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Merge branch 'develop'
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‎tests/pw_confine/benchmark.out.GIT.inp=pw.in.args=confine-sccs.in‎

Lines changed: 30 additions & 30 deletions
Original file line numberDiff line numberDiff line change
@@ -1,5 +1,5 @@
11

2-
Program PWSCF v.6.3MaX starts on 28Mar2019 at 17: 5:23
2+
Program PWSCF v.6.3MaX starts on 21Apr2019 at 23:12:14
33

44
This program is part of the open-source Quantum ESPRESSO suite
55
for quantum simulation of materials; please cite
@@ -85,7 +85,7 @@ Warning: card / ignored
8585

8686

8787
PseudoPot. # 1 for H read from file:
88-
/home/fnattino/Programs/quantumespresso/q-e-qe-6.3-confine/Environ/tests/../..//pseudo/H.pbe-rrkjus.UPF
88+
/home/fnattino/Programs/quantumespresso/q-e-qe-6.3-develop/Environ/tests/../..//pseudo/H.pbe-rrkjus.UPF
8989
MD5 check sum: 2d52a7f45632fd764c17cc6affed14c8
9090
Pseudo is Ultrasoft, Zval = 1.0
9191
Generated by new atomic code, or converted to UPF format
@@ -125,7 +125,7 @@ Warning: card / ignored
125125
negative rho (up, down): 1.692E-03 0.000E+00
126126
Starting wfcs are 1 randomized atomic wfcs
127127

128-
total cpu time spent up to now is 1.8 secs
128+
total cpu time spent up to now is 1.9 secs
129129

130130
Self-consistent Calculation
131131

@@ -137,7 +137,7 @@ Warning: card / ignored
137137

138138
add environment contribution to local potential
139139

140-
total cpu time spent up to now is 2.6 secs
140+
total cpu time spent up to now is 2.7 secs
141141

142142
total energy = -1.00011793 Ry
143143
Harris-Foulkes estimate = -1.06684449 Ry
@@ -153,7 +153,7 @@ Warning: card / ignored
153153

154154
add environment contribution to local potential
155155

156-
total cpu time spent up to now is 3.3 secs
156+
total cpu time spent up to now is 3.4 secs
157157

158158
total energy = -0.77173978 Ry
159159
Harris-Foulkes estimate = -1.00580130 Ry
@@ -169,7 +169,7 @@ Warning: card / ignored
169169

170170
add environment contribution to local potential
171171

172-
total cpu time spent up to now is 4.0 secs
172+
total cpu time spent up to now is 4.1 secs
173173

174174
total energy = -0.84026168 Ry
175175
Harris-Foulkes estimate = -1.00317045 Ry
@@ -185,7 +185,7 @@ Warning: card / ignored
185185

186186
add environment contribution to local potential
187187

188-
total cpu time spent up to now is 4.7 secs
188+
total cpu time spent up to now is 4.8 secs
189189

190190
total energy = -0.87059455 Ry
191191
Harris-Foulkes estimate = -1.00230907 Ry
@@ -201,7 +201,7 @@ Warning: card / ignored
201201

202202
add environment contribution to local potential
203203

204-
total cpu time spent up to now is 5.5 secs
204+
total cpu time spent up to now is 5.6 secs
205205

206206
total energy = -0.87170763 Ry
207207
Harris-Foulkes estimate = -1.00275730 Ry
@@ -217,7 +217,7 @@ Warning: card / ignored
217217

218218
add environment contribution to local potential
219219

220-
total cpu time spent up to now is 6.2 secs
220+
total cpu time spent up to now is 6.3 secs
221221

222222
total energy = -0.87149006 Ry
223223
Harris-Foulkes estimate = -1.00289782 Ry
@@ -233,7 +233,7 @@ Warning: card / ignored
233233

234234
add environment contribution to local potential
235235

236-
total cpu time spent up to now is 6.9 secs
236+
total cpu time spent up to now is 7.0 secs
237237

238238
total energy = -0.87142919 Ry
239239
Harris-Foulkes estimate = -1.00296665 Ry
@@ -247,7 +247,7 @@ Warning: card / ignored
247247

248248
negative rho (up, down): 2.672E-06 0.000E+00
249249

250-
total cpu time spent up to now is 7.6 secs
250+
total cpu time spent up to now is 7.7 secs
251251

