Si64
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1.6 kB
Si64_admm.out
121.1 kB
Si64_admm_std.inp
1.6 kB
Si64_admm_std.out
83.5 kB
restart.inp
1.0 kB
Si64.xyz
2.6 kB
water
water128
H2O-128.xyz
19.2 kB
restart.inp
1.2 kB
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1.7 kB
water128_admm.out
205.6 kB
water128_admm_std.inp
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water128_admm_std.out
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water256
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38.4 kB
restart.inp
1.2 kB
water256_admm.inp
1.7 kB
water256_admm.out
300.6 kB
water256_admm_std.inp
1.6 kB
water256_admm_std.out
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water32
H2O-32.xyz
4.8 kB
restart.inp
1.2 kB
water32_admm.inp
1.7 kB
water32_admm.out
214.7 kB
water32_admm_std.inp
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water32_admm_std.out
102.0 kB
water64
H2O-64.xyz
9.6 kB
restart.inp
1.2 kB
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1.7 kB
water64_admm.out
159.4 kB
water64_admm_std.inp
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water64_admm_std.out
126.7 kB
ri_metric
README
300 Bytes
Si128
ADMM
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1.6 kB
ovlp_pos1.out
319.3 kB
ovlp_pos2.inp
1.6 kB
ovlp_pos2.out
320.1 kB
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282.7 kB
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1.6 kB
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283.6 kB
tc1.0_pos1.inp
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tc1.0_pos1.out
318.8 kB
tc1.0_pos2.inp
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tc1.0_pos2.out
319.2 kB
tc2.0_pos1.inp
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tc2.0_pos1.out
317.0 kB
tc2.0_pos2.inp
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tc2.0_pos2.out
317.7 kB
tc3.0_pos1.inp
1.7 kB
tc3.0_pos1.out
317.1 kB
tc3.0_pos2.inp
1.7 kB
tc3.0_pos2.out
317.5 kB
no_ADMM
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1.5 kB
ovlp_pos1.out
312.7 kB
ovlp_pos2.inp
1.5 kB
ovlp_pos2.out
313.2 kB
std_pos1.inp
276.4 kB
std_pos1.out
275.0 kB
std_pos2.inp
277.2 kB
std_pos2.out
275.3 kB
tc1.0_pos1.inp
1.5 kB
tc1.0_pos1.out
312.8 kB
tc1.0_pos2.inp
1.5 kB
tc1.0_pos2.out
312.6 kB
tc2.0_pos1.inp
1.5 kB
tc2.0_pos1.out
312.6 kB
tc2.0_pos2.inp
1.5 kB
tc2.0_pos2.out
312.6 kB
tc3.0_pos1.inp
1.5 kB
tc3.0_pos1.out
311.9 kB
tc3.0_pos2.inp
1.5 kB
tc3.0_pos2.out
311.9 kB
position_1.xyz
5.8 kB
position_2.xyz
5.7 kB
restart_pos1.inp
1.0 kB
