<div dir="ltr">Dear Professor Giannozzi,<div><br></div><div>Thank you very much for the update. I am glad that my suggestion helps. I look forward to the next release.</div><div><br></div><div>Best wishes,</div><div><br></div><div>Han</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Aug 25, 2023 at 8:58 PM Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Thank you for noticing again a problem. It will be fixed in next release:<br>
<a href="https://gitlab.com/QEF/q-e/-/merge_requests/2137" rel="noreferrer" target="_blank">https://gitlab.com/QEF/q-e/-/merge_requests/2137</a><br>
Paolo<br>
<br>
On 8/14/23 19:24, Han Hsu (徐翰) wrote:<br>
> <br>
> You don't often get email from <a href="mailto:hanhsu@ncu.edu.tw" target="_blank">hanhsu@ncu.edu.tw</a>. Learn why this is <br>
> important <<a href="https://aka.ms/LearnAboutSenderIdentification" rel="noreferrer" target="_blank">https://aka.ms/LearnAboutSenderIdentification</a>><br>
> <br>
> <br>
> Dear Professor Giannozzi, QE developers, and QE users:<br>
> <br>
> Previously, I reported that while the patch file provided by Prof. <br>
> Giannozzi works (namely, not all restart MD calculations got the same <br>
> sequence of the random numbers), a particular sequence of random numbers <br>
> is generated much more frequently than the others: Nearly half of my <br>
> restart calculations got that sequence of random numbers. Now I think I <br>
> have found out the reason why. By modifying Modules/random_numbers.f90, <br>
> in particular, its subroutine "set_random_seed" (lines 74–87), this <br>
> problem can be resolved, as described below.<br>
> <br>
> In the subroutine "set_random_seed" , the parameter "iseed" is generated <br>
> based on the system time (lines 81–84), as shown below. By calling <br>
> "date_and_time", the system time is extracted in terms of eight numbers <br>
> (year, month, ..., milliseonds). Four of these numbers are adopted to <br>
> generate "iseed", including the time difference with respect to UTC (in <br>
> minutes) [itime(4)], and minutes, seconds, and milliseconds <br>
> [itime(6–8)]. Among them, I find the inclusion of itime(4) <br>
> incomprehensible, as this term is a constant based on the location of <br>
> the computer. Remarkably, in the UK, itime(4)= 0, meaning this term has <br>
> ZERO effects on "iseed", so why should it be included anyway? By <br>
> contrast, in my country Taiwan (GMT+8), itime(4)= 480, which results in <br>
> a much larger "iseed" than in the UK, by up to hundreds of times...<br>
> <br>
> CALL date_and_time ( values = itime )<br>
> ! itime contains: year, month, day, time difference in minutes, hours,<br>
> ! minutes, seconds and milliseconds.<br>
> iseed = ( itime(8) + itime(6) ) * ( itime(7) + itime(4) )<br>
> irand = randy ( iseed )<br>
> <br>
> Given the above analysis, I modified this subroutine by replacing <br>
> itime(4) with itime(5) (namely, hours), making "iseed" fully <br>
> time-dependent. With this modification, all my test calculations <br>
> (from_scratch and all the restart rounds) got different sequences of <br>
> random numbers. If this modification is correct, perhaps it can be <br>
> included in the next release of Quantum Espresso (7.3)?<br>
> <br>
> Thank you for your suggestions and advice.<br>
> <br>
> Best regards,<br>
> <br>
> Han Hsu<br>
> <br>
> On Sat, Aug 12, 2023 at 1:25 AM Han Hsu (徐翰) <<a href="mailto:hanhsu@ncu.edu.tw" target="_blank">hanhsu@ncu.edu.tw</a> <br>
> <mailto:<a href="mailto:hanhsu@ncu.edu.tw" target="_blank">hanhsu@ncu.edu.tw</a>>> wrote:<br>
> <br>
> Dear Professor Giannozzi<br>
> <br>
> Thank you very much for the patch file. It works!! Now, the random<br>
> numbers generated in all rounds of calculations (including<br>
> from_scratch and all the restart calculations) are not always<br>
> repetitive.<br>
> <br>
> After more tests, however, I noticed that some "random numbers" are<br>
> generated much much more frequently than the others. Not<br>
> surprisingly, this occurs in both 'andersen' and 'svr' thermostats.<br>
> What surprises me is that this occurs on different machines at<br>
> different institutes as well. I therefore believe this should be<br>
> reported, as further described below.<br>
> <br>
> Again, all the test runs were performed using a 8-atom cell of fcc<br>
> Si, with dt = 20, tempw = 600. Each run lasts for 12000 steps,<br>
> divided into a from_scratch (steps 1–1000) and 11 restart<br>
> calculations (steps 1001–2000, 2001–3000, ..., 11001–12000). Both<br>
> 'andersen' and 'svr' are tested (nraise = 100). A few representative<br>
> results obtained on two different machines are shown below (JobID on<br>
> these two machines are very different). In order to print out the<br>
> random numbers, additional WRITE statements are added to the patched<br>
> dynamics_module.f90 file.<br>
> <br>
> <br>
> (1) svr (random numbers R1, R2, ..., R_Nf are generated in each step)<br>
> <br>
> In run_4323, same sequence of random numbers were generated in<br>
> rounds 2, 4, 6, 8, 10, and 12. In run_6632321 (on a different<br>
> machine), same sequence of random numbers were generated in rounds<br>
> 3, 5, 6, 7, 8, and 12. Furthermore, all these 12 rounds on two<br>
> different machines got the same sequence of random numbers...<br>
> <br>
> ===========<br>
> run_4323<br>
> ===========<br>
> In pwscf.md.1.out, ...<br>
> Entering Dynamics: iteration = 1<br>
> rr**2 = R1**2 = 0.5153<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 26.0457<br>
> Entering Dynamics: iteration = 2<br>
> rr**2 = R1**2 = 0.0411<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 14.9090<br>
> Entering Dynamics: iteration = 3<br>
> rr**2 = R1**2 = 0.2940<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.9707<br>
> Entering Dynamics: iteration = 4<br>
> rr**2 = R1**2 = 1.0311<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.6863<br>
> Entering Dynamics: iteration = 5<br>
> rr**2 = R1**2 = 0.0971<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 8.4677<br>
> Entering Dynamics: iteration = 6<br>
> rr**2 = R1**2 = 0.1053<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.8005<br>
> Entering Dynamics: iteration = 7<br>
> rr**2 = R1**2 = 1.3552<br>
> In pwscf.md.2.out, ...<br>
> Entering Dynamics: iteration = 1001<br>
> rr**2 = R1**2 = 1.4715<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598<br>
> Entering Dynamics: iteration = 1002<br>
> rr**2 = R1**2 = 1.1178<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385<br>
> Entering Dynamics: iteration = 1003<br>
> rr**2 = R1**2 = 1.3458<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245<br>
> Entering Dynamics: iteration = 1004<br>
> rr**2 = R1**2 = 0.6379<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133<br>
> Entering Dynamics: iteration = 1005<br>
> rr**2 = R1**2 = 0.0146<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063<br>
> Entering Dynamics: iteration = 1006<br>
