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Dear Professor Giannozzi, QE developers, and QE users:
Previously, I reported that while the patch file provided by Prof.
Giannozzi works (namely, not all restart MD calculations got the same
sequence of the random numbers), a particular sequence of random numbers
is generated much more frequently than the others: Nearly half of my
restart calculations got that sequence of random numbers. Now I think I
have found out the reason why. By modifying Modules/random_numbers.f90,
in particular, its subroutine "set_random_seed" (lines 74–87), this
problem can be resolved, as described below.
In the subroutine "set_random_seed" , the parameter "iseed" is generated
based on the system time (lines 81–84), as shown below. By calling
"date_and_time", the system time is extracted in terms of eight numbers
(year, month, ..., milliseonds). Four of these numbers are adopted to
generate "iseed", including the time difference with respect to UTC (in
minutes) [itime(4)], and minutes, seconds, and milliseconds
[itime(6–8)]. Among them, I find the inclusion of itime(4)
incomprehensible, as this term is a constant based on the location of
the computer. Remarkably, in the UK, itime(4)= 0, meaning this term has
ZERO effects on "iseed", so why should it be included anyway? By
contrast, in my country Taiwan (GMT+8), itime(4)= 480, which results in
a much larger "iseed" than in the UK, by up to hundreds of times...
CALL date_and_time ( values = itime )
! itime contains: year, month, day, time difference in minutes, hours,
! minutes, seconds and milliseconds.
iseed = ( itime(8) + itime(6) ) * ( itime(7) + itime(4) )
irand = randy ( iseed )
Given the above analysis, I modified this subroutine by replacing
itime(4) with itime(5) (namely, hours), making "iseed" fully
time-dependent. With this modification, all my test calculations
(from_scratch and all the restart rounds) got different sequences of
random numbers. If this modification is correct, perhaps it can be
included in the next release of Quantum Espresso (7.3)?
Thank you for your suggestions and advice.
Best regards,
Han Hsu
On Sat, Aug 12, 2023 at 1:25 AM Han Hsu (徐翰) <han...@ncu.edu.tw
<mailto:han...@ncu.edu.tw>> wrote:
Dear Professor Giannozzi
Thank you very much for the patch file. It works!! Now, the random
numbers generated in all rounds of calculations (including
from_scratch and all the restart calculations) are not always
repetitive.
After more tests, however, I noticed that some "random numbers" are
generated much much more frequently than the others. Not
surprisingly, this occurs in both 'andersen' and 'svr' thermostats.
What surprises me is that this occurs on different machines at
different institutes as well. I therefore believe this should be
reported, as further described below.
Again, all the test runs were performed using a 8-atom cell of fcc
Si, with dt = 20, tempw = 600. Each run lasts for 12000 steps,
divided into a from_scratch (steps 1–1000) and 11 restart
calculations (steps 1001–2000, 2001–3000, ..., 11001–12000). Both
'andersen' and 'svr' are tested (nraise = 100). A few representative
results obtained on two different machines are shown below (JobID on
these two machines are very different). In order to print out the
random numbers, additional WRITE statements are added to the patched
dynamics_module.f90 file.
(1) svr (random numbers R1, R2, ..., R_Nf are generated in each step)
In run_4323, same sequence of random numbers were generated in
rounds 2, 4, 6, 8, 10, and 12. In run_6632321 (on a different
machine), same sequence of random numbers were generated in rounds
3, 5, 6, 7, 8, and 12. Furthermore, all these 12 rounds on two
different machines got the same sequence of random numbers...
===========
run_4323
===========
In pwscf.md.1.out, ...
Entering Dynamics: iteration = 1
rr**2 = R1**2 = 0.5153
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 26.0457
Entering Dynamics: iteration = 2
rr**2 = R1**2 = 0.0411
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 14.9090
Entering Dynamics: iteration = 3
rr**2 = R1**2 = 0.2940
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.9707
Entering Dynamics: iteration = 4
rr**2 = R1**2 = 1.0311
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.6863
Entering Dynamics: iteration = 5
rr**2 = R1**2 = 0.0971
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 8.4677
Entering Dynamics: iteration = 6
rr**2 = R1**2 = 0.1053
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.8005
Entering Dynamics: iteration = 7
rr**2 = R1**2 = 1.3552
In pwscf.md.2.out, ...
Entering Dynamics: iteration = 1001
rr**2 = R1**2 = 1.4715
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
Entering Dynamics: iteration = 1002
rr**2 = R1**2 = 1.1178
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
Entering Dynamics: iteration = 1003
rr**2 = R1**2 = 1.3458
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
Entering Dynamics: iteration = 1004
rr**2 = R1**2 = 0.6379
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
Entering Dynamics: iteration = 1005
rr**2 = R1**2 = 0.0146
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
Entering Dynamics: iteration = 1006
rr**2 = R1**2 = 2.2273
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
Entering Dynamics: iteration = 1007
rr**2 = R1**2 = 0.0441
In pwscf.md.3.out, ...
Entering Dynamics: iteration = 2001
rr**2 = R1**2 = 0.0243
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.0970
Entering Dynamics: iteration = 2002
rr**2 = R1**2 = 0.8330
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.2563
Entering Dynamics: iteration = 2003
rr**2 = R1**2 = 1.2013
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.2091
Entering Dynamics: iteration = 2004
rr**2 = R1**2 = 2.0586
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 8.7939
Entering Dynamics: iteration = 2005
rr**2 = R1**2 = 0.1827
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.2563
Entering Dynamics: iteration = 2006
rr**2 = R1**2 = 0.0228
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 12.6388
Entering Dynamics: iteration = 2007
rr**2 = R1**2 = 2.0902
In pwscf.md.4.out, ...
