modified temper_grem name to fit conventions, re-ran example to match
This commit is contained in:
dstelter92
3
examples/USER/misc/grem/lj-temper/.gitignore
vendored
3
examples/USER/misc/grem/lj-temper/.gitignore
vendored
@ -1,3 +0,0 @@
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/run.sh
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/screen.*
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/log.lammps.*
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File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1,8 +1,10 @@
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print "This is replica: ${rep}"
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This is replica: 3
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read_data ${rep}/lj.data
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read_data 3/lj.data
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orthogonal box = (1.21798 1.21798 1.21798) to (23.782 23.782 23.782)
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1 by 2 by 2 MPI processor grid
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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500 atoms
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reading velocities ...
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@ -27,8 +29,8 @@ fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
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fix fxgREM all grem 930 -.03 -30000 fxnpt
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thermo_modify press fxgREM_press
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grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
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grem 10000 100 930 fxgREM fxnpt 10294 98392
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temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
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temper/grem 10000 100 930 fxgREM fxnpt 10294 98392
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 10 steps, check yes
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@ -36,7 +38,7 @@ Neighbor list info ...
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master list distance cutoff = 7
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ghost atom cutoff = 7
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binsize = 3.5 -> bins = 7 7 7
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Memory usage per processor = 5.34329 Mbytes
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Memory usage per processor = 5.38075 Mbytes
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Step Temp PotEng TotEng Press Volume
|
||||
0 290.839 -3356.3647 -2923.7637 13.376266 11488.157
|
||||
10 298.49016 -3362.2456 -2918.2641 -139.01604 11488.157
|
||||
@ -242,7 +244,7 @@ Step Temp PotEng TotEng Press Volume
|
||||
2010 301.69967 -3362.6298 -2913.8744 106.07778 11473.244
|
||||
2020 299.17067 -3359.6779 -2914.6842 159.02318 11473.286
|
||||
2030 299.51037 -3360.6926 -2915.1937 138.17309 11473.33
|
||||
2040 301.5266 -3362.6648 -2914.1668 89.96343 11473.377
|
||||
2040 301.5266 -3362.6648 -2914.1668 89.963429 11473.377
|
||||
2050 301.99504 -3363.5001 -2914.3053 66.472441 11473.425
|
||||
2060 300.14589 -3360.5951 -2914.1509 102.80165 11473.476
|
||||
2070 298.71217 -3358.7489 -2914.4372 121.482 11473.528
|
||||
@ -332,7 +334,7 @@ Step Temp PotEng TotEng Press Volume
|
||||
2910 299.32216 -3363.3411 -2918.1221 -68.773951 11478.897
|
||||
2920 303.02174 -3364.4531 -2913.7312 -136.10445 11478.943
|
||||
2930 304.34696 -3365.4704 -2912.7774 -175.20189 11478.987
|
||||