restart_pos2.inp
1.0 kB
TiO2
ADMM
ovlp_pos1.inp
1.7 kB
ovlp_pos1.out
377.4 kB
ovlp_pos2.inp
1.7 kB
ovlp_pos2.out
376.8 kB
std_pos1.inp
1.7 kB
std_pos1.out
210.4 kB
std_pos2.inp
1.7 kB
std_pos2.out
210.1 kB
tc1.0_pos1.inp
1.7 kB
tc1.0_pos1.out
375.7 kB
tc1.0_pos2.inp
1.7 kB
tc1.0_pos2.out
375.8 kB
tc2.0_pos1.inp
1.7 kB
tc2.0_pos1.out
376.0 kB
tc2.0_pos2.inp
1.7 kB
tc2.0_pos2.out
375.7 kB
tc3.0_pos1.inp
1.7 kB
tc3.0_pos1.out
375.4 kB
tc3.0_pos2.inp
1.7 kB
tc3.0_pos2.out
375.3 kB
no_ADMM
ovlp_pos1.inp
1.6 kB
ovlp_pos1.out
372.9 kB
ovlp_pos2.inp
1.6 kB
ovlp_pos2.out
373.0 kB
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1.6 kB
std_pos1.out
189.7 kB
std_pos2.inp
1.6 kB
std_pos2.out
189.9 kB
tc1.0_pos1.inp
1.6 kB
tc1.0_pos1.out
372.1 kB
tc1.0_pos2.inp
1.6 kB
tc1.0_pos2.out
372.7 kB
tc2.0_pos1.inp
1.6 kB
tc2.0_pos1.out
374.5 kB
tc2.0_pos2.inp
1.6 kB
tc2.0_pos2.out
371.0 kB
tc3.0_pos1.inp
1.6 kB
tc3.0_pos1.out
371.4 kB
tc3.0_pos2.inp
1.6 kB
tc3.0_pos2.out
371.0 kB
position_1.xyz
4.7 kB
position_2.xyz
3.3 kB
restart_pos1.inp
1.3 kB
restart_pos2.inp
1.3 kB
water128
ADMM
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16.4 kB
ovlp_pos1.inp
1.7 kB
ovlp_pos1.out
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ovlp_pos2.inp
1.7 kB
ovlp_pos2.out
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std_pos1.inp
1.7 kB
std_pos1.out
715.9 kB
std_pos2.inp
1.7 kB
std_pos2.out
716.7 kB
tc1.0_pos1.inp
1.7 kB
tc1.0_pos1.out
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tc1.0_pos2.inp
1.7 kB
tc1.0_pos2.out
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tc2.0_pos1.inp
1.7 kB
tc2.0_pos1.out
747.5 kB
tc2.0_pos2.inp
1.7 kB
tc2.0_pos2.out
747.7 kB
tc3.0_pos1.inp
1.7 kB
tc3.0_pos1.out
746.8 kB
tc3.0_pos2.inp
1.7 kB
tc3.0_pos2.out
747.2 kB
no_ADMM
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16.4 kB
ovlp_pos1.inp
1.6 kB
ovlp_pos1.out
759.8 kB
ovlp_pos2.inp
1.6 kB
ovlp_pos2.out
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std_pos1.inp
1.6 kB
std_pos1.out
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std_pos2.inp
1.6 kB
std_pos2.out
710.6 kB
tc1.0_pos1.inp
1.6 kB
tc1.0_pos1.out
757.3 kB
tc1.0_pos2.inp
1.6 kB
tc1.0_pos2.out
758.2 kB
tc2.0_pos1.inp
1.6 kB
tc2.0_pos1.out
757.2 kB
tc2.0_pos2.inp
1.6 kB
tc2.0_pos2.out
757.2 kB
tc3.0_pos1.inp
1.6 kB
tc3.0_pos1.out
756.1 kB
tc3.0_pos2.inp
1.6 kB
tc3.0_pos2.out
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position_1.xyz
19.2 kB
position_2.xyz
16.9 kB
restart_pos1.inp
1.1 kB
restart_pos2.inp
1.1 kB