Entering Dynamics: iteration = 3001
rr**2 = R1**2 = 1.4715
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
Entering Dynamics: iteration = 3002
rr**2 = R1**2 = 1.1178
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
Entering Dynamics: iteration = 3003
rr**2 = R1**2 = 1.3458
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
Entering Dynamics: iteration = 3004
rr**2 = R1**2 = 0.6379
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
Entering Dynamics: iteration = 3005
rr**2 = R1**2 = 0.0146
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
Entering Dynamics: iteration = 3006
rr**2 = R1**2 = 2.2273
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
Entering Dynamics: iteration = 3007
rr**2 = R1**2 = 0.0441
In pwscf.md.5.out, ...
Entering Dynamics: iteration = 4001
rr**2 = R1**2 = 0.2530
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 32.6780
Entering Dynamics: iteration = 4002
rr**2 = R1**2 = 1.3396
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.7820
Entering Dynamics: iteration = 4003
rr**2 = R1**2 = 1.5373
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.2314
Entering Dynamics: iteration = 4004
rr**2 = R1**2 = 0.1242
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.5036
Entering Dynamics: iteration = 4005
rr**2 = R1**2 = 3.9032
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 29.7656
Entering Dynamics: iteration = 4006
rr**2 = R1**2 = 0.2589
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 34.8099
Entering Dynamics: iteration = 4007
rr**2 = R1**2 = 0.7697
In pwscf.md.6.out, ...
Entering Dynamics: iteration = 5001
rr**2 = R1**2 = 1.4715
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
Entering Dynamics: iteration = 5002
rr**2 = R1**2 = 1.1178
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
Entering Dynamics: iteration = 5003
rr**2 = R1**2 = 1.3458
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
Entering Dynamics: iteration = 5004
rr**2 = R1**2 = 0.6379
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
Entering Dynamics: iteration = 5005
rr**2 = R1**2 = 0.0146
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
Entering Dynamics: iteration = 5006
rr**2 = R1**2 = 2.2273
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
Entering Dynamics: iteration = 5007
rr**2 = R1**2 = 0.0441
In pwscf.md.7.out, ...
Entering Dynamics: iteration = 6001
rr**2 = R1**2 = 2.6903
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 37.9392
Entering Dynamics: iteration = 6002
rr**2 = R1**2 = 0.0692
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 28.5578
Entering Dynamics: iteration = 6003
rr**2 = R1**2 = 2.1152
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 27.7485
Entering Dynamics: iteration = 6004
rr**2 = R1**2 = 0.9331
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 14.8966
Entering Dynamics: iteration = 6005
rr**2 = R1**2 = 2.9484
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 21.5477
Entering Dynamics: iteration = 6006
rr**2 = R1**2 = 3.1608
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.2826
Entering Dynamics: iteration = 6007
rr**2 = R1**2 = 1.1782
In pwscf.md.8.out, ...
Entering Dynamics: iteration = 7001
rr**2 = R1**2 = 1.4715
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
Entering Dynamics: iteration = 7002
rr**2 = R1**2 = 1.1178
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
Entering Dynamics: iteration = 7003
rr**2 = R1**2 = 1.3458
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
Entering Dynamics: iteration = 7004
rr**2 = R1**2 = 0.6379
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
Entering Dynamics: iteration = 7005
rr**2 = R1**2 = 0.0146
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
Entering Dynamics: iteration = 7006
rr**2 = R1**2 = 2.2273
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
Entering Dynamics: iteration = 7007
rr**2 = R1**2 = 0.0441
In pwscf.md.9.out, ...
Entering Dynamics: iteration = 8001
rr**2 = R1**2 = 0.3924
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 13.3758
Entering Dynamics: iteration = 8002
rr**2 = R1**2 = 0.0280
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.0291
Entering Dynamics: iteration = 8003
rr**2 = R1**2 = 0.4009
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 9.2801
Entering Dynamics: iteration = 8004
rr**2 = R1**2 = 7.4547
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 12.8219
Entering Dynamics: iteration = 8005
rr**2 = R1**2 = 0.1901
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.8295
Entering Dynamics: iteration = 8006
rr**2 = R1**2 = 3.9323
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 7.4508
Entering Dynamics: iteration = 8007
rr**2 = R1**2 = 0.5293
In pwscf.md.10.out, ...
Entering Dynamics: iteration = 9001
rr**2 = R1**2 = 1.4715
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
Entering Dynamics: iteration = 9002
rr**2 = R1**2 = 1.1178
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
Entering Dynamics: iteration = 9003
rr**2 = R1**2 = 1.3458
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
Entering Dynamics: iteration = 9004
rr**2 = R1**2 = 0.6379
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
Entering Dynamics: iteration = 9005
rr**2 = R1**2 = 0.0146
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
Entering Dynamics: iteration = 9006
rr**2 = R1**2 = 2.2273
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
Entering Dynamics: iteration = 9007
rr**2 = R1**2 = 0.0441
In pwscf.md.11.out, ...
Entering Dynamics: iteration = 10001
rr**2 = R1**2 = 0.3791
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.5365
Entering Dynamics: iteration = 10002
rr**2 = R1**2 = 0.0077
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 29.3416
Entering Dynamics: iteration = 10003
rr**2 = R1**2 = 0.6284
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 32.4019
Entering Dynamics: iteration = 10004
rr**2 = R1**2 = 0.4572
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.9506
Entering Dynamics: iteration = 10005
rr**2 = R1**2 = 4.8563
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.8781
Entering Dynamics: iteration = 10006
rr**2 = R1**2 = 5.3850
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.7095
Entering Dynamics: iteration = 10007
rr**2 = R1**2 = 2.0461
In pwscf.md.12.out, ...