> rr**2 = R1**2 = 2.2273<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447<br>
> Entering Dynamics: iteration = 1007<br>
> rr**2 = R1**2 = 0.0441<br>
> In pwscf.md.3.out, ...<br>
> Entering Dynamics: iteration = 2001<br>
> rr**2 = R1**2 = 0.0243<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.0970<br>
> Entering Dynamics: iteration = 2002<br>
> rr**2 = R1**2 = 0.8330<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.2563<br>
> Entering Dynamics: iteration = 2003<br>
> rr**2 = R1**2 = 1.2013<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.2091<br>
> Entering Dynamics: iteration = 2004<br>
> rr**2 = R1**2 = 2.0586<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 8.7939<br>
> Entering Dynamics: iteration = 2005<br>
> rr**2 = R1**2 = 0.1827<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.2563<br>
> Entering Dynamics: iteration = 2006<br>
> rr**2 = R1**2 = 0.0228<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 12.6388<br>
> Entering Dynamics: iteration = 2007<br>
> rr**2 = R1**2 = 2.0902<br>
> In pwscf.md.4.out, ...<br>
> Entering Dynamics: iteration = 3001<br>
> rr**2 = R1**2 = 1.4715<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598<br>
> Entering Dynamics: iteration = 3002<br>
> rr**2 = R1**2 = 1.1178<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385<br>
> Entering Dynamics: iteration = 3003<br>
> rr**2 = R1**2 = 1.3458<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245<br>
> Entering Dynamics: iteration = 3004<br>
> rr**2 = R1**2 = 0.6379<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133<br>
> Entering Dynamics: iteration = 3005<br>
> rr**2 = R1**2 = 0.0146<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063<br>
> Entering Dynamics: iteration = 3006<br>
> rr**2 = R1**2 = 2.2273<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447<br>
> Entering Dynamics: iteration = 3007<br>
> rr**2 = R1**2 = 0.0441<br>
> In pwscf.md.5.out, ...<br>
> Entering Dynamics: iteration = 4001<br>
> rr**2 = R1**2 = 0.2530<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 32.6780<br>
> Entering Dynamics: iteration = 4002<br>
> rr**2 = R1**2 = 1.3396<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.7820<br>
> Entering Dynamics: iteration = 4003<br>
> rr**2 = R1**2 = 1.5373<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.2314<br>
> Entering Dynamics: iteration = 4004<br>
> rr**2 = R1**2 = 0.1242<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.5036<br>
> Entering Dynamics: iteration = 4005<br>
> rr**2 = R1**2 = 3.9032<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 29.7656<br>
> Entering Dynamics: iteration = 4006<br>
> rr**2 = R1**2 = 0.2589<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 34.8099<br>
> Entering Dynamics: iteration = 4007<br>
> rr**2 = R1**2 = 0.7697<br>
> In pwscf.md.6.out, ...<br>
> Entering Dynamics: iteration = 5001<br>
> rr**2 = R1**2 = 1.4715<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598<br>
> Entering Dynamics: iteration = 5002<br>
> rr**2 = R1**2 = 1.1178<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385<br>
> Entering Dynamics: iteration = 5003<br>
> rr**2 = R1**2 = 1.3458<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245<br>
> Entering Dynamics: iteration = 5004<br>
> rr**2 = R1**2 = 0.6379<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133<br>
> Entering Dynamics: iteration = 5005<br>
> rr**2 = R1**2 = 0.0146<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063<br>
> Entering Dynamics: iteration = 5006<br>
> rr**2 = R1**2 = 2.2273<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447<br>
> Entering Dynamics: iteration = 5007<br>
> rr**2 = R1**2 = 0.0441<br>
> In pwscf.md.7.out, ...<br>
> Entering Dynamics: iteration = 6001<br>
> rr**2 = R1**2 = 2.6903<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 37.9392<br>
> Entering Dynamics: iteration = 6002<br>
> rr**2 = R1**2 = 0.0692<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 28.5578<br>
> Entering Dynamics: iteration = 6003<br>
> rr**2 = R1**2 = 2.1152<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 27.7485<br>
> Entering Dynamics: iteration = 6004<br>
> rr**2 = R1**2 = 0.9331<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 14.8966<br>
> Entering Dynamics: iteration = 6005<br>
> rr**2 = R1**2 = 2.9484<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 21.5477<br>
> Entering Dynamics: iteration = 6006<br>
> rr**2 = R1**2 = 3.1608<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.2826<br>
> Entering Dynamics: iteration = 6007<br>
> rr**2 = R1**2 = 1.1782<br>
> In pwscf.md.8.out, ...<br>
> Entering Dynamics: iteration = 7001<br>
> rr**2 = R1**2 = 1.4715<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598<br>
> Entering Dynamics: iteration = 7002<br>
> rr**2 = R1**2 = 1.1178<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385<br>
> Entering Dynamics: iteration = 7003<br>
> rr**2 = R1**2 = 1.3458<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245<br>
> Entering Dynamics: iteration = 7004<br>
> rr**2 = R1**2 = 0.6379<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133<br>
> Entering Dynamics: iteration = 7005<br>
> rr**2 = R1**2 = 0.0146<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063<br>
> Entering Dynamics: iteration = 7006<br>
> rr**2 = R1**2 = 2.2273<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447<br>
> Entering Dynamics: iteration = 7007<br>
> rr**2 = R1**2 = 0.0441<br>
> In pwscf.md.9.out, ...<br>
> Entering Dynamics: iteration = 8001<br>
> rr**2 = R1**2 = 0.3924<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 13.3758<br>
> Entering Dynamics: iteration = 8002<br>
> rr**2 = R1**2 = 0.0280<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.0291<br>
> Entering Dynamics: iteration = 8003<br>
> rr**2 = R1**2 = 0.4009<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 9.2801<br>
> Entering Dynamics: iteration = 8004<br>
> rr**2 = R1**2 = 7.4547<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 12.8219<br>
> Entering Dynamics: iteration = 8005<br>
> rr**2 = R1**2 = 0.1901<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.8295<br>
> Entering Dynamics: iteration = 8006<br>
> rr**2 = R1**2 = 3.9323<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 7.4508<br>
> Entering Dynamics: iteration = 8007<br>
> rr**2 = R1**2 = 0.5293<br>
> In pwscf.md.10.out, ...<br>
> Entering Dynamics: iteration = 9001<br>
> rr**2 = R1**2 = 1.4715<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598<br>
> Entering Dynamics: iteration = 9002<br>
> rr**2 = R1**2 = 1.1178<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385<br>
> Entering Dynamics: iteration = 9003<br>
> rr**2 = R1**2 = 1.3458<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245<br>
> Entering Dynamics: iteration = 9004<br>
> rr**2 = R1**2 = 0.6379<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133<br>
> Entering Dynamics: iteration = 9005<br>