2940 303.7276 -3363.6443 -2911.8725 -154.666 11479.028
|
||||
2940 303.7276 -3363.6443 -2911.8725 -154.66599 11479.028
|
||||
2950 302.1532 -3364.2268 -2914.7968 -142.37405 11479.066
|
||||
2960 299.99771 -3361.2743 -2915.0505 -76.965317 11479.101
|
||||
2970 297.9876 -3360.6556 -2917.4216 -34.914508 11479.134
|
||||
@ -460,7 +462,7 @@ Step Temp PotEng TotEng Press Volume
|
||||
4190 294.67543 -3367.9161 -2929.6087 -102.53126 11475.66
|
||||
4200 294.13198 -3366.6662 -2929.1672 -61.017319 11475.527
|
||||
4210 293.11419 -3364.9756 -2928.9905 -16.980228 11475.392
|
||||
4220 292.6765 -3363.6592 -2928.3251 7.5452973 11475.257
|
||||
4220 292.6765 -3363.6592 -2928.3251 7.5452974 11475.257
|
||||
4230 294.26558 -3365.1048 -2927.407 -26.516046 11475.123
|
||||
4240 297.98659 -3366.0933 -2922.8608 -80.580238 11474.987
|
||||
4250 302.32563 -3369.1995 -2919.513 -165.99612 11474.851
|
||||
@ -489,7 +491,7 @@ Step Temp PotEng TotEng Press Volume
|
||||
4480 306.77989 -3372.7372 -2916.4254 -238.64856 11471.538
|
||||
4490 301.56146 -3368.9651 -2920.4152 -144.88084 11471.381
|
||||
4500 296.10391 -3364.7776 -2924.3455 -44.256514 11471.222
|
||||
4510 292.60484 -3363.8367 -2928.6092 -0.72306846 11471.061
|
||||
4510 292.60484 -3363.8367 -2928.6092 -0.72306844 11471.061
|
||||
4520 291.75826 -3362.6426 -2928.6743 16.82528 11470.9
|
||||
4530 293.36463 -3364.355 -2927.9973 -25.58661 11470.74
|
||||
4540 296.89643 -3366.3967 -2924.7858 -91.228856 11470.579
|
||||
@ -566,7 +568,7 @@ Step Temp PotEng TotEng Press Volume
|
||||
5250 307.98363 -3371.1716 -2913.0693 -57.180837 11460.214
|
||||
5260 308.43511 -3372.104 -2913.3302 -65.95863 11460.156
|
||||
5270 306.89801 -3370.9536 -2914.4661 -31.877829 11460.098
|
||||
5280 305.2456 -3369.9952 -2915.9655 -0.5533127 11460.039
|
||||
5280 305.2456 -3369.9952 -2915.9655 -0.55331272 11460.039
|
||||
5290 305.26168 -3369.2015 -2915.1479 13.46267 11459.98
|
||||
5300 305.92879 -3370.0168 -2914.9709 3.3555314 11459.921
|
||||
5310 305.08604 -3369.5889 -2915.7965 20.941058 11459.862
|
||||
@ -580,7 +582,7 @@ Step Temp PotEng TotEng Press Volume
|
||||
5390 282.03412 -3358.1861 -2938.6817 326.80014 11459.495
|
||||
5400 286.79267 -3359.411 -2932.8286 246.00141 11459.474
|
||||
5410 293.09138 -3362.9474 -2926.9962 125.33054 11459.458
|
||||
5420 298.54861 -3365.9372 -2921.8688 23.380303 11459.444
|
||||
5420 298.54861 -3365.9372 -2921.8688 23.380302 11459.444
|
||||
5430 301.89516 -3367.2946 -2918.2484 -32.664978 11459.431
|
||||
5440 302.9613 -3369.2735 -2918.6415 -64.124877 11459.417
|
||||
5450 301.6816 -3368.4145 -2919.686 -30.492748 11459.403
|
||||
@ -620,7 +622,7 @@ Step Temp PotEng TotEng Press Volume
|
||||
5790 301.11982 -3366.8794 -2918.9865 121.62476 11460.522
|
||||
5800 304.40788 -3368.9607 -2916.1771 62.926404 11460.62
|
||||
5810 307.87943 -3371.8175 -2913.8702 -3.0097777 11460.72
|
||||
5820 309.94504 -3372.3146 -2911.2949 -23.185667 11460.819
|
||||
5820 309.94504 -3372.3146 -2911.2949 -23.185668 11460.819
|
||||
5830 309.79681 -3371.633 -2910.8337 -1.4962382 11460.919
|
||||
5840 307.51826 -3371.0129 -2913.6028 47.160516 11461.018
|
||||
5850 303.79662 -3369.0632 -2917.1887 128.65817 11461.119
|
||||
@ -662,9 +664,9 @@ Step Temp PotEng TotEng Press Volume
|
||||
6210 302.68447 -3364.3767 -2914.1565 17.750129 11467.668
|
||||
6220 296.78689 -3360.7177 -2919.2697 124.60174 11467.91
|
||||
6230 294.19421 -3358.0215 -2920.4299 187.0903 11468.155
|
||||
6240 295.7095 -3359.306 -2919.4605 161.17609 11468.404
|
||||
6240 295.7095 -3359.306 -2919.4605 161.17608 11468.404
|
||||
6250 299.39622 -3363.0467 -2917.7175 83.113923 11468.655
|
||||