Entering Dynamics: iteration = 11001
rr**2 = R1**2 = 1.4715
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
Entering Dynamics: iteration = 11002
rr**2 = R1**2 = 1.1178
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
Entering Dynamics: iteration = 11003
rr**2 = R1**2 = 1.3458
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
Entering Dynamics: iteration = 11004
rr**2 = R1**2 = 0.6379
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
Entering Dynamics: iteration = 11005
rr**2 = R1**2 = 0.0146
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
Entering Dynamics: iteration = 11006
rr**2 = R1**2 = 2.2273
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
Entering Dynamics: iteration = 11007
rr**2 = R1**2 = 0.0441
===========
run_6632321
===========
In pwscf.md.1.out, ...
Entering Dynamics: iteration = 1
rr**2 = R1**2 = 0.0002
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.0931
Entering Dynamics: iteration = 2
rr**2 = R1**2 = 0.4551
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.9707
Entering Dynamics: iteration = 3
rr**2 = R1**2 = 0.4066
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.9916
Entering Dynamics: iteration = 4
rr**2 = R1**2 = 0.1343
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.5648
Entering Dynamics: iteration = 5
rr**2 = R1**2 = 0.0178
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.4946
Entering Dynamics: iteration = 6
rr**2 = R1**2 = 0.0675
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.0069
Entering Dynamics: iteration = 7
rr**2 = R1**2 = 0.0900
In pwscf.md.2.out, ...
Entering Dynamics: iteration = 1001
rr**2 = R1**2 = 0.0005
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.2561
Entering Dynamics: iteration = 1002
rr**2 = R1**2 = 5.9788
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 17.5861
Entering Dynamics: iteration = 1003
rr**2 = R1**2 = 6.3549
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 21.5348
Entering Dynamics: iteration = 1004
rr**2 = R1**2 = 0.2456
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 21.4447
Entering Dynamics: iteration = 1005
rr**2 = R1**2 = 3.4239
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.1115
Entering Dynamics: iteration = 1006
rr**2 = R1**2 = 7.3649
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 27.9920
Entering Dynamics: iteration = 1007
rr**2 = R1**2 = 0.0014
In pwscf.md.3.out, ...
Entering Dynamics: iteration = 2001
rr**2 = R1**2 = 1.4715
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
Entering Dynamics: iteration = 2002
rr**2 = R1**2 = 1.1178
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
Entering Dynamics: iteration = 2003
rr**2 = R1**2 = 1.3458
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
Entering Dynamics: iteration = 2004
rr**2 = R1**2 = 0.6379
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
Entering Dynamics: iteration = 2005
rr**2 = R1**2 = 0.0146
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
Entering Dynamics: iteration = 2006
rr**2 = R1**2 = 2.2273
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
Entering Dynamics: iteration = 2007
rr**2 = R1**2 = 0.0441
In pwscf.md.4.out, ...
Entering Dynamics: iteration = 3001
rr**2 = R1**2 = 5.4303
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.3932
Entering Dynamics: iteration = 3002
rr**2 = R1**2 = 1.8734
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 13.0914
Entering Dynamics: iteration = 3003
rr**2 = R1**2 = 2.5076
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.2020
Entering Dynamics: iteration = 3004
rr**2 = R1**2 = 0.1433
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.0210
Entering Dynamics: iteration = 3005
rr**2 = R1**2 = 0.0064
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.3024
Entering Dynamics: iteration = 3006
rr**2 = R1**2 = 0.0149
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.2369
Entering Dynamics: iteration = 3007
rr**2 = R1**2 = 0.0167
In pwscf.md.5.out, ...
Entering Dynamics: iteration = 4001
rr**2 = R1**2 = 1.4715
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
Entering Dynamics: iteration = 4002
rr**2 = R1**2 = 1.1178
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
Entering Dynamics: iteration = 4003
rr**2 = R1**2 = 1.3458
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
Entering Dynamics: iteration = 4004
rr**2 = R1**2 = 0.6379
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
Entering Dynamics: iteration = 4005
rr**2 = R1**2 = 0.0146
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
Entering Dynamics: iteration = 4006
rr**2 = R1**2 = 2.2273
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
Entering Dynamics: iteration = 4007
rr**2 = R1**2 = 0.0441
In pwscf.md.6.out, ...
Entering Dynamics: iteration = 5001
rr**2 = R1**2 = 1.4715
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
Entering Dynamics: iteration = 5002
rr**2 = R1**2 = 1.1178
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
Entering Dynamics: iteration = 5003
rr**2 = R1**2 = 1.3458
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
Entering Dynamics: iteration = 5004
rr**2 = R1**2 = 0.6379
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
Entering Dynamics: iteration = 5005
rr**2 = R1**2 = 0.0146
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
Entering Dynamics: iteration = 5006
rr**2 = R1**2 = 2.2273
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
Entering Dynamics: iteration = 5007
rr**2 = R1**2 = 0.0441
In pwscf.md.7.out, ...