> rr**2 = R1**2 = 0.0146<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063<br>
> Entering Dynamics: iteration = 9006<br>
> rr**2 = R1**2 = 2.2273<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447<br>
> Entering Dynamics: iteration = 9007<br>
> rr**2 = R1**2 = 0.0441<br>
> In pwscf.md.11.out, ...<br>
> Entering Dynamics: iteration = 10001<br>
> rr**2 = R1**2 = 0.3791<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.5365<br>
> Entering Dynamics: iteration = 10002<br>
> rr**2 = R1**2 = 0.0077<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 29.3416<br>
> Entering Dynamics: iteration = 10003<br>
> rr**2 = R1**2 = 0.6284<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 32.4019<br>
> Entering Dynamics: iteration = 10004<br>
> rr**2 = R1**2 = 0.4572<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.9506<br>
> Entering Dynamics: iteration = 10005<br>
> rr**2 = R1**2 = 4.8563<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.8781<br>
> Entering Dynamics: iteration = 10006<br>
> rr**2 = R1**2 = 5.3850<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.7095<br>
> Entering Dynamics: iteration = 10007<br>
> rr**2 = R1**2 = 2.0461<br>
> In pwscf.md.12.out, ...<br>
> Entering Dynamics: iteration = 11001<br>
> rr**2 = R1**2 = 1.4715<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598<br>
> Entering Dynamics: iteration = 11002<br>
> rr**2 = R1**2 = 1.1178<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385<br>
> Entering Dynamics: iteration = 11003<br>
> rr**2 = R1**2 = 1.3458<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245<br>
> Entering Dynamics: iteration = 11004<br>
> rr**2 = R1**2 = 0.6379<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133<br>
> Entering Dynamics: iteration = 11005<br>
> rr**2 = R1**2 = 0.0146<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063<br>
> Entering Dynamics: iteration = 11006<br>
> rr**2 = R1**2 = 2.2273<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447<br>
> Entering Dynamics: iteration = 11007<br>
> rr**2 = R1**2 = 0.0441<br>
> <br>
> ===========<br>
> run_6632321<br>
> ===========<br>
> In pwscf.md.1.out, ...<br>
> Entering Dynamics: iteration = 1<br>
> rr**2 = R1**2 = 0.0002<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.0931<br>
> Entering Dynamics: iteration = 2<br>
> rr**2 = R1**2 = 0.4551<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.9707<br>
> Entering Dynamics: iteration = 3<br>
> rr**2 = R1**2 = 0.4066<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.9916<br>
> Entering Dynamics: iteration = 4<br>
> rr**2 = R1**2 = 0.1343<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.5648<br>
> Entering Dynamics: iteration = 5<br>
> rr**2 = R1**2 = 0.0178<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.4946<br>
> Entering Dynamics: iteration = 6<br>
> rr**2 = R1**2 = 0.0675<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.0069<br>
> Entering Dynamics: iteration = 7<br>
> rr**2 = R1**2 = 0.0900<br>
> In pwscf.md.2.out, ...<br>
> Entering Dynamics: iteration = 1001<br>
> rr**2 = R1**2 = 0.0005<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.2561<br>
> Entering Dynamics: iteration = 1002<br>
> rr**2 = R1**2 = 5.9788<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 17.5861<br>
> Entering Dynamics: iteration = 1003<br>
> rr**2 = R1**2 = 6.3549<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 21.5348<br>
> Entering Dynamics: iteration = 1004<br>
> rr**2 = R1**2 = 0.2456<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 21.4447<br>
> Entering Dynamics: iteration = 1005<br>
> rr**2 = R1**2 = 3.4239<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.1115<br>
> Entering Dynamics: iteration = 1006<br>
> rr**2 = R1**2 = 7.3649<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 27.9920<br>
> Entering Dynamics: iteration = 1007<br>
> rr**2 = R1**2 = 0.0014<br>
> In pwscf.md.3.out, ...<br>
> Entering Dynamics: iteration = 2001<br>
> rr**2 = R1**2 = 1.4715<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598<br>
> Entering Dynamics: iteration = 2002<br>
> rr**2 = R1**2 = 1.1178<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385<br>
> Entering Dynamics: iteration = 2003<br>
> rr**2 = R1**2 = 1.3458<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245<br>
> Entering Dynamics: iteration = 2004<br>
> rr**2 = R1**2 = 0.6379<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133<br>
> Entering Dynamics: iteration = 2005<br>
> rr**2 = R1**2 = 0.0146<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063<br>
> Entering Dynamics: iteration = 2006<br>
> rr**2 = R1**2 = 2.2273<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447<br>
> Entering Dynamics: iteration = 2007<br>
> rr**2 = R1**2 = 0.0441<br>
> In pwscf.md.4.out, ...<br>
> Entering Dynamics: iteration = 3001<br>
> rr**2 = R1**2 = 5.4303<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.3932<br>
> Entering Dynamics: iteration = 3002<br>
> rr**2 = R1**2 = 1.8734<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 13.0914<br>
> Entering Dynamics: iteration = 3003<br>
> rr**2 = R1**2 = 2.5076<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.2020<br>
> Entering Dynamics: iteration = 3004<br>
> rr**2 = R1**2 = 0.1433<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.0210<br>
> Entering Dynamics: iteration = 3005<br>
> rr**2 = R1**2 = 0.0064<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.3024<br>
> Entering Dynamics: iteration = 3006<br>
> rr**2 = R1**2 = 0.0149<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.2369<br>
> Entering Dynamics: iteration = 3007<br>
> rr**2 = R1**2 = 0.0167<br>
> In pwscf.md.5.out, ...<br>
> Entering Dynamics: iteration = 4001<br>
> rr**2 = R1**2 = 1.4715<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598<br>
> Entering Dynamics: iteration = 4002<br>
> rr**2 = R1**2 = 1.1178<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385<br>
> Entering Dynamics: iteration = 4003<br>
> rr**2 = R1**2 = 1.3458<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245<br>
> Entering Dynamics: iteration = 4004<br>
> rr**2 = R1**2 = 0.6379<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133<br>
> Entering Dynamics: iteration = 4005<br>
> rr**2 = R1**2 = 0.0146<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063<br>
> Entering Dynamics: iteration = 4006<br>
> rr**2 = R1**2 = 2.2273<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447<br>
> Entering Dynamics: iteration = 4007<br>
> rr**2 = R1**2 = 0.0441<br>
> In pwscf.md.6.out, ...<br>
> Entering Dynamics: iteration = 5001<br>
> rr**2 = R1**2 = 1.4715<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598<br>
> Entering Dynamics: iteration = 5002<br>
> rr**2 = R1**2 = 1.1178<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385<br>
> Entering Dynamics: iteration = 5003<br>
> rr**2 = R1**2 = 1.3458<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245<br>
> Entering Dynamics: iteration = 5004<br>