water64
ADMM
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ovlp_pos1.out
432.4 kB
ovlp_pos2.inp
1.7 kB
ovlp_pos2.out
432.8 kB
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1.8 kB
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392.7 kB
std_pos2.inp
1.8 kB
std_pos2.out
392.9 kB
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431.0 kB
tc1.0_pos2.inp
1.7 kB
tc1.0_pos2.out
431.2 kB
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1.7 kB
tc2.0_pos1.out
429.9 kB
tc2.0_pos2.inp
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430.3 kB
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tc3.0_pos1.out
428.6 kB
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1.7 kB
tc3.0_pos2.out
429.5 kB
no_ADMM
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ovlp_pos1.inp
1.6 kB
ovlp_pos1.out
441.3 kB
ovlp_pos2.inp
1.6 kB
ovlp_pos2.out
441.5 kB
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1.7 kB
std_pos1.out
387.6 kB
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1.7 kB
std_pos2.out
387.3 kB
tc1.0_pos1.inp
1.6 kB
tc1.0_pos1.out
441.3 kB
tc1.0_pos2.inp
1.6 kB
tc1.0_pos2.out
441.4 kB
tc2.0_pos1.inp
1.6 kB
tc2.0_pos1.out
440.2 kB
tc2.0_pos2.inp
1.6 kB
tc2.0_pos2.out
440.6 kB
tc3.0_pos1.inp
1.6 kB
tc3.0_pos1.out
440.1 kB
tc3.0_pos2.inp
1.6 kB
tc3.0_pos2.out
440.3 kB
position_1.xyz
12.6 kB
position_2.xyz
12.6 kB
restart_pos1.inp
1.1 kB
restart_pos2.inp
1.1 kB
water64_tz
ADMM
ovlp_pos1.inp
1.7 kB
ovlp_pos1.out
460.4 kB
ovlp_pos2.inp
1.7 kB
ovlp_pos2.out
460.4 kB
std_pos1.inp
1.7 kB
std_pos1.out
401.8 kB
std_pos2.inp
1.7 kB
std_pos2.out
402.4 kB
tc1.0_pos1.inp
1.7 kB
tc1.0_pos1.out
460.1 kB
tc1.0_pos2.inp
1.7 kB
tc1.0_pos2.out
460.8 kB
tc2.0_pos1.inp
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tc2.0_pos1.out
459.1 kB
tc2.0_pos2.inp
1.7 kB
tc2.0_pos2.out
459.4 kB
tc3.0_pos1.inp
1.7 kB
tc3.0_pos1.out
458.4 kB
tc3.0_pos2.inp
1.7 kB
tc3.0_pos2.out
457.4 kB
position_1.xyz
12.6 kB
position_2.xyz
12.6 kB
restart_pos1.inp
1.1 kB
restart_pos2.inp
1.1 kB
strong_scaling
README
342 Bytes
daint
Si128
ADMM
128_nodes
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1.7 kB
Si128_admm.out
222.6 kB
Si128_admm_noGPU.inp
1.7 kB
Si128_admm_noGPU.out
220.3 kB
Si128_admm_std.inp
1.7 kB
Si128_admm_std.out
191.1 kB
32_nodes
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1.7 kB
Si128_admm.out
219.3 kB
Si128_admm_noGPU.inp
1.7 kB
Si128_admm_noGPU.out
215.1 kB
Si128_admm_std.inp
1.7 kB
Si128_admm_std.out
185.3 kB
48_nodes
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1.7 kB