6260 302.23128 -3365.4493 -2915.9032 26.719213 11468.909
|
||||
6260 302.23128 -3365.4493 -2915.9032 26.719212 11468.909
|
||||
6270 302.25293 -3364.3116 -2914.7333 37.804969 11469.164
|
||||
6280 299.21203 -3362.2357 -2917.1805 91.083451 11469.42
|
||||
6290 294.19413 -3360.0662 -2922.4747 165.63369 11469.677
|
||||
@ -681,7 +683,7 @@ Step Temp PotEng TotEng Press Volume
|
||||
6400 314.34032 -3372.3317 -2904.7743 -112.34273 11472.728
|
||||
6410 313.25854 -3372.5638 -2906.6155 -98.21066 11473.005
|
||||
6420 311.07002 -3370.1064 -2907.4134 -48.478778 11473.281
|
||||
6430 308.2594 -3368.5615 -2910.049 -9.5961718 11473.556
|
||||
6430 308.2594 -3368.5615 -2910.049 -9.5961719 11473.556
|
||||
6440 305.97889 -3366.4414 -2911.321 26.875052 11473.832
|
||||
6450 305.2744 -3366.2669 -2912.1943 26.300361 11474.108
|
||||
6460 306.05516 -3365.2176 -2909.9838 25.932573 11474.385
|
||||
@ -693,7 +695,7 @@ Step Temp PotEng TotEng Press Volume
|
||||
6520 296.57455 -3360.2465 -2919.1143 173.26239 11476.077
|
||||
6530 300.16073 -3360.8842 -2914.4179 123.77824 11476.37
|
||||
6540 304.64027 -3362.7574 -2909.6281 51.115062 11476.665
|
||||
6550 307.73099 -3364.5148 -2906.7883 -7.5532794 11476.962
|
||||
6550 307.73099 -3364.5148 -2906.7883 -7.5532795 11476.962
|
||||
6560 308.10139 -3365.4261 -2907.1486 -30.55659 11477.259
|
||||
6570 306.05912 -3363.5882 -2908.3484 2.0091116 11477.556
|
||||
6580 302.82604 -3362.2955 -2911.8648 41.1788 11477.853
|
||||
@ -707,7 +709,7 @@ Step Temp PotEng TotEng Press Volume
|
||||
6660 302.79723 -3357.1378 -2906.7498 66.543491 11480.304
|
||||
6670 302.65576 -3357.4508 -2907.2733 65.687167 11480.618
|
||||
6680 302.43526 -3357.5844 -2907.7349 67.48788 11480.934
|
||||
6690 301.27254 -3356.8419 -2908.7218 85.189761 11481.252
|
||||
6690 301.27254 -3356.8419 -2908.7218 85.18976 11481.252
|
||||
6700 300.12821 -3357.5596 -2911.1417 83.022207 11481.572
|
||||
6710 300.73458 -3356.6477 -2909.3278 83.483602 11481.893
|
||||
6720 302.46302 -3358.9638 -2909.073 39.127393 11482.217
|
||||
@ -740,7 +742,7 @@ Step Temp PotEng TotEng Press Volume
|
||||
6990 313.24914 -3363.5292 -2897.5948 -175.55565 11491.454
|
||||
7000 313.46314 -3362.6223 -2896.3697 -149.93067 11491.806
|
||||
7010 311.83262 -3361.3064 -2897.479 -98.489539 11492.156
|
||||
7020 308.816 -3359.227 -2899.8866 -26.315684 11492.505
|
||||
7020 308.816 -3359.227 -2899.8866 -26.315683 11492.505
|
||||
7030 305.47513 -3357.3334 -2902.9623 42.516882 11492.854
|
||||
7040 303.12998 -3355.6934 -2904.8105 92.595049 11493.204
|
||||
7050 302.91416 -3354.2533 -2903.6915 113.72507 11493.555
|
||||
@ -761,10 +763,10 @@ Step Temp PotEng TotEng Press Volume
|
||||
7200 312.52925 -3360.0424 -2895.1788 -212.55239 11498.962
|
||||
7210 309.62627 -3356.4763 -2895.9307 -149.78909 11499.3
|
||||
7220 306.82253 -3354.8177 -2898.4425 -110.49657 11499.634
|
||||
7230 304.00608 -3352.3639 -2900.1779 -63.569299 11499.967
|
||||
7240 301.68734 -3351.5499 -2902.8128 -39.869292 11500.299
|
||||
7230 304.00608 -3352.3639 -2900.1779 -63.569298 11499.967
|
||||
7240 301.68734 -3351.5499 -2902.8128 -39.869291 11500.299
|
||||
7250 301.20823 -3351.5326 -2903.5082 -40.920975 11500.63
|
||||
7260 303.68075 -3352.8995 -2901.1974 -79.839548 11500.961
|
||||
7260 303.68075 -3352.8995 -2901.1974 -79.839547 11500.961
|
||||
7270 307.66947 -3354.5925 -2896.9574 -130.22118 11501.291
|
||||
7280 310.25108 -3356.0316 -2894.5566 -159.43861 11501.618
|
||||
7290 309.53903 -3355.8641 -2895.4482 -135.03747 11501.943
|
||||
@ -784,20 +786,20 @@ Step Temp PotEng TotEng Press Volume
|
||||
7430 297.99337 -3344.5274 -2901.2849 220.07678 11506.523
|
||||
7440 301.13366 -3344.4907 -2896.5772 179.9314 11506.865