> rr**2 = R1**2 = 0.6379<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133<br>
> Entering Dynamics: iteration = 5005<br>
> rr**2 = R1**2 = 0.0146<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063<br>
> Entering Dynamics: iteration = 5006<br>
> rr**2 = R1**2 = 2.2273<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447<br>
> Entering Dynamics: iteration = 5007<br>
> rr**2 = R1**2 = 0.0441<br>
> In pwscf.md.7.out, ...<br>
> Entering Dynamics: iteration = 6001<br>
> rr**2 = R1**2 = 1.4715<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598<br>
> Entering Dynamics: iteration = 6002<br>
> rr**2 = R1**2 = 1.1178<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385<br>
> Entering Dynamics: iteration = 6003<br>
> rr**2 = R1**2 = 1.3458<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245<br>
> Entering Dynamics: iteration = 6004<br>
> rr**2 = R1**2 = 0.6379<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133<br>
> Entering Dynamics: iteration = 6005<br>
> rr**2 = R1**2 = 0.0146<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063<br>
> Entering Dynamics: iteration = 6006<br>
> rr**2 = R1**2 = 2.2273<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447<br>
> Entering Dynamics: iteration = 6007<br>
> rr**2 = R1**2 = 0.0441<br>
> In pwscf.md.8.out, ...<br>
> Entering Dynamics: iteration = 7001<br>
> rr**2 = R1**2 = 1.4715<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598<br>
> Entering Dynamics: iteration = 7002<br>
> rr**2 = R1**2 = 1.1178<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385<br>
> Entering Dynamics: iteration = 7003<br>
> rr**2 = R1**2 = 1.3458<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245<br>
> Entering Dynamics: iteration = 7004<br>
> rr**2 = R1**2 = 0.6379<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133<br>
> Entering Dynamics: iteration = 7005<br>
> rr**2 = R1**2 = 0.0146<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063<br>
> Entering Dynamics: iteration = 7006<br>
> rr**2 = R1**2 = 2.2273<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447<br>
> Entering Dynamics: iteration = 7007<br>
> rr**2 = R1**2 = 0.0441<br>
> In pwscf.md.9.out, ...<br>
> Entering Dynamics: iteration = 8001<br>
> rr**2 = R1**2 = 0.4205<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 14.5080<br>
> Entering Dynamics: iteration = 8002<br>
> rr**2 = R1**2 = 0.3050<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.6254<br>
> Entering Dynamics: iteration = 8003<br>
> rr**2 = R1**2 = 0.0240<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 30.3102<br>
> Entering Dynamics: iteration = 8004<br>
> rr**2 = R1**2 = 0.3059<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 27.2656<br>
> Entering Dynamics: iteration = 8005<br>
> rr**2 = R1**2 = 1.3938<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 25.6995<br>
> Entering Dynamics: iteration = 8006<br>
> rr**2 = R1**2 = 0.1644<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.0694<br>
> Entering Dynamics: iteration = 8007<br>
> rr**2 = R1**2 = 0.9569<br>
> In pwscf.md.10.out, ...<br>
> Entering Dynamics: iteration = 9001<br>
> rr**2 = R1**2 = 0.0004<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.3357<br>
> Entering Dynamics: iteration = 9002<br>
> rr**2 = R1**2 = 0.6318<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 29.0240<br>
> Entering Dynamics: iteration = 9003<br>
> rr**2 = R1**2 = 1.6068<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.8952<br>
> Entering Dynamics: iteration = 9004<br>
> rr**2 = R1**2 = 8.1291<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.1966<br>
> Entering Dynamics: iteration = 9005<br>
> rr**2 = R1**2 = 0.3745<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 17.5602<br>
> Entering Dynamics: iteration = 9006<br>
> rr**2 = R1**2 = 0.2051<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 9.9412<br>
> Entering Dynamics: iteration = 9007<br>
> rr**2 = R1**2 = 0.6497<br>
> In pwscf.md.11.out, ...<br>
> Entering Dynamics: iteration = 10001<br>
> rr**2 = R1**2 = 0.2037<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 12.8909<br>
> Entering Dynamics: iteration = 10002<br>
> rr**2 = R1**2 = 1.7910<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 25.1091<br>
> Entering Dynamics: iteration = 10003<br>
> rr**2 = R1**2 = 0.0001<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.1760<br>
> Entering Dynamics: iteration = 10004<br>
> rr**2 = R1**2 = 1.5191<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 28.9042<br>
> Entering Dynamics: iteration = 10005<br>
> rr**2 = R1**2 = 0.1570<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.3407<br>
> Entering Dynamics: iteration = 10006<br>
> rr**2 = R1**2 = 1.5338<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 22.1876<br>
> Entering Dynamics: iteration = 10007<br>
> rr**2 = R1**2 = 0.8845<br>
> In pwscf.md.12.out, ...<br>
> Entering Dynamics: iteration = 11001<br>
> rr**2 = R1**2 = 1.4715<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598<br>
> Entering Dynamics: iteration = 11002<br>
> rr**2 = R1**2 = 1.1178<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385<br>
> Entering Dynamics: iteration = 11003<br>
> rr**2 = R1**2 = 1.3458<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245<br>
> Entering Dynamics: iteration = 11004<br>
> rr**2 = R1**2 = 0.6379<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133<br>
> Entering Dynamics: iteration = 11005<br>
> rr**2 = R1**2 = 0.0146<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063<br>
> Entering Dynamics: iteration = 11006<br>
> rr**2 = R1**2 = 2.2273<br>
> sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447<br>
> Entering Dynamics: iteration = 11007<br>
> rr**2 = R1**2 = 0.0441<br>
> <br>
> <br>
> (2) andersen (atoms are randomly selected in each step)<br>
> <br>
> In run_4347, rounds 2, 5, 7, 8, 9, 11, and 12, atoms were randomly<br>
> selected in the same manner. In run_6632450 (on a different<br>
> machine), rounds 2, 4, 5, 6, 7, 8, 10, and 11, atoms were randomly<br>
> selected in the same manner. Furthermore, in all these 15 rounds on<br>
> two different machines, atoms were randomly selected in the same<br>
> manner...<br>
> <br>
> ===========<br>
> run_4347<br>
> ===========<br>
> In pwscf.md.1.out, ...<br>
> Entering Dynamics: iteration = 1<br>
> Atom # 2 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 2<br>
> Entering Dynamics: iteration = 3<br>
> Entering Dynamics: iteration = 4<br>
> Entering Dynamics: iteration = 5<br>
> Entering Dynamics: iteration = 6<br>
> Entering Dynamics: iteration = 7<br>
> Entering Dynamics: iteration = 8<br>
> Entering Dynamics: iteration = 9<br>
> Entering Dynamics: iteration = 10<br>
> Entering Dynamics: iteration = 11<br>
> Entering Dynamics: iteration = 12<br>
> Entering Dynamics: iteration = 13<br>
> Entering Dynamics: iteration = 14<br>
> Entering Dynamics: iteration = 15<br>
> Entering Dynamics: iteration = 16<br>