Entering Dynamics: iteration = 6001
rr**2 = R1**2 = 1.4715
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
Entering Dynamics: iteration = 6002
rr**2 = R1**2 = 1.1178
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
Entering Dynamics: iteration = 6003
rr**2 = R1**2 = 1.3458
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
Entering Dynamics: iteration = 6004
rr**2 = R1**2 = 0.6379
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
Entering Dynamics: iteration = 6005
rr**2 = R1**2 = 0.0146
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
Entering Dynamics: iteration = 6006
rr**2 = R1**2 = 2.2273
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
Entering Dynamics: iteration = 6007
rr**2 = R1**2 = 0.0441
In pwscf.md.8.out, ...
Entering Dynamics: iteration = 7001
rr**2 = R1**2 = 1.4715
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
Entering Dynamics: iteration = 7002
rr**2 = R1**2 = 1.1178
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
Entering Dynamics: iteration = 7003
rr**2 = R1**2 = 1.3458
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
Entering Dynamics: iteration = 7004
rr**2 = R1**2 = 0.6379
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
Entering Dynamics: iteration = 7005
rr**2 = R1**2 = 0.0146
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
Entering Dynamics: iteration = 7006
rr**2 = R1**2 = 2.2273
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
Entering Dynamics: iteration = 7007
rr**2 = R1**2 = 0.0441
In pwscf.md.9.out, ...
Entering Dynamics: iteration = 8001
rr**2 = R1**2 = 0.4205
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 14.5080
Entering Dynamics: iteration = 8002
rr**2 = R1**2 = 0.3050
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.6254
Entering Dynamics: iteration = 8003
rr**2 = R1**2 = 0.0240
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 30.3102
Entering Dynamics: iteration = 8004
rr**2 = R1**2 = 0.3059
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 27.2656
Entering Dynamics: iteration = 8005
rr**2 = R1**2 = 1.3938
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 25.6995
Entering Dynamics: iteration = 8006
rr**2 = R1**2 = 0.1644
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.0694
Entering Dynamics: iteration = 8007
rr**2 = R1**2 = 0.9569
In pwscf.md.10.out, ...
Entering Dynamics: iteration = 9001
rr**2 = R1**2 = 0.0004
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.3357
Entering Dynamics: iteration = 9002
rr**2 = R1**2 = 0.6318
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 29.0240
Entering Dynamics: iteration = 9003
rr**2 = R1**2 = 1.6068
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.8952
Entering Dynamics: iteration = 9004
rr**2 = R1**2 = 8.1291
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.1966
Entering Dynamics: iteration = 9005
rr**2 = R1**2 = 0.3745
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 17.5602
Entering Dynamics: iteration = 9006
rr**2 = R1**2 = 0.2051
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 9.9412
Entering Dynamics: iteration = 9007
rr**2 = R1**2 = 0.6497
In pwscf.md.11.out, ...
Entering Dynamics: iteration = 10001
rr**2 = R1**2 = 0.2037
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 12.8909
Entering Dynamics: iteration = 10002
rr**2 = R1**2 = 1.7910
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 25.1091
Entering Dynamics: iteration = 10003
rr**2 = R1**2 = 0.0001
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.1760
Entering Dynamics: iteration = 10004
rr**2 = R1**2 = 1.5191
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 28.9042
Entering Dynamics: iteration = 10005
rr**2 = R1**2 = 0.1570
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.3407
Entering Dynamics: iteration = 10006
rr**2 = R1**2 = 1.5338
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 22.1876
Entering Dynamics: iteration = 10007
rr**2 = R1**2 = 0.8845
In pwscf.md.12.out, ...
Entering Dynamics: iteration = 11001
rr**2 = R1**2 = 1.4715
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
Entering Dynamics: iteration = 11002
rr**2 = R1**2 = 1.1178
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
Entering Dynamics: iteration = 11003
rr**2 = R1**2 = 1.3458
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
Entering Dynamics: iteration = 11004
rr**2 = R1**2 = 0.6379
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
Entering Dynamics: iteration = 11005
rr**2 = R1**2 = 0.0146
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
Entering Dynamics: iteration = 11006
rr**2 = R1**2 = 2.2273
sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
Entering Dynamics: iteration = 11007
rr**2 = R1**2 = 0.0441
(2) andersen (atoms are randomly selected in each step)
In run_4347, rounds 2, 5, 7, 8, 9, 11, and 12, atoms were randomly
selected in the same manner. In run_6632450 (on a different
machine), rounds 2, 4, 5, 6, 7, 8, 10, and 11, atoms were randomly
selected in the same manner. Furthermore, in all these 15 rounds on
two different machines, atoms were randomly selected in the same
manner...
===========
run_4347
===========
In pwscf.md.1.out, ...
Entering Dynamics: iteration = 1
Atom # 2 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 2
Entering Dynamics: iteration = 3
Entering Dynamics: iteration = 4
Entering Dynamics: iteration = 5
Entering Dynamics: iteration = 6
Entering Dynamics: iteration = 7
Entering Dynamics: iteration = 8
Entering Dynamics: iteration = 9
Entering Dynamics: iteration = 10
Entering Dynamics: iteration = 11
Entering Dynamics: iteration = 12
Entering Dynamics: iteration = 13
Entering Dynamics: iteration = 14
Entering Dynamics: iteration = 15
Entering Dynamics: iteration = 16
Entering Dynamics: iteration = 17
Entering Dynamics: iteration = 18
In pwscf.md.2.out, ...
Entering Dynamics: iteration = 1001
Entering Dynamics: iteration = 1002
Entering Dynamics: iteration = 1003
Entering Dynamics: iteration = 1004
Entering Dynamics: iteration = 1005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 1006
Entering Dynamics: iteration = 1007
Entering Dynamics: iteration = 1008
Entering Dynamics: iteration = 1009
Entering Dynamics: iteration = 1010
Entering Dynamics: iteration = 1011
Entering Dynamics: iteration = 1012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 1013
Entering Dynamics: iteration = 1014
Entering Dynamics: iteration = 1015
Entering Dynamics: iteration = 1016
In pwscf.md.3.out, ...