|
||||
7450 304.13189 -3347.2541 -2894.8809 110.27383 11507.211
|
||||
7460 306.31414 -3349.226 -2893.607 61.562226 11507.559
|
||||
7470 306.99747 -3349.44 -2892.8045 49.678237 11507.91
|
||||
7460 306.31414 -3349.226 -2893.607 61.562227 11507.559
|
||||
7470 306.99747 -3349.44 -2892.8045 49.678238 11507.91
|
||||
7480 306.21822 -3349.3651 -2893.8887 55.58614 11508.261
|
||||
7490 304.35208 -3348.4572 -2895.7566 77.115084 11508.614
|
||||
7490 304.35208 -3348.4572 -2895.7566 77.115083 11508.614
|
||||
7500 302.9243 -3346.912 -2896.3351 94.889369 11508.969
|
||||
7510 304.26094 -3348.7339 -2896.1688 44.764975 11509.326
|
||||
7510 304.26094 -3348.7339 -2896.1688 44.764974 11509.326
|
||||
7520 308.86742 -3352.016 -2892.5991 -52.207421 11509.684
|
||||
7530 314.80762 -3355.2384 -2886.9859 -157.18438 11510.042
|
||||
7540 319.19313 -3357.7221 -2882.9465 -233.45784 11510.397
|
||||
7550 319.60227 -3359.601 -2884.2169 -260.6929 11510.748
|
||||
7560 315.41536 -3355.7427 -2886.5862 -178.23973 11511.095
|
||||
7570 308.75704 -3350.6815 -2891.4288 -63.118977 11511.438
|
||||
7570 308.75704 -3350.6815 -2891.4288 -63.118976 11511.438
|
||||
7580 303.84735 -3346.2354 -2894.2855 20.645818 11511.781
|
||||
7590 303.92144 -3346.8585 -2894.7984 -7.7635159 11512.124
|
||||
7590 303.92144 -3346.8585 -2894.7984 -7.7635156 11512.124
|
||||
7600 308.53261 -3350.1529 -2891.2341 -115.95083 11512.468
|
||||
7610 315.08094 -3354.0432 -2885.3842 -250.87262 11512.809
|
||||
7620 320.93329 -3357.8803 -2880.5163 -373.40584 11513.146
|
||||
@ -817,21 +819,21 @@ Step Temp PotEng TotEng Press Volume
|
||||
7760 298.49089 -3343.5661 -2899.5835 68.36009 11517.328
|
||||
7770 304.47888 -3347.2405 -2894.3513 -27.399709 11517.621
|
||||
7780 309.14688 -3351.2474 -2891.4149 -113.7672 11517.914
|
||||
7790 311.07368 -3351.7724 -2889.0739 -133.23221 11518.206
|
||||
7790 311.07368 -3351.7724 -2889.0739 -133.23222 11518.206
|
||||
7800 310.3258 -3351.8828 -2890.2967 -121.32654 11518.495
|
||||
7810 307.9574 -3351.6022 -2893.5389 -90.381785 11518.782
|
||||
7820 305.43581 -3350.0399 -2895.7273 -44.531992 11519.068
|
||||
7830 303.7384 -3349.6714 -2897.8836 -21.94001 11519.353
|
||||
7840 303.09979 -3349.7234 -2898.8854 -15.848337 11519.639
|
||||
7850 302.93624 -3349.6904 -2899.0957 -14.385669 11519.924
|
||||
7860 302.65854 -3349.7153 -2899.5337 -14.747168 11520.209
|
||||
7870 302.86664 -3349.9225 -2899.4313 -26.79534 11520.494
|
||||
7860 302.65854 -3349.7153 -2899.5337 -14.747167 11520.209
|
||||
7870 302.86664 -3349.9225 -2899.4313 -26.795339 11520.494
|
||||
7880 305.38257 -3350.3056 -2896.0722 -68.826155 11520.779
|
||||
7890 311.72359 -3353.165 -2889.4998 -180.14303 11521.063
|
||||
7900 321.55808 -3360.0045 -2881.7112 -370.77031 11521.344
|
||||
7910 331.85809 -3366.5012 -2872.8874 -557.79202 11521.617
|
||||
7920 338.10994 -3370.1116 -2867.1987 -666.88374 11521.881
|
||||
7930 337.86647 -3370.4263 -2867.8756 -667.6465 11522.132
|
||||
7930 337.86647 -3370.4263 -2867.8756 -667.64651 11522.132
|
||||
7940 331.86795 -3367.0069 -2873.3785 -562.61234 11522.37
|
||||
7950 322.98764 -3360.2779 -2879.8583 -387.31784 11522.598
|
||||
7960 314.61616 -3354.2878 -2886.3201 -225.88351 11522.818
|
||||
@ -841,23 +843,23 @@ Step Temp PotEng TotEng Press Volume
|
||||
8000 311.10839 -3352.4151 -2889.6649 -202.31202 11523.669
|
||||
8010 313.6714 -3353.3854 -2886.823 -260.34751 11523.875
|
||||
8020 315.51429 -3355.4694 -2886.1658 -321.103 11524.076
|
||||
8030 316.10417 -3357.2688 -2887.0878 -359.27336 11524.27
|
||||
8030 316.10417 -3357.2688 -2887.0878 -359.27335 11524.27
|
||||