> Entering Dynamics: iteration = 17<br>
> Entering Dynamics: iteration = 18<br>
> In pwscf.md.2.out, ...<br>
> Entering Dynamics: iteration = 1001<br>
> Entering Dynamics: iteration = 1002<br>
> Entering Dynamics: iteration = 1003<br>
> Entering Dynamics: iteration = 1004<br>
> Entering Dynamics: iteration = 1005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 1006<br>
> Entering Dynamics: iteration = 1007<br>
> Entering Dynamics: iteration = 1008<br>
> Entering Dynamics: iteration = 1009<br>
> Entering Dynamics: iteration = 1010<br>
> Entering Dynamics: iteration = 1011<br>
> Entering Dynamics: iteration = 1012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 1013<br>
> Entering Dynamics: iteration = 1014<br>
> Entering Dynamics: iteration = 1015<br>
> Entering Dynamics: iteration = 1016<br>
> In pwscf.md.3.out, ...<br>
> Entering Dynamics: iteration = 2001<br>
> Entering Dynamics: iteration = 2002<br>
> Entering Dynamics: iteration = 2003<br>
> Entering Dynamics: iteration = 2004<br>
> Entering Dynamics: iteration = 2005<br>
> Entering Dynamics: iteration = 2006<br>
> Entering Dynamics: iteration = 2007<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 2008<br>
> Entering Dynamics: iteration = 2009<br>
> Entering Dynamics: iteration = 2010<br>
> Entering Dynamics: iteration = 2011<br>
> Atom # 1 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 2012<br>
> Entering Dynamics: iteration = 2013<br>
> Entering Dynamics: iteration = 2014<br>
> Entering Dynamics: iteration = 2015<br>
> Entering Dynamics: iteration = 2016<br>
> In pwscf.md.4.out, ...<br>
> Entering Dynamics: iteration = 3001<br>
> Entering Dynamics: iteration = 3002<br>
> Entering Dynamics: iteration = 3003<br>
> Entering Dynamics: iteration = 3004<br>
> Entering Dynamics: iteration = 3005<br>
> Entering Dynamics: iteration = 3006<br>
> Entering Dynamics: iteration = 3007<br>
> Entering Dynamics: iteration = 3008<br>
> Entering Dynamics: iteration = 3009<br>
> Entering Dynamics: iteration = 3010<br>
> Entering Dynamics: iteration = 3011<br>
> Atom # 5 is randomly selected<br>
> Atom # 7 is randomly selected<br>
> Andersen thermostat: 2 collisions<br>
> Entering Dynamics: iteration = 3012<br>
> Entering Dynamics: iteration = 3013<br>
> Atom # 1 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 3014<br>
> Atom # 4 is randomly selected<br>
> In pwscf.md.5.out, ...<br>
> Entering Dynamics: iteration = 4001<br>
> Entering Dynamics: iteration = 4002<br>
> Entering Dynamics: iteration = 4003<br>
> Entering Dynamics: iteration = 4004<br>
> Entering Dynamics: iteration = 4005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 4006<br>
> Entering Dynamics: iteration = 4007<br>
> Entering Dynamics: iteration = 4008<br>
> Entering Dynamics: iteration = 4009<br>
> Entering Dynamics: iteration = 4010<br>
> Entering Dynamics: iteration = 4011<br>
> Entering Dynamics: iteration = 4012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 4013<br>
> Entering Dynamics: iteration = 4014<br>
> Entering Dynamics: iteration = 4015<br>
> Entering Dynamics: iteration = 4016<br>
> In pwscf.md.6.out, ...<br>
> Entering Dynamics: iteration = 5001<br>
> Entering Dynamics: iteration = 5002<br>
> Entering Dynamics: iteration = 5003<br>
> Entering Dynamics: iteration = 5004<br>
> Atom # 4 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 5005<br>
> Entering Dynamics: iteration = 5006<br>
> Entering Dynamics: iteration = 5007<br>
> Atom # 2 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 5008<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 5009<br>
> Entering Dynamics: iteration = 5010<br>
> Entering Dynamics: iteration = 5011<br>
> Entering Dynamics: iteration = 5012<br>
> Entering Dynamics: iteration = 5013<br>
> Entering Dynamics: iteration = 5014<br>
> In pwscf.md.7.out, ...<br>
> Entering Dynamics: iteration = 6001<br>
> Entering Dynamics: iteration = 6002<br>
> Entering Dynamics: iteration = 6003<br>
> Entering Dynamics: iteration = 6004<br>
> Entering Dynamics: iteration = 6005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 6006<br>
> Entering Dynamics: iteration = 6007<br>
> Entering Dynamics: iteration = 6008<br>
> Entering Dynamics: iteration = 6009<br>
> Entering Dynamics: iteration = 6010<br>
> Entering Dynamics: iteration = 6011<br>
> Entering Dynamics: iteration = 6012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 6013<br>
> Entering Dynamics: iteration = 6014<br>
> Entering Dynamics: iteration = 6015<br>
> Entering Dynamics: iteration = 6016<br>
> In pwscf.md.8.out, ...<br>
> Entering Dynamics: iteration = 7001<br>
> Entering Dynamics: iteration = 7002<br>
> Entering Dynamics: iteration = 7003<br>
> Entering Dynamics: iteration = 7004<br>
> Entering Dynamics: iteration = 7005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 7006<br>
> Entering Dynamics: iteration = 7007<br>
> Entering Dynamics: iteration = 7008<br>
> Entering Dynamics: iteration = 7009<br>
> Entering Dynamics: iteration = 7010<br>
> Entering Dynamics: iteration = 7011<br>
> Entering Dynamics: iteration = 7012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 7013<br>
> Entering Dynamics: iteration = 7014<br>
> Entering Dynamics: iteration = 7015<br>
> Entering Dynamics: iteration = 7016<br>
> In pwscf.md.9.out, ...<br>
> Entering Dynamics: iteration = 8001<br>
> Entering Dynamics: iteration = 8002<br>
> Entering Dynamics: iteration = 8003<br>
> Entering Dynamics: iteration = 8004<br>
> Entering Dynamics: iteration = 8005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 8006<br>
> Entering Dynamics: iteration = 8007<br>
> Entering Dynamics: iteration = 8008<br>
> Entering Dynamics: iteration = 8009<br>
> Entering Dynamics: iteration = 8010<br>
> Entering Dynamics: iteration = 8011<br>
> Entering Dynamics: iteration = 8012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 8013<br>
> Entering Dynamics: iteration = 8014<br>
> Entering Dynamics: iteration = 8015<br>
> Entering Dynamics: iteration = 8016<br>
> In pwscf.md.10.out, ...<br>
> Entering Dynamics: iteration = 9001<br>
> Entering Dynamics: iteration = 9002<br>
> Entering Dynamics: iteration = 9003<br>
> Entering Dynamics: iteration = 9004<br>
> Entering Dynamics: iteration = 9005<br>
> Entering Dynamics: iteration = 9006<br>
> Entering Dynamics: iteration = 9007<br>
> Entering Dynamics: iteration = 9008<br>
> Entering Dynamics: iteration = 9009<br>
> Entering Dynamics: iteration = 9010<br>
> Entering Dynamics: iteration = 9011<br>
> Entering Dynamics: iteration = 9012<br>
> Entering Dynamics: iteration = 9013<br>
> Entering Dynamics: iteration = 9014<br>
> Atom # 3 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 9015<br>
> Atom # 3 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 9016<br>
> In pwscf.md.11.out, ...<br>
> Entering Dynamics: iteration = 10001<br>
> Entering Dynamics: iteration = 10002<br>
> Entering Dynamics: iteration = 10003<br>
