# CP2K Open Source Molecular Dynamics

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exercises:2017_ethz_mmm:replica_2017

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 exercises:2017_ethz_mmm:replica_2017 [2017/05/11 08:05]dpasserone exercises:2017_ethz_mmm:replica_2017 [2020/08/21 10:15] (current) Both sides previous revision Previous revision 2017/05/11 08:29 dpasserone 2017/05/11 08:05 dpasserone 2017/05/11 08:04 dpasserone 2017/05/11 08:03 dpasserone 2017/05/11 08:03 dpasserone 2017/05/11 07:37 dpasserone 2017/05/11 07:16 dpasserone 2017/05/10 15:11 dpasserone 2017/05/10 15:10 dpasserone 2017/05/10 15:10 dpasserone 2017/05/10 14:56 dpasserone 2017/05/10 14:13 dpasserone 2017/04/07 10:49 dpasserone created Next revision Previous revision 2017/05/11 08:29 dpasserone 2017/05/11 08:05 dpasserone 2017/05/11 08:04 dpasserone 2017/05/11 08:03 dpasserone 2017/05/11 08:03 dpasserone 2017/05/11 07:37 dpasserone 2017/05/11 07:16 dpasserone 2017/05/10 15:11 dpasserone 2017/05/10 15:10 dpasserone 2017/05/10 15:10 dpasserone 2017/05/10 14:56 dpasserone 2017/05/10 14:13 dpasserone 2017/04/07 10:49 dpasserone created Line 135: Line 135: - The next section is about writing out each 1000 steps the relecant information about temperature and energy. We also dump a restart file at the end, and every 10000 steps a structure in xyz format. + The next section is about writing out each 1000 steps the relevant information about temperature and energy. We also dump a restart file at the end, and every 10000 steps a structure in xyz format. Line 169: Line 169: - For all the ''log.lammps.*'' files from each replica take only the lines for which we also have a dump of the atomic coordinates. These lines are put in a file *.nxyz, one for each replica. Each line contains temperatures, potential energies, etc. - For all the ''log.lammps.*'' files from each replica take only the lines for which we also have a dump of the atomic coordinates. These lines are put in a file *.nxyz, one for each replica. Each line contains temperatures, potential energies, etc. - Compute the **q4** order parameter for all structure files and create ''*.q4'' files, one for each replica. - Compute the **q4** order parameter for all structure files and create ''*.q4'' files, one for each replica. - - now paste the ''*.nxyz'' and the ''*.q4'' files into a file ''t_epot_q4_etot.*.out'' containing the dump of temperature, energy, q4 every 10000 steps. + - now paste the ''*.nxyz'' and the ''*.q4'' files into a file ''t_q4_epot_etot.*.out'' containing the dump of temperature, energy, q4 every 10000 steps. - ===== Reordering the replica: one temperature, one files ===== + ===== Reordering the replica: one temperature, one file ===== - At this point, we have a set of ''t_ene_q4_etot.*.out'', one for each replica (processor). But along each of these files, the temperatures change a lot due to the exchanges. So, we use the file ''exchanges_nxyz.log'' that keeps track of the exchanges, and tells us at a given timestep which replica has which temperature: we scramble the ''t_ene_q4_etot.*.out'' files, and at the end we will have one file for each temperature. This is accomplished by the script ''02_reorder''. + At this point, we have a set of ''t_q4_epot_etot.*.out'', one for each replica (processor). But along each of these files, the temperatures change a lot due to the exchanges. So, we use the file ''exchanges_nxyz.log'' that keeps track of the exchanges, and tells us at a given timestep which replica has which temperature: we scramble the ''t_q4_epot_etot.*.out'' files, and at the end we will have one file for each temperature. This is accomplished by the script ''02_reorder''. - * Consider each file t_epot_q4_etot.*.out (processor by processor). Say you consider the number 5 (6th replica): ''t_epot_q4_etot.5.out''. + * Consider each file t_q4_epot_etot.*.out (processor by processor). Say you consider the number 5 (6th replica): ''t_epot_q4_etot.5.out''. * At the step 50000, the file shows the following line: * At the step 50000, the file shows the following line: ''50000 6.7133746 -1.7636174 0.189 -1.7315099'' ''50000 6.7133746 -1.7636174 0.189 -1.7315099'' Line 190: Line 190: - At the end of the procedure performed by the small script section: + At the end of the above procedure performed by the small script section: NP=16 NP=16 Line 203: Line 203: do do i=$[i+1] i=$[i+1] - head -$i t_epot_q4_etot.$repl.out | tail -1  >> torder.