8040 315.24064 -3356.8152 -2887.9186 -350.72975 11524.458
|
||||
8050 313.66316 -3355.2422 -2888.692 -314.74307 11524.64
|
||||
8060 312.09836 -3354.074 -2889.8513 -277.9751 11524.815
|
||||
8070 310.92505 -3353.6896 -2891.2121 -249.82225 11524.985
|
||||
8080 309.74362 -3352.2501 -2891.5299 -207.09531 11525.151
|
||||
8090 307.42157 -3352.309 -2895.0427 -170.25301 11525.313
|
||||
8100 303.10439 -3348.3168 -2897.472 -70.72922 11525.472
|
||||
8100 303.10439 -3348.3168 -2897.472 -70.729221 11525.472
|
||||
8110 297.38051 -3344.6006 -2902.2696 32.550668 11525.629
|
||||
8120 292.69912 -3341.2979 -2905.9302 112.87675 11525.788
|
||||
8130 291.57542 -3339.1112 -2905.4149 139.63086 11525.949
|
||||
8140 294.16815 -3340.7698 -2903.217 83.563887 11526.112
|
||||
8150 297.6463 -3342.867 -2900.1407 13.030378 11526.278
|
||||
8160 298.6586 -3341.3986 -2897.1665 5.2224904 11526.444
|
||||
8170 296.9544 -3339.7519 -2898.0548 25.124234 11526.61
|
||||
8160 298.6586 -3341.3986 -2897.1665 5.2224908 11526.444
|
||||
8170 296.9544 -3339.7519 -2898.0548 25.124235 11526.61
|
||||
8180 295.04168 -3338.7573 -2899.9051 36.477186 11526.777
|
||||
8190 296.00958 -3339.8866 -2899.5948 -7.7425819 11526.945
|
||||
8190 296.00958 -3339.8866 -2899.5948 -7.7425821 11526.945
|
||||
8200 301.61902 -3345.5931 -2896.9577 -151.25682 11527.113
|
||||
8210 311.55533 -3350.4222 -2887.0072 -325.4528 11527.278
|
||||
8220 323.26779 -3358.9072 -2878.0709 -551.95234 11527.437
|
||||
@ -872,8 +874,8 @@ Step Temp PotEng TotEng Press Volume
|
||||
8310 306.99003 -3349.0003 -2892.3759 -165.04701 11528.346
|
||||
8320 304.8242 -3348.0026 -2894.5997 -127.29959 11528.412
|
||||
8330 303.21292 -3345.5227 -2894.5165 -77.558764 11528.475
|
||||
8340 302.16058 -3344.8542 -2895.4133 -55.579039 11528.537
|
||||
8350 301.47629 -3346.3944 -2897.9713 -66.099611 11528.598
|
||||
8340 302.16058 -3344.8542 -2895.4133 -55.579038 11528.537
|
||||
8350 301.47629 -3346.3944 -2897.9713 -66.09961 11528.598
|
||||
8360 301.26334 -3346.5318 -2898.4254 -69.766965 11528.658
|
||||
8370 302.11633 -3346.5696 -2897.1944 -87.771656 11528.716
|
||||
8380 304.69562 -3347.9876 -2894.776 -143.45346 11528.773
|
||||
@ -881,15 +883,15 @@ Step Temp PotEng TotEng Press Volume
|
||||
8400 314.22236 -3354.9709 -2887.589 -351.50275 11528.877
|
||||
8410 318.94753 -3357.2618 -2882.8516 -438.35192 11528.92
|
||||
8420 321.99727 -3358.7358 -2879.7893 -490.67335 11528.954
|
||||
8430 322.48885 -3359.2095 -2879.5318 -495.187 11528.979
|
||||
8430 322.48884 -3359.2095 -2879.5318 -495.187 11528.979
|
||||
8440 320.16122 -3357.9898 -2881.7743 -442.66186 11528.995
|
||||
8450 315.6505 -3354.1772 -2884.671 -333.19064 11529.002
|
||||
8460 310.5895 -3351.7194 -2889.741 -233.13952 11529.003
|
||||
8470 306.89497 -3348.7034 -2892.2204 -143.50316 11528.999
|
||||
8480 305.14217 -3347.6056 -2893.7298 -101.50711 11528.993
|
||||
8490 304.52595 -3346.1924 -2893.2332 -75.065189 11528.984
|
||||
8500 304.11183 -3346.4853 -2894.142 -79.392457 11528.974
|
||||
8510 304.61174 -3345.6612 -2892.5743 -86.349138 11528.963
|
||||
8490 304.52595 -3346.1924 -2893.2332 -75.065192 11528.984
|
||||
8500 304.11183 -3346.4853 -2894.142 -79.392459 11528.974
|
||||
8510 304.61174 -3345.6612 -2892.5743 -86.34914 11528.963
|
||||
8520 307.88405 -3347.9486 -2889.9944 -158.48461 11528.95
|
||||
8530 314.63894 -3352.4928 -2884.4912 -288.0114 11528.934
|
||||
8540 322.25931 -3358.1341 -2878.7978 -435.25627 11528.912
|
||||
@ -900,17 +902,17 @@ Step Temp PotEng TotEng Press Volume
|
||||
8590 312.24724 -3353.1177 -2888.6736 -266.35955 11528.663
|
||||
8600 307.3095 -3351.0387 -2893.9391 -182.3061 11528.589
|
||||