> Entering Dynamics: iteration = 10004<br>
> Entering Dynamics: iteration = 10005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 10006<br>
> Entering Dynamics: iteration = 10007<br>
> Entering Dynamics: iteration = 10008<br>
> Entering Dynamics: iteration = 10009<br>
> Entering Dynamics: iteration = 10010<br>
> Entering Dynamics: iteration = 10011<br>
> Entering Dynamics: iteration = 10012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 10013<br>
> Entering Dynamics: iteration = 10014<br>
> Entering Dynamics: iteration = 10015<br>
> Entering Dynamics: iteration = 10016<br>
> In pwscf.md.12.out, ...<br>
> Entering Dynamics: iteration = 11001<br>
> Entering Dynamics: iteration = 11002<br>
> Entering Dynamics: iteration = 11003<br>
> Entering Dynamics: iteration = 11004<br>
> Entering Dynamics: iteration = 11005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 11006<br>
> Entering Dynamics: iteration = 11007<br>
> Entering Dynamics: iteration = 11008<br>
> Entering Dynamics: iteration = 11009<br>
> Entering Dynamics: iteration = 11010<br>
> Entering Dynamics: iteration = 11011<br>
> Entering Dynamics: iteration = 11012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 11013<br>
> Entering Dynamics: iteration = 11014<br>
> Entering Dynamics: iteration = 11015<br>
> Entering Dynamics: iteration = 11016<br>
> <br>
> <br>
> ===========<br>
> run_6632450<br>
> ===========<br>
> In pwscf.md.1.out, ...<br>
> Entering Dynamics: iteration = 1<br>
> Atom # 2 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 2<br>
> Entering Dynamics: iteration = 3<br>
> Entering Dynamics: iteration = 4<br>
> Entering Dynamics: iteration = 5<br>
> Entering Dynamics: iteration = 6<br>
> Entering Dynamics: iteration = 7<br>
> Entering Dynamics: iteration = 8<br>
> Entering Dynamics: iteration = 9<br>
> Entering Dynamics: iteration = 10<br>
> Entering Dynamics: iteration = 11<br>
> Entering Dynamics: iteration = 12<br>
> Entering Dynamics: iteration = 13<br>
> Entering Dynamics: iteration = 14<br>
> Entering Dynamics: iteration = 15<br>
> Entering Dynamics: iteration = 16<br>
> Entering Dynamics: iteration = 17<br>
> Entering Dynamics: iteration = 18<br>
> In pwscf.md.2.out, ...<br>
> Entering Dynamics: iteration = 1001<br>
> Entering Dynamics: iteration = 1002<br>
> Entering Dynamics: iteration = 1003<br>
> Entering Dynamics: iteration = 1004<br>
> Entering Dynamics: iteration = 1005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 1006<br>
> Entering Dynamics: iteration = 1007<br>
> Entering Dynamics: iteration = 1008<br>
> Entering Dynamics: iteration = 1009<br>
> Entering Dynamics: iteration = 1010<br>
> Entering Dynamics: iteration = 1011<br>
> Entering Dynamics: iteration = 1012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 1013<br>
> Entering Dynamics: iteration = 1014<br>
> Entering Dynamics: iteration = 1015<br>
> Entering Dynamics: iteration = 1016<br>
> In pwscf.md.3.out, ...<br>
> Entering Dynamics: iteration = 2001<br>
> Entering Dynamics: iteration = 2002<br>
> Entering Dynamics: iteration = 2003<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 2004<br>
> Entering Dynamics: iteration = 2005<br>
> Entering Dynamics: iteration = 2006<br>
> Entering Dynamics: iteration = 2007<br>
> Entering Dynamics: iteration = 2008<br>
> Entering Dynamics: iteration = 2009<br>
> Entering Dynamics: iteration = 2010<br>
> Entering Dynamics: iteration = 2011<br>
> Entering Dynamics: iteration = 2012<br>
> Entering Dynamics: iteration = 2013<br>
> Entering Dynamics: iteration = 2014<br>
> Entering Dynamics: iteration = 2015<br>
> Entering Dynamics: iteration = 2016<br>
> Entering Dynamics: iteration = 2017<br>
> Entering Dynamics: iteration = 2018<br>
> In pwscf.md.4.out, ...<br>
> Entering Dynamics: iteration = 3001<br>
> Entering Dynamics: iteration = 3002<br>
> Entering Dynamics: iteration = 3003<br>
> Entering Dynamics: iteration = 3004<br>
> Entering Dynamics: iteration = 3005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 3006<br>
> Entering Dynamics: iteration = 3007<br>
> Entering Dynamics: iteration = 3008<br>
> Entering Dynamics: iteration = 3009<br>
> Entering Dynamics: iteration = 3010<br>
> Entering Dynamics: iteration = 3011<br>
> Entering Dynamics: iteration = 3012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 3013<br>
> Entering Dynamics: iteration = 3014<br>
> Entering Dynamics: iteration = 3015<br>
> Entering Dynamics: iteration = 3016<br>
> In pwscf.md.5.out, ...<br>
> Entering Dynamics: iteration = 4001<br>
> Entering Dynamics: iteration = 4002<br>
> Entering Dynamics: iteration = 4003<br>
> Entering Dynamics: iteration = 4004<br>
> Entering Dynamics: iteration = 4005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 4006<br>
> Entering Dynamics: iteration = 4007<br>
> Entering Dynamics: iteration = 4008<br>
> Entering Dynamics: iteration = 4009<br>
> Entering Dynamics: iteration = 4010<br>
> Entering Dynamics: iteration = 4011<br>
> Entering Dynamics: iteration = 4012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 4013<br>
> Entering Dynamics: iteration = 4014<br>
> Entering Dynamics: iteration = 4015<br>
> Entering Dynamics: iteration = 4016<br>
> In pwscf.md.6.out, ...<br>
> Entering Dynamics: iteration = 5001<br>
> Entering Dynamics: iteration = 5002<br>
> Entering Dynamics: iteration = 5003<br>
> Entering Dynamics: iteration = 5004<br>
> Entering Dynamics: iteration = 5005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 5006<br>
> Entering Dynamics: iteration = 5007<br>
> Entering Dynamics: iteration = 5008<br>
> Entering Dynamics: iteration = 5009<br>
> Entering Dynamics: iteration = 5010<br>
> Entering Dynamics: iteration = 5011<br>
> Entering Dynamics: iteration = 5012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 5013<br>
> Entering Dynamics: iteration = 5014<br>
> Entering Dynamics: iteration = 5015<br>
> Entering Dynamics: iteration = 5016<br>
> In pwscf.md.7.out, ...<br>
> Entering Dynamics: iteration = 6001<br>
> Entering Dynamics: iteration = 6002<br>
> Entering Dynamics: iteration = 6003<br>
> Entering Dynamics: iteration = 6004<br>
> Entering Dynamics: iteration = 6005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 6006<br>
> Entering Dynamics: iteration = 6007<br>
> Entering Dynamics: iteration = 6008<br>
> Entering Dynamics: iteration = 6009<br>
> Entering Dynamics: iteration = 6010<br>
> Entering Dynamics: iteration = 6011<br>
> Entering Dynamics: iteration = 6012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 6013<br>
> Entering Dynamics: iteration = 6014<br>
> Entering Dynamics: iteration = 6015<br>
> Entering Dynamics: iteration = 6016<br>
> In pwscf.md.8.out, ...<br>
> Entering Dynamics: iteration = 7001<br>
> Entering Dynamics: iteration = 7002<br>
> Entering Dynamics: iteration = 7003<br>
> Entering Dynamics: iteration = 7004<br>
> Entering Dynamics: iteration = 7005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 7006<br>