Entering Dynamics: iteration = 2001
Entering Dynamics: iteration = 2002
Entering Dynamics: iteration = 2003
Entering Dynamics: iteration = 2004
Entering Dynamics: iteration = 2005
Entering Dynamics: iteration = 2006
Entering Dynamics: iteration = 2007
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 2008
Entering Dynamics: iteration = 2009
Entering Dynamics: iteration = 2010
Entering Dynamics: iteration = 2011
Atom # 1 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 2012
Entering Dynamics: iteration = 2013
Entering Dynamics: iteration = 2014
Entering Dynamics: iteration = 2015
Entering Dynamics: iteration = 2016
In pwscf.md.4.out, ...
Entering Dynamics: iteration = 3001
Entering Dynamics: iteration = 3002
Entering Dynamics: iteration = 3003
Entering Dynamics: iteration = 3004
Entering Dynamics: iteration = 3005
Entering Dynamics: iteration = 3006
Entering Dynamics: iteration = 3007
Entering Dynamics: iteration = 3008
Entering Dynamics: iteration = 3009
Entering Dynamics: iteration = 3010
Entering Dynamics: iteration = 3011
Atom # 5 is randomly selected
Atom # 7 is randomly selected
Andersen thermostat: 2 collisions
Entering Dynamics: iteration = 3012
Entering Dynamics: iteration = 3013
Atom # 1 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 3014
Atom # 4 is randomly selected
In pwscf.md.5.out, ...
Entering Dynamics: iteration = 4001
Entering Dynamics: iteration = 4002
Entering Dynamics: iteration = 4003
Entering Dynamics: iteration = 4004
Entering Dynamics: iteration = 4005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 4006
Entering Dynamics: iteration = 4007
Entering Dynamics: iteration = 4008
Entering Dynamics: iteration = 4009
Entering Dynamics: iteration = 4010
Entering Dynamics: iteration = 4011
Entering Dynamics: iteration = 4012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 4013
Entering Dynamics: iteration = 4014
Entering Dynamics: iteration = 4015
Entering Dynamics: iteration = 4016
In pwscf.md.6.out, ...
Entering Dynamics: iteration = 5001
Entering Dynamics: iteration = 5002
Entering Dynamics: iteration = 5003
Entering Dynamics: iteration = 5004
Atom # 4 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 5005
Entering Dynamics: iteration = 5006
Entering Dynamics: iteration = 5007
Atom # 2 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 5008
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 5009
Entering Dynamics: iteration = 5010
Entering Dynamics: iteration = 5011
Entering Dynamics: iteration = 5012
Entering Dynamics: iteration = 5013
Entering Dynamics: iteration = 5014
In pwscf.md.7.out, ...
Entering Dynamics: iteration = 6001
Entering Dynamics: iteration = 6002
Entering Dynamics: iteration = 6003
Entering Dynamics: iteration = 6004
Entering Dynamics: iteration = 6005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 6006
Entering Dynamics: iteration = 6007
Entering Dynamics: iteration = 6008
Entering Dynamics: iteration = 6009
Entering Dynamics: iteration = 6010
Entering Dynamics: iteration = 6011
Entering Dynamics: iteration = 6012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 6013
Entering Dynamics: iteration = 6014
Entering Dynamics: iteration = 6015
Entering Dynamics: iteration = 6016
In pwscf.md.8.out, ...
Entering Dynamics: iteration = 7001
Entering Dynamics: iteration = 7002
Entering Dynamics: iteration = 7003
Entering Dynamics: iteration = 7004
Entering Dynamics: iteration = 7005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 7006
Entering Dynamics: iteration = 7007
Entering Dynamics: iteration = 7008
Entering Dynamics: iteration = 7009
Entering Dynamics: iteration = 7010
Entering Dynamics: iteration = 7011
Entering Dynamics: iteration = 7012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 7013
Entering Dynamics: iteration = 7014
Entering Dynamics: iteration = 7015
Entering Dynamics: iteration = 7016
In pwscf.md.9.out, ...
Entering Dynamics: iteration = 8001
Entering Dynamics: iteration = 8002
Entering Dynamics: iteration = 8003
Entering Dynamics: iteration = 8004
Entering Dynamics: iteration = 8005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 8006
Entering Dynamics: iteration = 8007
Entering Dynamics: iteration = 8008
Entering Dynamics: iteration = 8009
Entering Dynamics: iteration = 8010
Entering Dynamics: iteration = 8011
Entering Dynamics: iteration = 8012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 8013
Entering Dynamics: iteration = 8014
Entering Dynamics: iteration = 8015
Entering Dynamics: iteration = 8016
In pwscf.md.10.out, ...
Entering Dynamics: iteration = 9001
Entering Dynamics: iteration = 9002
Entering Dynamics: iteration = 9003
Entering Dynamics: iteration = 9004
Entering Dynamics: iteration = 9005
Entering Dynamics: iteration = 9006
Entering Dynamics: iteration = 9007
Entering Dynamics: iteration = 9008
Entering Dynamics: iteration = 9009
Entering Dynamics: iteration = 9010
Entering Dynamics: iteration = 9011
Entering Dynamics: iteration = 9012
Entering Dynamics: iteration = 9013
Entering Dynamics: iteration = 9014
Atom # 3 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 9015
Atom # 3 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 9016
In pwscf.md.11.out, ...