8610 304.18179 -3348.1622 -2895.7149 -110.96527 11528.512
|
||||
8620 303.32282 -3347.8067 -2896.637 -94.727777 11528.433
|
||||
8630 304.20989 -3348.4545 -2895.9653 -110.1644 11528.352
|
||||
8620 303.32282 -3347.8067 -2896.637 -94.727775 11528.433
|
||||
8630 304.20989 -3348.4545 -2895.9653 -110.16439 11528.352
|
||||
8640 304.87942 -3347.5146 -2894.0296 -108.94149 11528.268
|
||||
8650 303.6619 -3347.0638 -2895.3898 -100.58057 11528.183
|
||||
8660 301.37198 -3345.789 -2897.521 -78.782284 11528.095
|
||||
8670 300.04415 -3345.3997 -2899.1068 -81.430055 11528.006
|
||||
8650 303.6619 -3347.0638 -2895.3898 -100.58056 11528.183
|
||||
8660 301.37198 -3345.789 -2897.521 -78.782282 11528.095
|
||||
8670 300.04415 -3345.3997 -2899.1068 -81.430053 11528.006
|
||||
8680 300.39948 -3347.1527 -2900.3312 -127.70106 11527.916
|
||||
8690 302.0573 -3348.8313 -2899.544 -185.54826 11527.822
|
||||
8700 304.67801 -3351.2688 -2898.0834 -255.24311 11527.726
|
||||
8710 307.27035 -3352.8996 -2895.8583 -306.0822 11527.624
|
||||
8720 308.65642 -3352.5692 -2893.4662 -314.37489 11527.516
|
||||
8720 308.65642 -3352.5692 -2893.4662 -314.3749 11527.516
|
||||
8730 308.66128 -3351.3467 -2892.2364 -292.13143 11527.402
|
||||
8740 307.74951 -3350.5864 -2892.8323 -262.84805 11527.282
|
||||
8750 306.70608 -3351.0581 -2894.8561 -247.4109 11527.157
|
||||
@ -935,7 +937,7 @@ Step Temp PotEng TotEng Press Volume
|
||||
8940 312.62913 -3355.7466 -2890.7345 -445.53697 11523.601
|
||||
8950 315.80299 -3359.0224 -2889.2894 -525.818 11523.346
|
||||
8960 315.88398 -3359.7745 -2889.921 -541.75986 11523.081
|
||||
8970 313.2025 -3358.606 -2892.741 -503.00063 11522.806
|
||||
8970 313.2025 -3358.606 -2892.741 -503.00064 11522.806
|
||||
8980 309.83322 -3356.2057 -2895.3523 -438.12601 11522.521
|
||||
8990 307.75264 -3354.7757 -2897.017 -392.17012 11522.227
|
||||
9000 307.40965 -3354.2102 -2896.9616 -369.61187 11521.925
|
||||
@ -954,22 +956,22 @@ Step Temp PotEng TotEng Press Volume
|
||||
9130 314.58369 -3363.218 -2895.2986 -550.97628 11517.338
|
||||
9140 308.14737 -3360.0774 -2901.7315 -436.99754 11516.911
|
||||
9150 305.50965 -3359.6664 -2905.2439 -387.29682 11516.476
|
||||
9160 305.25737 -3358.1748 -2904.1276 -350.52216 11516.033
|
||||
9160 305.25737 -3358.1748 -2904.1276 -350.52217 11516.033
|
||||
9170 304.21321 -3358.4051 -2905.911 -333.00613 11515.583
|
||||
9180 301.30043 -3356.3724 -2908.2109 -279.08188 11515.125
|
||||
9190 297.70421 -3355.2106 -2912.3981 -234.60067 11514.662
|
||||
9190 297.70421 -3355.2106 -2912.3981 -234.60068 11514.662
|
||||
9200 294.72864 -3352.8745 -2914.4879 -190.01759 11514.194
|
||||
9210 293.52937 -3350.5029 -2913.9003 -171.12443 11513.722
|
||||
9220 295.56729 -3352.3325 -2912.6986 -234.14175 11513.245
|
||||
9230 300.16589 -3357.4066 -2910.9325 -356.14708 11512.764
|
||||
9240 304.43295 -3359.7747 -2906.9537 -437.62431 11512.275
|
||||
9250 305.70803 -3360.0752 -2905.3577 -458.53258 11511.777
|
||||
9240 304.43295 -3359.7747 -2906.9537 -437.6243 11512.275
|
||||
9250 305.70803 -3360.0752 -2905.3577 -458.53257 11511.777
|
||||
9260 303.83978 -3358.8637 -2906.925 -423.08933 11511.27
|
||||
9270 300.66142 -3356.0164 -2908.8053 -348.9794 11510.755
|
||||
9280 297.62179 -3354.8346 -2912.1447 -292.70075 11510.231
|
||||
9290 295.28593 -3352.2637 -2913.0483 -230.9581 11509.702
|
||||
9300 294.75163 -3352.3032 -2913.8825 -223.02087 11509.167
|
||||
9310 297.64337 -3354.431 -2911.709 -274.89397 11508.628
|
||||
9310 297.64337 -3354.431 -2911.709 -274.89398 11508.628
|
||||
9320 303.57215 -3359.5873 -2908.0467 -390.42084 11508.082
|
||||
9330 309.79552 -3364.5511 -2903.7538 -503.91945 11507.529
|
||||