> Entering Dynamics: iteration = 7007<br>
> Entering Dynamics: iteration = 7008<br>
> Entering Dynamics: iteration = 7009<br>
> Entering Dynamics: iteration = 7010<br>
> Entering Dynamics: iteration = 7011<br>
> Entering Dynamics: iteration = 7012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 7013<br>
> Entering Dynamics: iteration = 7014<br>
> Entering Dynamics: iteration = 7015<br>
> Entering Dynamics: iteration = 7016<br>
> In pwscf.md.9.out, ...<br>
> Entering Dynamics: iteration = 8001<br>
> Entering Dynamics: iteration = 8002<br>
> Entering Dynamics: iteration = 8003<br>
> Entering Dynamics: iteration = 8004<br>
> Entering Dynamics: iteration = 8005<br>
> Entering Dynamics: iteration = 8006<br>
> Entering Dynamics: iteration = 8007<br>
> Entering Dynamics: iteration = 8008<br>
> Entering Dynamics: iteration = 8009<br>
> Entering Dynamics: iteration = 8010<br>
> Entering Dynamics: iteration = 8011<br>
> Entering Dynamics: iteration = 8012<br>
> Entering Dynamics: iteration = 8013<br>
> Entering Dynamics: iteration = 8014<br>
> Entering Dynamics: iteration = 8015<br>
> Entering Dynamics: iteration = 8016<br>
> Entering Dynamics: iteration = 8017<br>
> Entering Dynamics: iteration = 8018<br>
> Entering Dynamics: iteration = 8019<br>
> Entering Dynamics: iteration = 8020<br>
> In pwscf.md.10.out, ...<br>
> Entering Dynamics: iteration = 9001<br>
> Entering Dynamics: iteration = 9002<br>
> Entering Dynamics: iteration = 9003<br>
> Entering Dynamics: iteration = 9004<br>
> Entering Dynamics: iteration = 9005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 9006<br>
> Entering Dynamics: iteration = 9007<br>
> Entering Dynamics: iteration = 9008<br>
> Entering Dynamics: iteration = 9009<br>
> Entering Dynamics: iteration = 9010<br>
> Entering Dynamics: iteration = 9011<br>
> Entering Dynamics: iteration = 9012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 9013<br>
> Entering Dynamics: iteration = 9014<br>
> Entering Dynamics: iteration = 9015<br>
> Entering Dynamics: iteration = 9016<br>
> In pwscf.md.11.out, ...<br>
> Entering Dynamics: iteration = 10001<br>
> Entering Dynamics: iteration = 10002<br>
> Entering Dynamics: iteration = 10003<br>
> Entering Dynamics: iteration = 10004<br>
> Entering Dynamics: iteration = 10005<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 10006<br>
> Entering Dynamics: iteration = 10007<br>
> Entering Dynamics: iteration = 10008<br>
> Entering Dynamics: iteration = 10009<br>
> Entering Dynamics: iteration = 10010<br>
> Entering Dynamics: iteration = 10011<br>
> Entering Dynamics: iteration = 10012<br>
> Atom # 6 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 10013<br>
> Entering Dynamics: iteration = 10014<br>
> Entering Dynamics: iteration = 10015<br>
> Entering Dynamics: iteration = 10016<br>
> In pwscf.md.12.out, ...<br>
> Entering Dynamics: iteration = 11001<br>
> Entering Dynamics: iteration = 11002<br>
> Entering Dynamics: iteration = 11003<br>
> Entering Dynamics: iteration = 11004<br>
> Entering Dynamics: iteration = 11005<br>
> Entering Dynamics: iteration = 11006<br>
> Entering Dynamics: iteration = 11007<br>
> Entering Dynamics: iteration = 11008<br>
> Entering Dynamics: iteration = 11009<br>
> Entering Dynamics: iteration = 11010<br>
> Entering Dynamics: iteration = 11011<br>
> Entering Dynamics: iteration = 11012<br>
> Entering Dynamics: iteration = 11013<br>
> Atom # 3 is randomly selected<br>
> Andersen thermostat: 1 collisions<br>
> Entering Dynamics: iteration = 11014<br>
> Entering Dynamics: iteration = 11015<br>
> Entering Dynamics: iteration = 11016<br>
> Entering Dynamics: iteration = 11017<br>
> Entering Dynamics: iteration = 11018<br>
> <br>
> <br>
> Again, thank you very much for the patch file. I hope this report<br>
> could provide some useful information for QE development.<br>
> <br>
> Best regards,<br>
> <br>
> Han Hsu<br>
> <br>
> <br>
> On Thu, Aug 10, 2023 at 9:48 PM Paolo Giannozzi<br>
> <<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a> <mailto:<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>>> wrote:<br>
> <br>
> Thank you for reporting this. Could you please try the attached<br>
> patch<br>
> and report if it fixes your problem?<br>
> <br>
> Paolo<br>
> <br>
> On 8/10/23 12:36, Han Hsu (徐翰) wrote:<br>
> ><br>
> > You don't often get email from <a href="mailto:hanhsu@ncu.edu.tw" target="_blank">hanhsu@ncu.edu.tw</a><br>
> <mailto:<a href="mailto:hanhsu@ncu.edu.tw" target="_blank">hanhsu@ncu.edu.tw</a>>. Learn why this is<br>
> > important <<a href="https://aka.ms/LearnAboutSenderIdentification" rel="noreferrer" target="_blank">https://aka.ms/LearnAboutSenderIdentification</a><br>
> <<a href="https://aka.ms/LearnAboutSenderIdentification" rel="noreferrer" target="_blank">https://aka.ms/LearnAboutSenderIdentification</a>>><br>
> ><br>
> ><br>
> > Dear QE developers and users,<br>
> ><br>
> > I've been performing Born-Oppenheimer molecular dynamics (BOMD)<br>
> > calculations for hcp Fe at high-PT conditions using Quantum<br>
> Espresso<br>
> > (pw.x, calculation= 'md'). For the thermostats, I am testing<br>
> stochastic<br>
> > velocity rescaling (svr) and Andersen, as they are the only<br>
> ones (in QE)<br>
> > that generate canonical ensembles. For these two thermostats,<br>
> random<br>
> > numbers are generated in each time step. I find, however,<br>
> that in<br>
> > restart calculations (restart_mode= 'restart'), the random<br>
> numbers are<br>
> > not generated properly. In each restart calculation, the same<br>
> sequence<br>
> > of random numbers are generated, as shown in detail in the<br>
> next few<br>
> > paragraphs. Consequently, the calculation results (e.g pressure,<br>
> > temperature) exhibit a periodic behavior, with a period same<br>
> as the<br>
> > length of each restart calculation. My question is: Can we<br>
> avoid this<br>
> > problem by properly setting the random seed in restart<br>
> calculations? If<br>
> > so, how to do that? (For restart_mode= 'from_scratch', such a<br>
> problem<br>
> > does not occur, as also shown in the next few paragraphs).<br>
> ><br>
> > Note: To print out the random numbers generated in each time<br>
> step, a few<br>
> > more lines (write statements) have to be added to the file<br>
> > PW/src/dynamics_module.f90. Also, to obtain lots of data<br>
> within a short<br>
> > time, I use fcc Si (8-atom cells) to run extensive tests. For<br>
> these<br>
> > tests, each run consists of 12000 time steps divided into 12<br>
> rounds of<br>
> > calculations: A from_scratch round (steps 1–1000) followed by<br>
> 11 restart<br>
> > rounds (steps 1001–2000, 2001–3000, ..., 11001–12000).<br>
> ><br>
> > For the 'svr' thermostat, random numbers (R1, R2,..., R_Nf) from<br>
> > gaussian distribution are generated in teach time step. In the<br>
> > from_scratch calculation (steps 1–1000), the random numbers<br>