Entering Dynamics: iteration = 10001
Entering Dynamics: iteration = 10002
Entering Dynamics: iteration = 10003
Entering Dynamics: iteration = 10004
Entering Dynamics: iteration = 10005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 10006
Entering Dynamics: iteration = 10007
Entering Dynamics: iteration = 10008
Entering Dynamics: iteration = 10009
Entering Dynamics: iteration = 10010
Entering Dynamics: iteration = 10011
Entering Dynamics: iteration = 10012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 10013
Entering Dynamics: iteration = 10014
Entering Dynamics: iteration = 10015
Entering Dynamics: iteration = 10016
In pwscf.md.12.out, ...
Entering Dynamics: iteration = 11001
Entering Dynamics: iteration = 11002
Entering Dynamics: iteration = 11003
Entering Dynamics: iteration = 11004
Entering Dynamics: iteration = 11005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 11006
Entering Dynamics: iteration = 11007
Entering Dynamics: iteration = 11008
Entering Dynamics: iteration = 11009
Entering Dynamics: iteration = 11010
Entering Dynamics: iteration = 11011
Entering Dynamics: iteration = 11012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 11013
Entering Dynamics: iteration = 11014
Entering Dynamics: iteration = 11015
Entering Dynamics: iteration = 11016
===========
run_6632450
===========
In pwscf.md.1.out, ...
Entering Dynamics: iteration = 1
Atom # 2 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 2
Entering Dynamics: iteration = 3
Entering Dynamics: iteration = 4
Entering Dynamics: iteration = 5
Entering Dynamics: iteration = 6
Entering Dynamics: iteration = 7
Entering Dynamics: iteration = 8
Entering Dynamics: iteration = 9
Entering Dynamics: iteration = 10
Entering Dynamics: iteration = 11
Entering Dynamics: iteration = 12
Entering Dynamics: iteration = 13
Entering Dynamics: iteration = 14
Entering Dynamics: iteration = 15
Entering Dynamics: iteration = 16
Entering Dynamics: iteration = 17
Entering Dynamics: iteration = 18
In pwscf.md.2.out, ...
Entering Dynamics: iteration = 1001
Entering Dynamics: iteration = 1002
Entering Dynamics: iteration = 1003
Entering Dynamics: iteration = 1004
Entering Dynamics: iteration = 1005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 1006
Entering Dynamics: iteration = 1007
Entering Dynamics: iteration = 1008
Entering Dynamics: iteration = 1009
Entering Dynamics: iteration = 1010
Entering Dynamics: iteration = 1011
Entering Dynamics: iteration = 1012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 1013
Entering Dynamics: iteration = 1014
Entering Dynamics: iteration = 1015
Entering Dynamics: iteration = 1016
In pwscf.md.3.out, ...
Entering Dynamics: iteration = 2001
Entering Dynamics: iteration = 2002
Entering Dynamics: iteration = 2003
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 2004
Entering Dynamics: iteration = 2005
Entering Dynamics: iteration = 2006
Entering Dynamics: iteration = 2007
Entering Dynamics: iteration = 2008
Entering Dynamics: iteration = 2009
Entering Dynamics: iteration = 2010
Entering Dynamics: iteration = 2011
Entering Dynamics: iteration = 2012
Entering Dynamics: iteration = 2013
Entering Dynamics: iteration = 2014
Entering Dynamics: iteration = 2015
Entering Dynamics: iteration = 2016
Entering Dynamics: iteration = 2017
Entering Dynamics: iteration = 2018
In pwscf.md.4.out, ...
Entering Dynamics: iteration = 3001
Entering Dynamics: iteration = 3002
Entering Dynamics: iteration = 3003
Entering Dynamics: iteration = 3004
Entering Dynamics: iteration = 3005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 3006
Entering Dynamics: iteration = 3007
Entering Dynamics: iteration = 3008
Entering Dynamics: iteration = 3009
Entering Dynamics: iteration = 3010
Entering Dynamics: iteration = 3011
Entering Dynamics: iteration = 3012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 3013
Entering Dynamics: iteration = 3014
Entering Dynamics: iteration = 3015
Entering Dynamics: iteration = 3016
In pwscf.md.5.out, ...
Entering Dynamics: iteration = 4001
Entering Dynamics: iteration = 4002
Entering Dynamics: iteration = 4003
Entering Dynamics: iteration = 4004
Entering Dynamics: iteration = 4005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 4006
Entering Dynamics: iteration = 4007
Entering Dynamics: iteration = 4008
Entering Dynamics: iteration = 4009
Entering Dynamics: iteration = 4010
Entering Dynamics: iteration = 4011
Entering Dynamics: iteration = 4012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 4013
Entering Dynamics: iteration = 4014
Entering Dynamics: iteration = 4015
Entering Dynamics: iteration = 4016
In pwscf.md.6.out, ...
Entering Dynamics: iteration = 5001
Entering Dynamics: iteration = 5002
Entering Dynamics: iteration = 5003
Entering Dynamics: iteration = 5004
Entering Dynamics: iteration = 5005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 5006
Entering Dynamics: iteration = 5007
Entering Dynamics: iteration = 5008
Entering Dynamics: iteration = 5009
Entering Dynamics: iteration = 5010
Entering Dynamics: iteration = 5011
Entering Dynamics: iteration = 5012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 5013
Entering Dynamics: iteration = 5014
Entering Dynamics: iteration = 5015
Entering Dynamics: iteration = 5016
In pwscf.md.7.out, ...