9340 313.2733 -3368.2661 -2902.2958 -569.87496 11506.965
|
||||
@ -977,16 +979,16 @@ Step Temp PotEng TotEng Press Volume
|
||||
9360 308.18974 -3362.7557 -2904.3468 -410.87833 11505.803
|
||||
9370 301.64777 -3358.914 -2910.2358 -268.2767 11505.208
|
||||
9380 294.01535 -3354.0969 -2916.7713 -102.26455 11504.608
|
||||
9390 286.42885 -3349.6998 -2923.6586 51.691324 11504.005
|
||||
9390 286.42885 -3349.6998 -2923.6586 51.691325 11504.005
|
||||
9400 280.79559 -3346.5602 -2928.898 161.85019 11503.402
|
||||
9410 278.51774 -3344.5321 -2930.258 214.09562 11502.801
|
||||
9420 279.98353 -3346.102 -2929.6477 175.53969 11502.204
|
||||
9430 285.30471 -3350.2985 -2925.9293 58.929267 11501.609
|
||||
9420 279.98353 -3346.102 -2929.6477 175.5397 11502.204
|
||||
9430 285.3047 -3350.2985 -2925.9293 58.929268 11501.609
|
||||
9440 294.12097 -3355.9771 -2918.4945 -113.13272 11501.015
|
||||
9450 304.52346 -3364.1479 -2911.1923 -327.60611 11500.418
|
||||
9460 313.17065 -3370.4081 -2904.5905 -499.91156 11499.815
|
||||
9450 304.52346 -3364.1479 -2911.1923 -327.60612 11500.418
|
||||
9460 313.17065 -3370.4081 -2904.5905 -499.91157 11499.815
|
||||
9470 317.70096 -3373.6085 -2901.0524 -591.33903 11499.201
|
||||
9480 317.96088 -3374.5599 -2901.6172 -608.31869 11498.575
|
||||
9480 317.96088 -3374.5599 -2901.6172 -608.3187 11498.575
|
||||
9490 315.15546 -3372.4647 -2903.6948 -552.03024 11497.937
|
||||
9500 310.14563 -3369.1965 -2907.8783 -456.47625 11497.287
|
||||
9510 304.02294 -3365.332 -2913.1209 -345.09093 11496.628
|
||||
@ -994,73 +996,73 @@ Step Temp PotEng TotEng Press Volume
|
||||
9530 295.35504 -3360.7 -2921.3818 -202.11227 11495.289
|
||||
9540 294.95012 -3361.8491 -2923.1332 -215.83415 11494.612
|
||||
9550 297.65034 -3363.9567 -2921.2244 -273.55846 11493.93
|
||||
9560 302.50211 -3368.2547 -2918.3057 -377.18333 11493.242
|
||||
9560 302.50211 -3368.2547 -2918.3057 -377.18332 11493.242
|
||||
9570 307.41371 -3370.4918 -2913.2373 -454.17068 11492.546
|
||||
9580 309.54755 -3371.0591 -2910.6306 -476.92796 11491.841
|
||||
9590 307.01513 -3370.6921 -2914.0304 -433.68137 11491.125
|
||||
9590 307.01513 -3370.6921 -2914.0304 -433.68138 11491.125
|
||||
9600 300.7544 -3365.6611 -2918.3117 -293.25954 11490.401
|
||||
9610 293.83973 -3361.6451 -2924.5808 -152.08168 11489.67
|
||||
9620 288.72838 -3357.746 -2928.2844 -29.797227 11488.935
|
||||
9630 286.46956 -3354.5058 -2928.404 49.429411 11488.199
|
||||
9640 287.18314 -3354.8959 -2927.7327 46.989264 11487.463
|
||||
9650 290.47734 -3357.742 -2925.679 -16.148742 11486.727
|
||||
9660 295.04968 -3360.1042 -2921.2402 -89.101721 11485.99
|
||||
9670 298.89774 -3363.3137 -2918.726 -163.41948 11485.25
|
||||
9610 293.83973 -3361.6451 -2924.5808 -152.08169 11489.67
|
||||
9620 288.72838 -3357.746 -2928.2844 -29.79723 11488.935
|
||||
9630 286.46956 -3354.5058 -2928.404 49.429412 11488.199
|
||||
9640 287.18314 -3354.8959 -2927.7327 46.989267 11487.463
|
||||
9650 290.47734 -3357.742 -2925.679 -16.148741 11486.727
|
||||
9660 295.04968 -3360.1042 -2921.2402 -89.101723 11485.99
|
||||
9670 298.89774 -3363.3137 -2918.726 -163.41949 11485.25
|
||||
9680 300.53559 -3366.2722 -2919.2483 -210.72101 11484.506
|
||||
9690 300.21874 -3366.3815 -2919.8288 -201.85445 11483.757
|
||||
9700 298.63409 -3366.584 -2922.3885 -178.18559 11483.004
|
||||
9710 296.05685 -3366.0075 -2925.6454 -135.16147 11482.247
|
||||
9720 292.70828 -3364.2666 -2928.8852 -73.563184 11481.486
|
||||
9730 289.58604 -3362.5351 -2931.7978 -19.522857 11480.722
|
||||
9740 289.1845 -3363.3526 -2933.2126 -25.750404 11479.958
|
||||
9750 292.69332 -3365.1292 -2929.77 -82.067454 11479.192