252252
End of self-consistent calculation
253253

@@ -280,58 +280,58 @@ Warning: card / ignored
280280

281281
Writing output data file pwscf.save/
282282

283-
init_run : 1.46s CPU 1.64s WALL ( 1 calls)
284-
electrons : 5.48s CPU 5.79s WALL ( 1 calls)
285-
forces : 0.24s CPU 0.27s WALL ( 1 calls)
283+
init_run : 1.51s CPU 1.72s WALL ( 1 calls)
284+
electrons : 5.45s CPU 5.83s WALL ( 1 calls)
285+
forces : 0.26s CPU 0.29s WALL ( 1 calls)
286286

287287
Called by init_run:
288288
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
289-
potinit : 0.76s CPU 0.84s WALL ( 1 calls)
290-
hinit0 : 0.54s CPU 0.59s WALL ( 1 calls)
289+
potinit : 0.79s CPU 0.89s WALL ( 1 calls)
290+
hinit0 : 0.56s CPU 0.62s WALL ( 1 calls)
291291

292292
Called by electrons:
293293
c_bands : 0.49s CPU 0.50s WALL ( 8 calls)
294294
sum_band : 0.46s CPU 0.48s WALL ( 8 calls)
295-
v_of_rho : 3.50s CPU 3.83s WALL ( 9 calls)
295+
v_of_rho : 3.51s CPU 3.90s WALL ( 9 calls)
296296
newd : 0.29s CPU 0.29s WALL ( 9 calls)
297-
mix_rho : 0.47s CPU 0.46s WALL ( 8 calls)
297+
mix_rho : 0.46s CPU 0.46s WALL ( 8 calls)
298298

299299
Called by c_bands:
300-
init_us_2 : 0.00s CPU 0.01s WALL ( 17 calls)
301-
rcgdiagg : 0.37s CPU 0.37s WALL ( 8 calls)
302-
wfcrot : 0.13s CPU 0.14s WALL ( 8 calls)
300+
init_us_2 : 0.01s CPU 0.01s WALL ( 17 calls)
301+
rcgdiagg : 0.36s CPU 0.37s WALL ( 8 calls)
302+
wfcrot : 0.14s CPU 0.14s WALL ( 8 calls)
303303

304304
Called by sum_band:
305305
sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls)
306306
addusdens : 0.09s CPU 0.10s WALL ( 8 calls)
307307

308308
Called by *cgdiagg:
309-
h_psi : 0.48s CPU 0.50s WALL ( 30 calls)
309+
h_psi : 0.49s CPU 0.50s WALL ( 30 calls)
310310
s_psi : 0.00s CPU 0.00s WALL ( 52 calls)
311311
rdiaghg : 0.00s CPU 0.00s WALL ( 8 calls)
312312

313313
Called by h_psi:
314-
h_psi:pot : 0.48s CPU 0.49s WALL ( 30 calls)
314+
h_psi:pot : 0.49s CPU 0.50s WALL ( 30 calls)
315315
h_psi:calbec : 0.00s CPU 0.00s WALL ( 30 calls)
316-
vloc_psi : 0.48s CPU 0.49s WALL ( 30 calls)
316+
vloc_psi : 0.49s CPU 0.49s WALL ( 30 calls)
317317
add_vuspsi : 0.00s CPU 0.00s WALL ( 30 calls)
318318
h_1psi : 0.35s CPU 0.36s WALL ( 22 calls)
319319

320320
General routines
321321
calbec : 0.00s CPU 0.00s WALL ( 64 calls)
322-
fft : 1.80s CPU 1.81s WALL ( 101 calls)
323-
ffts : 0.11s CPU 0.10s WALL ( 17 calls)
324-
fftw : 0.46s CPU 0.48s WALL ( 68 calls)
325-
interpolate : 0.28s CPU 0.29s WALL ( 9 calls)
322+
fft : 1.79s CPU 1.82s WALL ( 101 calls)
323+
ffts : 0.09s CPU 0.10s WALL ( 17 calls)
324+
fftw : 0.49s CPU 0.48s WALL ( 68 calls)
325+
interpolate : 0.27s CPU 0.29s WALL ( 9 calls)
326326

327327
Parallel routines
328328

329329
Environ routines
330330

331-
PWSCF : 7.33s CPU 7.85s WALL
331+
PWSCF : 7.38s CPU 8.01s WALL
332332

333333

334-
This run was terminated on: 17: 5:30 28Mar2019
334+
This run was terminated on: 23:12:22 21Apr2019
335335

336336
=------------------------------------------------------------------------------=
337337
JOB DONE.