$a + head -$i t_q4_epot_etot.$repl.out | tail -1 >> torder.$a done done done done + we will have a set of files, one for each temperature. The file **torder.6** (showing the temperature log around **T=6.63 K** shows something like that: + + 110000 6.0832407 0.188 -1.7669426 -1.7378488 + 300000 5.3292135 0.189 -1.7741021 -1.7486144 + 460000 7.270977 0.188 -1.7594967 -1.7247223 + 850000 5.547995 0.189 -1.7583209 -1.7317869 + 900000 6.0463203 0.190 -1.7563726 -1.7274553 + 1100000 7.4527984 0.189 -1.7608437 -1.7251998 + 1160000 7.660013 0.189 -1.7653205 -1.7286855 + 1290000 7.634912 0.188 -1.7551173 -1.7186023 + 1520000 6.7791476 0.190 -1.7719473 -1.7395252 + 1530000 5.562028 0.189 -1.7551797 -1.7285786 + 1540000 5.9499865 0.189 -1.7682706 -1.739814 + 1560000 8.0181451 0.186 -1.7549744 -1.7166267 + 1670000 6.4413007 0.189 -1.7601051 -1.7292988 + 1740000 5.5362416 0.188 -1.7592589 -1.7327812 + 1750000 6.8539271 0.189 -1.7645124 -1.7317327 + 2030000 7.8928443 0.188 -1.7657447 -1.7279962 + 2040000 5.3275227 0.189 -1.763795 -1.7383155 + 2100000 5.7265507 0.189 -1.7645332 -1.7371452 + 2550000 8.1985344 0.189 -1.7581595 -1.7189489 + 2580000 7.3481203 0.190 -1.7668799 -1.7317366 + 2780000 6.7587102 0.189 -1.7581622 -1.7258378 + 2800000 7.1581346 0.188 -1.7609368 -1.7267022 + ... + + + As you see, the number of steps is not ordered. This is easily achieved by the last part of the script ''02_reorder'' + + + for repl in seq 0 $NP1 + do + sort -nk1 torder.$repl > temp + mv temp torder.$repl + done + + + and now the same file **torder.6** shows the following lines: + + 0 6.5781351 0.191 -1.7950808 -1.7636201 + 10000 5.4632389 0.188 -1.7609687 -1.7348401 + 20000 5.498244 0.189 -1.7597787 -1.7334826 + 30000 5.5142334 0.190 -1.7559687 -1.7295962 + 40000 7.4876442 0.189 -1.7622814 -1.7264708 + 50000 6.7133746 0.189 -1.7636174 -1.7315099 + 60000 5.9256132 0.188 -1.7593177 -1.7309777 + 70000 5.8414791 0.182 -1.7619757 -1.7340381 + 80000 3.9373038 0.189 -1.7687489 -1.7499183 + 90000 9.949782 0.189 -1.7640962 -1.7165101 + 100000 7.5855163 0.189 -1.7616613 -1.7253826 + 110000 6.0832407 0.188 -1.7669426 -1.7378488 + 120000 7.047375 0.189 -1.7588753 -1.7251703 + 130000 6.3651424 0.188 -1.7596141 -1.729172 + 140000 8.268057 0.188 -1.7647263 -1.7251833 + 150000 5.9081219 0.189 -1.7641776 -1.7359213 + 160000 5.2026849 0.188 -1.7603192 -1.7354367 + 170000 7.1694387 0.190 -1.762217 -1.7279282 + 180000 5.3619579 0.188 -1.7596472 -1.7340029 + 190000 7.9061423 0.188 -1.7631399 -1.7253278 + 200000 8.0048742 0.188 -1.7612416 -1.7229573 + 210000 9.5218385 0.189 -1.758481 -1.7129416 + 220000 6.3793891 0.189 -1.7658995 -1.7353892 + 230000 7.5105967 0.189 -1.7545324 -1.7186121 + 240000 7.6066407 0.188 -1.7643938 -1.7280141 + 250000 5.969687 0.189 -1.7611185 -1.7325677 + 260000 6.6266784 0.189 -1.761914 -1.730221 + 270000 6.8500414 0.181 -1.7615648 -1.7288036 + 280000 4.0299504 0.187 -1.7663177 -1.747044 + ... + + + ===== Extract averages ===== + Now we are ready to extract averages at each temperature. This is achieved by the m_* function **m_average** (hint: look for the code of this function in the file ''/share/apps/m_functions.bash''), which is used in the script ''03_extract_allaverages''. + + + . /share/apps/m_functions.bash + rm averages_t_q4_epot_etot + for a in torder.? torder.?? + do + t=m_average$a 2 + q4=m_average $a 4 + epot=m_average$a 3 + etot=m_average $a 5 + echo$t $q4$epot \$etot  >> averages_t_q4_epot_etot + done + + + At this point you have a file ''averages_t_q4_epot_etot'' with the corresponding averages for each temperature. + + + + ===== ASSIGNMENTS ===== + + + - Using ''gnuplot'', plot the steps vs. q4 (columns 1 and 3) from the file ''t_q4_epot_etot.0.out'', ''t_q4_epot_etot.13.out'', ''t_q4_epot_etot.15.out''. Comment what you observe. + - Compare using gnuplot the plot of the nsteps vs. potential energy (columns 1 and 4) for ''t_q4_epot_etot.13.out'' and ''torder.13''. Comment the differences + - Plot the ''q4'' in ''torder.0'', ''torder.5'', ''torder.10'', ''torder.15''. Comment the differences. + - Using the averages file, try to reproduce figure 2, top panel of the paper  [[doi>10.1063/1.481671]]. + - ** ADVANCED **. Describe what you would need to reproduce Fig. 1 of the same paper. What does this figure show? Find the reference to this figure in the text of the paper. + - ** ADVANCED **. Using the ''torder.*'' files, and using eq. (14), obtain Fig. 1 of the paper. +