Entering Dynamics: iteration = 6001
Entering Dynamics: iteration = 6002
Entering Dynamics: iteration = 6003
Entering Dynamics: iteration = 6004
Entering Dynamics: iteration = 6005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 6006
Entering Dynamics: iteration = 6007
Entering Dynamics: iteration = 6008
Entering Dynamics: iteration = 6009
Entering Dynamics: iteration = 6010
Entering Dynamics: iteration = 6011
Entering Dynamics: iteration = 6012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 6013
Entering Dynamics: iteration = 6014
Entering Dynamics: iteration = 6015
Entering Dynamics: iteration = 6016
In pwscf.md.8.out, ...
Entering Dynamics: iteration = 7001
Entering Dynamics: iteration = 7002
Entering Dynamics: iteration = 7003
Entering Dynamics: iteration = 7004
Entering Dynamics: iteration = 7005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 7006
Entering Dynamics: iteration = 7007
Entering Dynamics: iteration = 7008
Entering Dynamics: iteration = 7009
Entering Dynamics: iteration = 7010
Entering Dynamics: iteration = 7011
Entering Dynamics: iteration = 7012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 7013
Entering Dynamics: iteration = 7014
Entering Dynamics: iteration = 7015
Entering Dynamics: iteration = 7016
In pwscf.md.9.out, ...
Entering Dynamics: iteration = 8001
Entering Dynamics: iteration = 8002
Entering Dynamics: iteration = 8003
Entering Dynamics: iteration = 8004
Entering Dynamics: iteration = 8005
Entering Dynamics: iteration = 8006
Entering Dynamics: iteration = 8007
Entering Dynamics: iteration = 8008
Entering Dynamics: iteration = 8009
Entering Dynamics: iteration = 8010
Entering Dynamics: iteration = 8011
Entering Dynamics: iteration = 8012
Entering Dynamics: iteration = 8013
Entering Dynamics: iteration = 8014
Entering Dynamics: iteration = 8015
Entering Dynamics: iteration = 8016
Entering Dynamics: iteration = 8017
Entering Dynamics: iteration = 8018
Entering Dynamics: iteration = 8019
Entering Dynamics: iteration = 8020
In pwscf.md.10.out, ...
Entering Dynamics: iteration = 9001
Entering Dynamics: iteration = 9002
Entering Dynamics: iteration = 9003
Entering Dynamics: iteration = 9004
Entering Dynamics: iteration = 9005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 9006
Entering Dynamics: iteration = 9007
Entering Dynamics: iteration = 9008
Entering Dynamics: iteration = 9009
Entering Dynamics: iteration = 9010
Entering Dynamics: iteration = 9011
Entering Dynamics: iteration = 9012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 9013
Entering Dynamics: iteration = 9014
Entering Dynamics: iteration = 9015
Entering Dynamics: iteration = 9016
In pwscf.md.11.out, ...
Entering Dynamics: iteration = 10001
Entering Dynamics: iteration = 10002
Entering Dynamics: iteration = 10003
Entering Dynamics: iteration = 10004
Entering Dynamics: iteration = 10005
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 10006
Entering Dynamics: iteration = 10007
Entering Dynamics: iteration = 10008
Entering Dynamics: iteration = 10009
Entering Dynamics: iteration = 10010
Entering Dynamics: iteration = 10011
Entering Dynamics: iteration = 10012
Atom # 6 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 10013
Entering Dynamics: iteration = 10014
Entering Dynamics: iteration = 10015
Entering Dynamics: iteration = 10016
In pwscf.md.12.out, ...
Entering Dynamics: iteration = 11001
Entering Dynamics: iteration = 11002
Entering Dynamics: iteration = 11003
Entering Dynamics: iteration = 11004
Entering Dynamics: iteration = 11005
Entering Dynamics: iteration = 11006
Entering Dynamics: iteration = 11007
Entering Dynamics: iteration = 11008
Entering Dynamics: iteration = 11009
Entering Dynamics: iteration = 11010
Entering Dynamics: iteration = 11011
Entering Dynamics: iteration = 11012
Entering Dynamics: iteration = 11013
Atom # 3 is randomly selected
Andersen thermostat: 1 collisions
Entering Dynamics: iteration = 11014
Entering Dynamics: iteration = 11015
Entering Dynamics: iteration = 11016
Entering Dynamics: iteration = 11017
Entering Dynamics: iteration = 11018
Again, thank you very much for the patch file. I hope this report
could provide some useful information for QE development.
Best regards,
Han Hsu
On Thu, Aug 10, 2023 at 9:48 PM Paolo Giannozzi
<paolo.gianno...@uniud.it <mailto:paolo.gianno...@uniud.it>> wrote:
Thank you for reporting this. Could you please try the attached
patch
and report if it fixes your problem?
Paolo
On 8/10/23 12:36, Han Hsu (徐翰) wrote:
>
> You don't often get email from han...@ncu.edu.tw
<mailto:han...@ncu.edu.tw>. Learn why this is
> important <https://aka.ms/LearnAboutSenderIdentification
<https://aka.ms/LearnAboutSenderIdentification>>
>
>
> Dear QE developers and users,
>
> I've been performing Born-Oppenheimer molecular dynamics (BOMD)
> calculations for hcp Fe at high-PT conditions using Quantum
Espresso
> (pw.x, calculation= 'md'). For the thermostats, I am testing
stochastic
> velocity rescaling (svr) and Andersen, as they are the only
ones (in QE)
> that generate canonical ensembles. For these two thermostats,
random
> numbers are generated in each time step. I find, however,
that in
> restart calculations (restart_mode= 'restart'), the random
numbers are
> not generated properly. In each restart calculation, the same
sequence
> of random numbers are generated, as shown in detail in the
next few
> paragraphs. Consequently, the calculation results (e.g pressure,
> temperature) exhibit a periodic behavior, with a period same
as the
> length of each restart calculation. My question is: Can we
avoid this
> problem by properly setting the random seed in restart
calculations? If
> so, how to do that? (For restart_mode= 'from_scratch', such a
problem
> does not occur, as also shown in the next few paragraphs).