‎tests/pw_confine/benchmark.out.GIT.inp=pw.in.args=confine-ss.in‎

Lines changed: 30 additions & 30 deletions
Original file line numberDiff line numberDiff line change
@@ -1,5 +1,5 @@
11

2-
Program PWSCF v.6.3MaX starts on 28Mar2019 at 17: 5:30
2+
Program PWSCF v.6.3MaX starts on 21Apr2019 at 23:12:22
33

44
This program is part of the open-source Quantum ESPRESSO suite
55
for quantum simulation of materials; please cite
@@ -82,7 +82,7 @@ Warning: card / ignored
8282

8383

8484
PseudoPot. # 1 for H read from file:
85-
/home/fnattino/Programs/quantumespresso/q-e-qe-6.3-confine/Environ/tests/../..//pseudo/H.pbe-rrkjus.UPF
85+
/home/fnattino/Programs/quantumespresso/q-e-qe-6.3-develop/Environ/tests/../..//pseudo/H.pbe-rrkjus.UPF
8686
MD5 check sum: 2d52a7f45632fd764c17cc6affed14c8
8787
Pseudo is Ultrasoft, Zval = 1.0
8888
Generated by new atomic code, or converted to UPF format
@@ -122,7 +122,7 @@ Warning: card / ignored
122122
negative rho (up, down): 1.692E-03 0.000E+00
123123
Starting wfcs are 1 randomized atomic wfcs
124124

125-
total cpu time spent up to now is 1.7 secs
125+
total cpu time spent up to now is 1.8 secs
126126

127127
Self-consistent Calculation
128128

@@ -134,7 +134,7 @@ Warning: card / ignored
134134

135135
add environment contribution to local potential
136136

137-
total cpu time spent up to now is 2.5 secs
137+
total cpu time spent up to now is 2.6 secs
138138

139139
total energy = -1.00011793 Ry
140140
Harris-Foulkes estimate = -1.06684449 Ry
@@ -150,7 +150,7 @@ Warning: card / ignored
150150

151151
add environment contribution to local potential
152152

153-
total cpu time spent up to now is 3.1 secs
153+
total cpu time spent up to now is 3.3 secs
154154

155155
total energy = -0.64515862 Ry
156156
Harris-Foulkes estimate = -0.87910549 Ry
@@ -166,7 +166,7 @@ Warning: card / ignored
166166

167167
add environment contribution to local potential
168168

169-
total cpu time spent up to now is 3.8 secs
169+
total cpu time spent up to now is 3.9 secs
170170

171171
total energy = -0.79886941 Ry
172172
Harris-Foulkes estimate = -0.87651292 Ry
@@ -182,7 +182,7 @@ Warning: card / ignored
182182

183183
add environment contribution to local potential
184184

185-
total cpu time spent up to now is 4.5 secs
185+
total cpu time spent up to now is 4.6 secs
186186

187187
total energy = -0.77973432 Ry
188188
Harris-Foulkes estimate = -0.87349986 Ry
@@ -198,7 +198,7 @@ Warning: card / ignored
198198

199199
add environment contribution to local potential
200200

201-
total cpu time spent up to now is 5.1 secs
201+
total cpu time spent up to now is 5.3 secs
202202

203203
total energy = -0.75661151 Ry
204204
Harris-Foulkes estimate = -0.87182144 Ry
@@ -214,7 +214,7 @@ Warning: card / ignored
214214

215215
add environment contribution to local potential
216216

217-
total cpu time spent up to now is 5.8 secs
217+
total cpu time spent up to now is 6.0 secs
218218

219219
total energy = -0.75826596 Ry
220220
Harris-Foulkes estimate = -0.87183174 Ry
@@ -230,7 +230,7 @@ Warning: card / ignored
230230

231231
add environment contribution to local potential
232232

233-
total cpu time spent up to now is 6.5 secs
233+
total cpu time spent up to now is 6.7 secs
234234

235235
total energy = -0.75934187 Ry
236236
Harris-Foulkes estimate = -0.87182991 Ry
@@ -244,7 +244,7 @@ Warning: card / ignored
244244

245245
negative rho (up, down): 6.530E-07 0.000E+00
246246

247-
total cpu time spent up to now is 7.1 secs
247+
total cpu time spent up to now is 7.3 secs
248248