Si128_admm.out
219.6 kB
Si128_admm_noGPU.inp
1.7 kB
Si128_admm_noGPU.out
216.4 kB
Si128_admm_std.inp
1.7 kB
Si128_admm_std.out
186.4 kB
64_nodes
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1.7 kB
Si128_admm.out
221.3 kB
Si128_admm_noGPU.inp
1.7 kB
Si128_admm_noGPU.out
216.9 kB
Si128_admm_std.inp
1.7 kB
Si128_admm_std.out
188.5 kB
96_nodes
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1.7 kB
Si128_admm.out
222.6 kB
Si128_admm_noGPU.inp
1.7 kB
Si128_admm_noGPU.out
218.3 kB
Si128_admm_std.inp
1.7 kB
Si128_admm_std.out
190.4 kB
Si128.xyz
5.8 kB
no_ADMM
128_nodes
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1.6 kB
Si128.out
215.7 kB
Si128_noGPU.inp
1.6 kB
Si128_noGPU.out
211.5 kB
Si128_std.inp
1.5 kB
Si128_std.out
180.6 kB
192_nodes
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1.6 kB
Si128.out
217.5 kB
Si128_noGPU.inp
1.6 kB
Si128_noGPU.out
213.2 kB
Si128_std.inp
1.5 kB
Si128_std.out
183.6 kB
48_nodes
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1.6 kB
Si128.out
210.7 kB
Si128_noGPU.inp
1.6 kB
Si128_noGPU.out
208.3 kB
Si128_std.inp
1.5 kB
Si128_std.out
263.5 kB
64_nodes
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1.6 kB
Si128.out
213.2 kB
Si128_noGPU.inp
1.6 kB
Si128_noGPU.out
208.3 kB
Si128_std.inp
1.5 kB
Si128_std.out
178.0 kB
96_nodes
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1.6 kB
Si128.out
214.1 kB
Si128_noGPU.inp
1.6 kB
Si128_noGPU.out
210.4 kB
Si128_std.inp
1.5 kB
Si128_std.out
179.9 kB
water64
ADMM
16_nodes
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water64_admm.out
528.5 kB
water64_admm_noGPU.inp
1.8 kB
water64_admm_noGPU.out
526.5 kB
water64_admm_std.inp
1.7 kB
water64_admm_std.out
504.6 kB
32_nodes
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1.7 kB
water64_admm.out
532.1 kB
water64_admm_noGPU.inp
1.8 kB
water64_admm_noGPU.out
529.4 kB
water64_admm_std.inp
1.7 kB
water64_admm_std.out
511.1 kB
48_nodes
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1.7 kB
water64_admm.out
533.9 kB
water64_admm_noGPU.inp
1.8 kB
water64_admm_noGPU.out
533.9 kB
water64_admm_std.inp
1.7 kB
water64_admm_std.out
513.4 kB
64_nodes
water64_admm.inp
1.7 kB
water64_admm.out
534.2 kB
water64_admm_noGPU.inp
1.8 kB
water64_admm_noGPU.out
530.8 kB
water64_admm_std.inp
1.7 kB
water64_admm_std.out
512.9 kB
96_nodes
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1.7 kB
water64_admm.out
535.5 kB
water64_admm_noGPU.inp
1.8 kB
water64_admm_noGPU.out
538.4 kB
water64_admm_std.inp
1.7 kB