> generated in<br>
> > steps 1–4 are are as below:<br>
> ><br>
> > Entering Dynamics: iteration = 1<br>
> > rr**2 = R1**2 = 2.2273<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447<br>
> > Entering Dynamics: iteration = 2<br>
> > rr**2 = R1**2 = 0.0441<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 17.0921<br>
> > Entering Dynamics: iteration = 3<br>
> > rr**2 = R1**2 = 0.6032<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.4800<br>
> > Entering Dynamics: iteration = 4<br>
> > rr**2 = R1**2 = 1.2989<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 13.2204<br>
> ><br>
> > Next, in the restart calculation for steps 1001–2000, the<br>
> random numbers<br>
> > generated in steps 1001–1004 are are as below:<br>
> ><br>
> > Entering Dynamics: iteration = 1001<br>
> > rr**2 = R1**2 = 0.0008<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.0810<br>
> > Entering Dynamics: iteration = 1002<br>
> > rr**2 = R1**2 = 0.8306<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.9568<br>
> > Entering Dynamics: iteration = 1003<br>
> > rr**2 = R1**2 = 1.0171<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 14.5561<br>
> > Entering Dynamics: iteration = 1004<br>
> > rr**2 = R1**2 = 0.0605<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 28.3579<br>
> ><br>
> > Next, in the restart calculation for steps 2001–3000, the<br>
> random numbers<br>
> > generated in steps 2001–2004 are are as below:<br>
> ><br>
> > Entering Dynamics: iteration = 2001<br>
> > rr**2 = R1**2 = 0.0008<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.0810<br>
> > Entering Dynamics: iteration = 2002<br>
> > rr**2 = R1**2 = 0.8306<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.9568<br>
> > Entering Dynamics: iteration = 2003<br>
> > rr**2 = R1**2 = 1.0171<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 14.5561<br>
> > Entering Dynamics: iteration = 2004<br>
> > rr**2 = R1**2 = 0.0605<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 28.3579<br>
> ><br>
> > Next, in the restart calculation for steps 3001–4000, the<br>
> random numbers<br>
> > generated in steps 3001–3004 are are as below:<br>
> ><br>
> > Entering Dynamics: iteration = 3001<br>
> > rr**2 = R1**2 = 0.0008<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.0810<br>
> > Entering Dynamics: iteration = 3002<br>
> > rr**2 = R1**2 = 0.8306<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.9568<br>
> > Entering Dynamics: iteration = 3003<br>
> > rr**2 = R1**2 = 1.0171<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 14.5561<br>
> > Entering Dynamics: iteration = 3004<br>
> > rr**2 = R1**2 = 0.0605<br>
> > sum_of_gaussians2 = R2**2+...+R_Nf**2 = 28.3579<br>
> ><br>
> > Clearly, the same sequence of random numbers are generated in<br>
> all<br>
> > restart rounds (steps 1001–2000, 2001–3000, 3001–4000, ...,<br>
> etc.), while<br>
> > the from_scratch round (steps 1–1000) is an exception. I am thus<br>
> > wondering how to properly generate/seed the random numbers in<br>
> restart<br>
> > calculations?<br>
> ><br>
> > A few more remarks:<br>
> > (1) I have done this test on different facilities at different<br>
> > institutes. The same pattern persists.<br>
> > (2) For Andersen thermostat, the same pattern persists: In<br>
> the restart<br>
> > calculations, at the same respective time steps (e.g. steps<br>
> 1001, 2001,<br>
> > 3001, ...), the same atoms are "randomly" chosen to interact<br>
> with the<br>
> > heat bath.<br>
> ><br>
> > Finally, my understanding is that in Quantum Espresso,<br>
> generation and<br>
> > seed of random numbers are controlled by<br>
> Modules/random_numbers.f90 and<br>
> > a subroutine set_random_seed(). To properly set the random<br>
> seed in<br>
> > restart calculations, perhaps the subroutine<br>
> set_random_seed() should be<br>
> > called somewhere? (Probably not in dynamics_module.f90, as we<br>
> do not<br>
> > want to reseed the random number in every time step...)<br>
> ><br>
> > Any suggestions and advice are appreciated. Thank you very<br>
> much for the<br>
> > help!!<br>
> ><br>
> ><br>
> > Best regards,<br>
> ><br>
> ><br>
> > Han Hsu<br>
> > Department of Physics<br>
> > National Central University (Taiwan)<br>
> ><br>
> > --<br>
> > ===============================<br>
> > Han Hsu (徐翰)<br>
> > Associate Professor<br>
> > Department of Physics<br>
> > National Central University<br>
> > Taoyuan 32001, Taiwan<br>
> > Email: <a href="mailto:hanhsu@ncu.edu.tw" target="_blank">hanhsu@ncu.edu.tw</a> <mailto:<a href="mailto:hanhsu@ncu.edu.tw" target="_blank">hanhsu@ncu.edu.tw</a>><br>
> <mailto:<a href="mailto:hanhsu@ncu.edu.tw" target="_blank">hanhsu@ncu.edu.tw</a> <mailto:<a href="mailto:hanhsu@ncu.edu.tw" target="_blank">hanhsu@ncu.edu.tw</a>>><br>
> > Web: <a href="http://sites.google.com/site/hanhsuphys" rel="noreferrer" target="_blank">sites.google.com/site/hanhsuphys</a><br>
> <<a href="http://sites.google.com/site/hanhsuphys" rel="noreferrer" target="_blank">http://sites.google.com/site/hanhsuphys</a>><br>
> > <<a href="https://sites.google.com/site/hanhsuphys/" rel="noreferrer" target="_blank">https://sites.google.com/site/hanhsuphys/</a><br>
> <<a href="https://sites.google.com/site/hanhsuphys/" rel="noreferrer" target="_blank">https://sites.google.com/site/hanhsuphys/</a>>><br>
> > Tel: +886-3-422-7151 ext 65303<br>
> > Fax: +886-3-425-1175<br>
> > ===============================<br>
> ><br>
> > _______________________________________________<br>
> > The Quantum ESPRESSO community stands by the Ukrainian<br>
> > people and expresses its concerns about the devastating<br>
> > effects that the Russian military offensive has on their<br>
> > country and on the free and peaceful scientific, cultural,<br>
> > and economic cooperation amongst peoples<br>
> > _______________________________________________<br>
> > Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a><br>
> <<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">http://www.max-centre.eu</a>>)<br>
> > users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> > <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> <<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a>><br>
> <br>
> -- <br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
> <br>
> <br>
> <br>
> -- <br>
> =========================<br>
> Han Hsu (徐翰)<br>
> NCU Physics, Taoyuan, Taiwan<br>
> +886-3-422-7151 ext 65303<br>
> =========================<br>
> <br>
> <br>
> <br>
> -- <br>
> =========================<br>
> Han Hsu (徐翰)<br>
> NCU Physics, Taoyuan, Taiwan<br>
> +886-3-422-7151 ext 65303<br>
> =========================<br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216<br>
</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr">=========================<br> Han Hsu (徐翰)<br><div> NCU Physics, Taoyuan, Taiwan</div><div> +886-3-422-7151 ext 65303</div><div>=========================</div></div></div>