249249
End of self-consistent calculation
250250

@@ -277,25 +277,25 @@ Warning: card / ignored
277277

278278
Writing output data file pwscf.save/
279279

280-
init_run : 1.41s CPU 1.56s WALL ( 1 calls)
281-
electrons : 5.12s CPU 5.39s WALL ( 1 calls)
282-
forces : 0.30s CPU 0.34s WALL ( 1 calls)
280+
init_run : 1.52s CPU 1.68s WALL ( 1 calls)
281+
electrons : 5.11s CPU 5.47s WALL ( 1 calls)
282+
forces : 0.31s CPU 0.35s WALL ( 1 calls)
283283

284284
Called by init_run:
285285
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
286-
potinit : 0.63s CPU 0.71s WALL ( 1 calls)
287-
hinit0 : 0.62s CPU 0.67s WALL ( 1 calls)
286+
potinit : 0.71s CPU 0.79s WALL ( 1 calls)
287+
hinit0 : 0.64s CPU 0.69s WALL ( 1 calls)
288288

289289
Called by electrons:
290-
c_bands : 0.52s CPU 0.52s WALL ( 8 calls)
291-
sum_band : 0.48s CPU 0.48s WALL ( 8 calls)
292-
v_of_rho : 3.42s CPU 3.72s WALL ( 9 calls)
293-
newd : 0.28s CPU 0.29s WALL ( 9 calls)
294-
mix_rho : 0.46s CPU 0.46s WALL ( 8 calls)
290+
c_bands : 0.52s CPU 0.51s WALL ( 8 calls)
291+
sum_band : 0.48s CPU 0.49s WALL ( 8 calls)
292+
v_of_rho : 3.48s CPU 3.86s WALL ( 9 calls)
293+
newd : 0.30s CPU 0.30s WALL ( 9 calls)
294+
mix_rho : 0.46s CPU 0.47s WALL ( 8 calls)
295295

296296
Called by c_bands:
297-
init_us_2 : 0.01s CPU 0.01s WALL ( 17 calls)
298-
rcgdiagg : 0.39s CPU 0.39s WALL ( 8 calls)
297+
init_us_2 : 0.03s CPU 0.01s WALL ( 17 calls)
298+
rcgdiagg : 0.38s CPU 0.39s WALL ( 8 calls)
299299
wfcrot : 0.14s CPU 0.14s WALL ( 8 calls)
300300

301301
Called by sum_band:
@@ -308,27 +308,27 @@ Warning: card / ignored
308308
rdiaghg : 0.00s CPU 0.00s WALL ( 8 calls)
309309

310310
Called by h_psi:
311-
h_psi:pot : 0.52s CPU 0.52s WALL ( 31 calls)
311+
h_psi:pot : 0.51s CPU 0.51s WALL ( 31 calls)
312312
h_psi:calbec : 0.00s CPU 0.00s WALL ( 31 calls)
313-
vloc_psi : 0.52s CPU 0.51s WALL ( 31 calls)
313+
vloc_psi : 0.51s CPU 0.51s WALL ( 31 calls)
314314
add_vuspsi : 0.00s CPU 0.00s WALL ( 31 calls)
315315
h_1psi : 0.38s CPU 0.38s WALL ( 23 calls)
316316

317317
General routines
318318
calbec : 0.00s CPU 0.00s WALL ( 66 calls)
319-
fft : 1.76s CPU 1.79s WALL ( 101 calls)
320-
ffts : 0.12s CPU 0.11s WALL ( 17 calls)
319+
fft : 1.80s CPU 1.85s WALL ( 101 calls)
320+
ffts : 0.10s CPU 0.11s WALL ( 17 calls)
321321
fftw : 0.51s CPU 0.50s WALL ( 70 calls)
322-
interpolate : 0.27s CPU 0.29s WALL ( 9 calls)
322+
interpolate : 0.28s CPU 0.29s WALL ( 9 calls)
323323

324324
Parallel routines
325325

326326
Environ routines
327327

328-
PWSCF : 6.98s CPU 7.57s WALL
328+
PWSCF : 7.07s CPU 7.66s WALL
329329

330330

331-
This run was terminated on: 17: 5:38 28Mar2019
331+
This run was terminated on: 23:12:30 21Apr2019
332332

333333
=------------------------------------------------------------------------------=
334334
JOB DONE.

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