water64_admm_std.out
514.8 kB
H2O-64.xyz
12.6 kB
no_ADMM
128_nodes
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1.5 kB
water64.out
540.7 kB
water64_noGPU.inp
1.5 kB
water64_noGPU.out
538.1 kB
water64_std.inp
1.5 kB
water64_std.out
503.8 kB
32_nodes
water64.inp
1.5 kB
water64.out
535.8 kB
water64_noGPU.inp
1.5 kB
water64_noGPU.out
532.5 kB
water64_std.inp
1.5 kB
water64_std.out
497.8 kB
48_nodes
water64.inp
1.5 kB
water64.out
537.4 kB
water64_noGPU.inp
1.5 kB
water64_noGPU.out
537.1 kB
water64_std.inp
1.5 kB
water64_std.out
499.9 kB
64_nodes
water64.inp
1.5 kB
water64.out
538.7 kB
water64_noGPU.inp
1.5 kB
water64_noGPU.out
534.5 kB
water64_std.inp
1.5 kB
water64_std.out
500.3 kB
96_nodes
water64.inp
1.5 kB
water64.out
540.4 kB
water64_noGPU.inp
1.5 kB
water64_noGPU.out
542.3 kB
water64_std.inp
1.5 kB
water64_std.out
503.0 kB
lumig
Si128
ADMM
12_nodes
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1.7 kB
Si128_admm.out
222.3 kB
Si128_admm_noGPU.inp
1.7 kB
Si128_admm_noGPU.out
216.2 kB
Si128_admm_std.inp
1.7 kB
Si128_admm_std.out
189.7 kB
16_nodes
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1.7 kB
Si128_admm.out
222.1 kB
Si128_admm_noGPU.inp
1.7 kB
Si128_admm_noGPU.out
217.4 kB
Si128_admm_std.inp
1.7 kB
Si128_admm_std.out
191.2 kB
4_nodes
Si128_admm.inp
1.7 kB
Si128_admm.out
216.3 kB
Si128_admm_noGPU.inp
1.7 kB
Si128_admm_noGPU.out
210.8 kB
Si128_admm_std.inp
1.7 kB
Si128_admm_std.out
185.7 kB
6_nodes
Si128_admm.inp
1.7 kB
Si128_admm.out
217.5 kB
Si128_admm_noGPU.inp
1.7 kB
Si128_admm_noGPU.out
212.6 kB
Si128_admm_std.inp
1.7 kB
Si128_admm_std.out
185.9 kB
8_nodes
Si128_admm.inp
1.7 kB
Si128_admm.out
220.7 kB
Si128_admm_noGPU.inp
1.7 kB
Si128_admm_noGPU.out
214.2 kB
Si128_admm_std.inp
1.7 kB
Si128_admm_std.out
188.7 kB
Si128.xyz
5.8 kB
no_ADMM
12_nodes
Si128.inp
1.6 kB
Si128.out
213.6 kB
Si128_noGPU.inp
1.6 kB
Si128_noGPU.out
207.7 kB
Si128_std.inp
1.5 kB
Si128_std.out
133.4 kB
16_nodes
Si128.inp
1.6 kB
Si128.out
213.7 kB
Si128_noGPU.inp
1.6 kB
Si128_noGPU.out
208.3 kB
Si128_std.inp
1.5 kB
Si128_std.out
178.9 kB
24_nodes
Si128.inp
1.6 kB
Si128.out
214.9 kB
Si128_noGPU.inp
1.6 kB
Si128_noGPU.out
210.7 kB
Si128_std.inp
1.5 kB
Si128_std.out
181.8 kB
6_nodes
Si128.inp
1.6 kB
Si128.out
209.2 kB
Si128_noGPU.inp
1.6 kB
Si128_noGPU.out
205.7 kB
Si128_std.inp
1.5 kB
Si128_std.out
226.4 kB
8_nodes
Si128.inp
1.6 kB
Si128.out
213.0 kB
Si128_noGPU.inp
1.6 kB
Si128_noGPU.out
206.6 kB
Si128_std.inp
1.5 kB
Si128_std.out
228.0 kB
partial_node
Si128
ADMM
1_threads
Si128_admm.inp