>
> Note: To print out the random numbers generated in each time
step, a few
> more lines (write statements) have to be added to the file
> PW/src/dynamics_module.f90. Also, to obtain lots of data
within a short
> time, I use fcc Si (8-atom cells) to run extensive tests. For
these
> tests, each run consists of 12000 time steps divided into 12
rounds of
> calculations: A from_scratch round (steps 1–1000) followed by
11 restart
> rounds (steps 1001–2000, 2001–3000, ..., 11001–12000).
>
> For the 'svr' thermostat, random numbers (R1, R2,..., R_Nf) from
> gaussian distribution are generated in teach time step. In the
> from_scratch calculation (steps 1–1000), the random numbers
generated in
> steps 1–4 are are as below:
>
> Entering Dynamics: iteration = 1
> rr**2 = R1**2 = 2.2273
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
> Entering Dynamics: iteration = 2
> rr**2 = R1**2 = 0.0441
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 17.0921
> Entering Dynamics: iteration = 3
> rr**2 = R1**2 = 0.6032
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.4800
> Entering Dynamics: iteration = 4
> rr**2 = R1**2 = 1.2989
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 13.2204
>
> Next, in the restart calculation for steps 1001–2000, the
random numbers
> generated in steps 1001–1004 are are as below:
>
> Entering Dynamics: iteration = 1001
> rr**2 = R1**2 = 0.0008
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.0810
> Entering Dynamics: iteration = 1002
> rr**2 = R1**2 = 0.8306
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.9568
> Entering Dynamics: iteration = 1003
> rr**2 = R1**2 = 1.0171
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 14.5561
> Entering Dynamics: iteration = 1004
> rr**2 = R1**2 = 0.0605
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 28.3579
>
> Next, in the restart calculation for steps 2001–3000, the
random numbers
> generated in steps 2001–2004 are are as below:
>
> Entering Dynamics: iteration = 2001
> rr**2 = R1**2 = 0.0008
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.0810
> Entering Dynamics: iteration = 2002
> rr**2 = R1**2 = 0.8306
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.9568
> Entering Dynamics: iteration = 2003
> rr**2 = R1**2 = 1.0171
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 14.5561
> Entering Dynamics: iteration = 2004
> rr**2 = R1**2 = 0.0605
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 28.3579
>
> Next, in the restart calculation for steps 3001–4000, the
random numbers
> generated in steps 3001–3004 are are as below:
>
> Entering Dynamics: iteration = 3001
> rr**2 = R1**2 = 0.0008
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.0810
> Entering Dynamics: iteration = 3002
> rr**2 = R1**2 = 0.8306
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.9568
> Entering Dynamics: iteration = 3003
> rr**2 = R1**2 = 1.0171
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 14.5561
> Entering Dynamics: iteration = 3004
> rr**2 = R1**2 = 0.0605
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 28.3579
>
> Clearly, the same sequence of random numbers are generated in
all
> restart rounds (steps 1001–2000, 2001–3000, 3001–4000, ...,
etc.), while
> the from_scratch round (steps 1–1000) is an exception. I am thus
> wondering how to properly generate/seed the random numbers in
restart
> calculations?
>
> A few more remarks:
> (1) I have done this test on different facilities at different
> institutes. The same pattern persists.
> (2) For Andersen thermostat, the same pattern persists: In
the restart
> calculations, at the same respective time steps (e.g. steps
1001, 2001,
> 3001, ...), the same atoms are "randomly" chosen to interact
with the
> heat bath.
>
> Finally, my understanding is that in Quantum Espresso,
generation and
> seed of random numbers are controlled by
Modules/random_numbers.f90 and
> a subroutine set_random_seed(). To properly set the random
seed in
> restart calculations, perhaps the subroutine
set_random_seed() should be
> called somewhere? (Probably not in dynamics_module.f90, as we
do not
> want to reseed the random number in every time step...)
>
> Any suggestions and advice are appreciated. Thank you very
much for the
> help!!
>
>
> Best regards,
>
>
> Han Hsu
> Department of Physics
> National Central University (Taiwan)
>
> --
> ===============================
> Han Hsu (徐翰)
> Associate Professor
> Department of Physics
> National Central University
> Taoyuan 32001, Taiwan
> Email: han...@ncu.edu.tw <mailto:han...@ncu.edu.tw>
<mailto:han...@ncu.edu.tw <mailto:han...@ncu.edu.tw>>
> Web: sites.google.com/site/hanhsuphys
<http://sites.google.com/site/hanhsuphys>
> <https://sites.google.com/site/hanhsuphys/
<https://sites.google.com/site/hanhsuphys/>>
> Tel: +886-3-422-7151 ext 65303
> Fax: +886-3-425-1175
> ===============================
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
--
=========================
Han Hsu (徐翰)
NCU Physics, Taoyuan, Taiwan
+886-3-422-7151 ext 65303
=========================
--
=========================
Han Hsu (徐翰)
NCU Physics, Taoyuan, Taiwan
+886-3-422-7151 ext 65303
=========================