1.7 kB
Si128_admm.out
216.9 kB
Si128_admm_noGPU.inp
1.7 kB
Si128_admm_noGPU.out
211.2 kB
Si128_admm_std.inp
1.7 kB
Si128_admm_std.out
186.1 kB
2_threads
Si128_admm.inp
1.7 kB
Si128_admm.out
217.8 kB
Si128_admm_noGPU.inp
1.7 kB
Si128_admm_noGPU.out
211.5 kB
Si128_admm_std.inp
1.7 kB
Si128_admm_std.out
186.0 kB
3_threads
Si128_admm.inp
1.7 kB
Si128_admm.out
218.7 kB
Si128_admm_noGPU.inp
1.7 kB
Si128_admm_noGPU.out
213.2 kB
Si128_admm_std.inp
1.7 kB
Si128_admm_std.out
187.8 kB
Si128.xyz
5.8 kB
no_ADMM
1_threads
Si128.inp
1.6 kB
Si128.out
209.0 kB
Si128_noGPU.inp
1.6 kB
Si128_noGPU.out
202.8 kB
Si128_std.inp
1.5 kB
Si128_std.out
176.4 kB
2_threads
Si128.inp
1.6 kB
Si128.out
209.8 kB
Si128_noGPU.inp
1.6 kB
Si128_noGPU.out
204.2 kB
Si128_std.inp
1.5 kB
Si128_std.out
176.4 kB
3_threads
Si128.inp
1.6 kB
Si128.out
283.4 kB
Si128_noGPU.inp
1.6 kB
Si128_noGPU.out
207.0 kB
Si128_std.inp
1.5 kB
Si128_std.out
177.0 kB
water64
ADMM
1_threads
water64_admm.inp
1.7 kB
water64_admm.out
310.1 kB
water64_admm_noGPU.inp
1.8 kB
water64_admm_noGPU.out
304.0 kB
water64_admm_std.inp
1.7 kB
water64_admm_std.out
280.5 kB
2_threads
water64_admm.inp
1.7 kB
water64_admm.out
312.2 kB
water64_admm_noGPU.inp
1.8 kB
water64_admm_noGPU.out
305.4 kB
water64_admm_std.inp
1.7 kB
water64_admm_std.out
283.1 kB
3_threads
water64_admm.inp
1.7 kB
water64_admm.out
312.7 kB
water64_admm_noGPU.inp
1.8 kB
water64_admm_noGPU.out
306.6 kB
water64_admm_std.inp
1.7 kB
water64_admm_std.out
283.9 kB
H2O-64.xyz
12.6 kB
no_ADMM
1_threads
water64.inp
1.5 kB
water64.out
314.1 kB
water64_noGPU.inp
1.5 kB
water64_noGPU.out
308.0 kB
water64_std.inp
1.5 kB
water64_std.out
266.5 kB
2_threads
water64.inp
1.5 kB
water64.out
314.1 kB
water64_noGPU.inp
1.5 kB
water64_noGPU.out
309.9 kB
water64_std.inp
1.5 kB
water64_std.out
267.6 kB
3_threads
water64.inp
1.5 kB
water64.out
315.1 kB
water64_noGPU.inp
1.5 kB
water64_noGPU.out
310.6 kB
water64_std.inp
1.5 kB
water64_std.out
269.2 kB
water64.inp
1.5 kB
water64_std.inp
1.5 kB
water64
ADMM
12_nodes
water64_admm.inp
1.7 kB
water64_admm.out
534.6 kB
water64_admm_noGPU.inp
1.8 kB
water64_admm_noGPU.out
533.1 kB
water64_admm_std.inp
1.7 kB
water64_admm_std.out
514.1 kB
2_nodes
water64_admm.inp
1.7 kB
water64_admm.out
528.2 kB
water64_admm_noGPU.inp
1.8 kB
water64_admm_noGPU.out
524.2 kB
water64_admm_std.inp
1.7 kB
water64_admm_std.out
508.0 kB
4_nodes
water64_admm.inp
1.7 kB
water64_admm.out
531.2 kB
water64_admm_noGPU.inp
1.8 kB
water64_admm_noGPU.out
525.5 kB
water64_admm_std.inp
1.7 kB
water64_admm_std.out
510.2 kB
6_nodes
water64_admm.inp
1.7 kB
water64_admm.out
531.5 kB
water64_admm_noGPU.inp
1.8 kB
water64_admm_noGPU.out
527.9 kB
water64_admm_std.inp
1.7 kB
water64_admm_std.out
510.7 kB
8_nodes
water64_admm.inp
1.7 kB
water64_admm.out
533.4 kB
water64_admm_noGPU.inp
1.8 kB
water64_admm_noGPU.out
529.1 kB
water64_admm_std.inp
1.7 kB
water64_admm_std.out
513.3 kB
H2O-64.xyz
12.6 kB
no_ADMM
12_nodes
water64.inp
1.5 kB
water64.out
539.4 kB
water64_noGPU.inp
1.5 kB
water64_noGPU.out
535.4 kB
water64_std.inp
1.5 kB
water64_std.out
503.0 kB
16_nodes
water64.inp
1.5 kB
water64.out
539.6 kB
water64_noGPU.inp
1.5 kB
water64_noGPU.out
533.4 kB
water64_std.inp
1.5 kB
water64_std.out
502.9 kB
4_nodes
water64.inp
1.5 kB
water64.out
535.7 kB
water64_noGPU.inp
1.5 kB
water64_noGPU.out
530.7 kB
water64_std.inp
1.5 kB
water64_std.out
496.1 kB
6_nodes
water64.inp
1.5 kB
water64.out
535.7 kB
water64_noGPU.inp
1.5 kB
water64_noGPU.out
532.6 kB
water64_std.inp
1.5 kB
water64_std.out
498.0 kB
8_nodes
water64.inp
1.5 kB
water64.out
537.4 kB
water64_noGPU.inp
1.5 kB
water64_noGPU.out
532.3 kB
water64_std.inp
1.5 kB
water64_std.out
501.3 kB
RPA
method_scaling
README
401 Bytes
lumig
water
water128
water128.inp
2.4 kB
water128.out
804.8 kB
SOS_MP2
method_scaling
README
405 Bytes
daint
TiO2
192_atoms
TiO2.inp
2.3 kB
TiO2.out
343.1 kB
TiO2_48.xyz
2.2 kB
restart.inp
1.4 kB
384_atoms
TiO2.inp
2.3 kB
TiO2.out
419.6 kB
TiO2_48.xyz
2.2 kB
restart.inp
1.4 kB
48_atoms
TiO2.inp
2.3 kB
TiO2.out
287.5 kB
TiO2_48.xyz
2.2 kB
restart.inp
1.4 kB
96_atoms
TiO2.inp
2.3 kB
TiO2.out
306.8 kB
TiO2_48.xyz
2.2 kB
restart.inp
1.4 kB
water
water128
H2O-128.xyz
19.2 kB
restart.inp
1.2 kB
restart.out
187.5 kB
water128.inp
2.2 kB
water128.out
805.1 kB
water256
H2O-256.xyz
38.4 kB
restart.inp
1.2 kB
restart.out
279.6 kB
water256.inp
2.2 kB
water256.out
1.5 MB
water32
H2O-32.xyz
4.8 kB
restart.inp
1.2 kB
restart.out
117.9 kB
water32.inp
2.2 kB
water32.out
286.9 kB
water64
H2O-64.xyz
9.6 kB
restart.inp
1.2 kB
restart.out
141.1 kB
water64.inp
2.2 kB
water64.out
459.2 kB
lumig
TiO2
192_atoms
TiO2.inp
2.3 kB
TiO2.out
343.9 kB
TiO2_48.xyz
2.2 kB
restart.inp
1.4 kB
384_atoms
48_atoms
TiO2.inp
2.3 kB
TiO2.out
283.3 kB
TiO2_48.xyz
2.2 kB
restart.inp
1.4 kB
96_atoms
TiO2.inp
2.3 kB
TiO2.out
304.8 kB
TiO2_48.xyz
2.2 kB
restart.inp
1.4 kB
partial_node
TiO2
1_threads
TiO2.inp
2.3 kB
TiO2.out
478.4 kB
2_threads
TiO2.inp
2.3 kB
TiO2.out
480.4 kB
3_threads
TiO2.inp
2.3 kB
TiO2.out
481.2 kB
water64
1_threads
water64.inp
2.2 kB
water64.out
470.8 kB
2_threads
water64.inp
2.2 kB
water64.out
472.1 kB
3_threads
water64.inp
2.2 kB
water64.out
468.6 kB
water
water128
H2O-128.xyz
19.2 kB
restart.inp
1.2 kB
water128.inp
2.2 kB
water128.out
804.0 kB
water256
H2O-256.xyz
38.4 kB
restart.inp
1.2 kB
water256.inp
2.2 kB
water256.out
1.5 MB
water32
H2O-32.xyz
4.8 kB
restart.inp
1.2 kB
water32.inp
2.2 kB
water32.out
284.7 kB
water64
H2O-64.xyz
9.6 kB
restart.inp
1.2 kB
water64.inp
2.2 kB
water64.out
458.2 kB
strong_scaling
README
205 Bytes
daint
TiO2
128_nodes
TiO2.inp
2.3 kB
TiO2.out
484.6 kB
TiO2_noGPU.inp
2.3 kB
TiO2_noGPU.out
486.2 kB
192_nodes
TiO2.inp
2.3 kB
TiO2.out
485.8 kB
TiO2_noGPU.inp
2.3 kB
TiO2_noGPU.out
484.8 kB
256_nodes
TiO2.inp
2.3 kB
TiO2.out
486.2 kB
TiO2_noGPU.inp
2.3 kB
TiO2_noGPU.out
484.9 kB
64_nodes
TiO2.inp
2.3 kB
TiO2.out
480.8 kB
TiO2_noGPU.inp
2.3 kB
TiO2_noGPU.out
477.2 kB
96_nodes
TiO2.inp
2.3 kB
TiO2.out
483.5 kB
TiO2_noGPU.inp
2.3 kB
TiO2_noGPU.out
486.1 kB
TiO2.xyz
4.7 kB
water64
128_nodes
water64.inp
2.2 kB
water64.out
470.6 kB
water64_noGPU.inp
2.2 kB
water64_noGPU.out
467.0 kB
192_nodes
water64.inp
2.2 kB
water64.out
471.5 kB
water64_noGPU.inp
2.2 kB
water64_noGPU.out
488.7 kB
256_nodes
water64.inp
2.2 kB
water64.out
472.7 kB
water64_noGPU.inp
2.2 kB
water64_noGPU.out
469.2 kB
64_nodes
water64.inp
2.2 kB
water64.out
465.9 kB
water64_noGPU.inp
2.2 kB
water64_noGPU.out
462.4 kB
96_nodes
water64.inp
2.2 kB
water64.out
469.0 kB
water64_noGPU.inp
2.2 kB
water64_noGPU.out
500.6 kB
H2O-64.xyz
12.6 kB
lumig
TiO2
12_nodes
TiO2.inp
2.3 kB
TiO2.out
479.7 kB
TiO2_noGPU.inp
2.3 kB
TiO2_noGPU.out
479.3 kB
16_nodes
TiO2.inp
2.3 kB
TiO2.out
481.2 kB
TiO2_noGPU.inp
2.3 kB
TiO2_noGPU.out
475.7 kB
24_nodes
TiO2.inp
2.3 kB
TiO2.out
483.3 kB
TiO2_noGPU.inp
2.3 kB
TiO2_noGPU.out
483.2 kB
32_nodes
TiO2.inp
2.3 kB
TiO2.out
484.9 kB
TiO2_noGPU.inp
2.3 kB
TiO2_noGPU.out
482.9 kB
8_nodes
TiO2.inp
2.3 kB
TiO2.out
478.6 kB
TiO2_noGPU.inp
2.3 kB
TiO2_noGPU.out
480.3 kB
TiO2.xyz
4.7 kB
water64
12_nodes
water64.inp
2.2 kB
water64.out
937.6 kB
water64_noGPU.inp
2.2 kB
water64_noGPU.out
470.8 kB
16_nodes
water64.inp
2.2 kB
water64.out
468.6 kB
water64_noGPU.inp
2.2 kB
water64_noGPU.out
461.0 kB
24_nodes
water64.inp
2.2 kB
water64.out
470.7 kB
water64_noGPU.inp
2.2 kB
water64_noGPU.out
497.7 kB
32_nodes
water64.inp
2.2 kB
water64.out
472.0 kB
water64_noGPU.inp
2.2 kB
water64_noGPU.out
928.5 kB
8_nodes
water64.inp
2.2 kB
water64.out
467.6 kB
water64_noGPU.inp
2.2 kB
water64_noGPU.out
459.6 kB
H2O-64.xyz
12.6 kB