|
||||
9720 292.70828 -3364.2666 -2928.8852 -73.563179 11481.486
|
||||
9730 289.58604 -3362.5351 -2931.7978 -19.522852 11480.722
|
||||
9740 289.1845 -3363.3526 -2933.2126 -25.750398 11479.958
|
||||
9750 292.69332 -3365.1292 -2929.77 -82.067448 11479.192
|
||||
9760 297.26289 -3367.5963 -2925.4402 -156.30534 11478.424
|
||||
9770 300.17108 -3367.9325 -2921.4507 -186.0603 11477.652
|
||||
9780 300.90451 -3366.9822 -2919.4095 -169.43615 11476.875
|
||||
9790 299.24006 -3366.4471 -2921.3501 -124.78376 11476.095
|
||||
9800 295.56249 -3365.1255 -2925.4986 -48.818015 11475.311
|
||||
9810 292.10883 -3362.3646 -2927.8748 38.209427 11474.526
|
||||
9820 291.6892 -3363.1483 -2929.2827 49.070775 11473.74
|
||||
9830 294.80999 -3365.9657 -2927.4581 -5.1869182 11472.954
|
||||
9840 299.01823 -3368.3079 -2923.5409 -71.924898 11472.167
|
||||
9790 299.24006 -3366.4471 -2921.3501 -124.78377 11476.095
|
||||
9800 295.56249 -3365.1255 -2925.4986 -48.818019 11475.311
|
||||
9810 292.10883 -3362.3646 -2927.8748 38.209423 11474.526
|
||||
9820 291.6892 -3363.1483 -2929.2827 49.070773 11473.74
|
||||
9830 294.80999 -3365.9657 -2927.4581 -5.18692 11472.954
|
||||
9840 299.01823 -3368.3079 -2923.5409 -71.924901 11472.167
|
||||
9850 301.21865 -3370.0005 -2921.9606 -118.83457 11471.378
|
||||
9860 300.44714 -3370.2869 -2923.3945 -125.01076 11470.586
|
||||
9870 298.10238 -3368.497 -2925.0923 -92.599085 11469.791
|
||||
9880 296.49009 -3368.8889 -2927.8824 -87.053628 11468.993
|
||||
9870 298.10238 -3368.497 -2925.0923 -92.599089 11469.791
|
||||
9880 296.49009 -3368.8889 -2927.8824 -87.05363 11468.993
|
||||
9890 296.76867 -3370.5074 -2929.0865 -108.41595 11468.192
|
||||
9900 299.02008 -3372.0904 -2927.3207 -142.19146 11467.389
|
||||
9910 301.69925 -3372.9022 -2924.1474 -164.99169 11466.581
|
||||
9920 302.02903 -3373.2367 -2923.9914 -158.48599 11465.77
|
||||
9930 298.8742 -3370.2488 -2925.6961 -83.917427 11464.955
|
||||
9940 294.48045 -3367.8988 -2929.8814 -10.603474 11464.137
|
||||
9950 292.64582 -3367.2075 -2931.9191 17.258358 11463.318
|
||||
9960 294.32226 -3369.3233 -2931.5413 -19.926462 11462.498
|
||||
9970 297.41187 -3370.3834 -2928.0058 -56.315044 11461.678
|
||||
9980 299.45194 -3373.5209 -2928.1088 -100.19732 11460.855
|
||||
9990 299.07253 -3374.9531 -2930.1054 -94.0658 11460.029
|
||||
10000 296.53057 -3373.7946 -2932.7278 -32.299054 11459.201
|
||||
Loop time of 1.26795 on 4 procs for 10000 steps with 500 atoms
|
||||
9920 302.02903 -3373.2367 -2923.9914 -158.48598 11465.77
|
||||
9930 298.8742 -3370.2488 -2925.6961 -83.917419 11464.955
|
||||
9940 294.48045 -3367.8988 -2929.8814 -10.603467 11464.137
|
||||
9950 292.64582 -3367.2075 -2931.9191 17.258365 11463.318
|
||||
9960 294.32226 -3369.3233 -2931.5413 -19.926455 11462.498
|
||||
9970 297.41187 -3370.3834 -2928.0058 -56.315037 11461.678
|
||||
9980 299.45194 -3373.5209 -2928.1088 -100.19731 11460.855
|
||||
9990 299.07253 -3374.9531 -2930.1054 -94.065799 11460.029
|
||||
10000 296.53057 -3373.7946 -2932.7278 -32.299057 11459.201
|
||||
Loop time of 3.44538 on 1 procs for 10000 steps with 500 atoms
|
||||
|
||||
Performance: 681.414 ns/day, 0.035 hours/ns, 7886.731 timesteps/s
|
||||
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 250.770 ns/day, 0.096 hours/ns, 2902.433 timesteps/s
|
||||
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.54216 | 0.56649 | 0.58512 | 2.2 | 44.68
|
||||
Bond | 0.00054264 | 0.00055677 | 0.00057769 | 0.1 | 0.04
|
||||
Neigh | 0.0069451 | 0.0071718 | 0.007571 | 0.3 | 0.57
|
||||
Comm | 0.3303 | 0.35426 | 0.3731 | 2.8 | 27.94
|
||||
Output | 0.015469 | 0.015609 | 0.015766 | 0.1 | 1.23
|
||||
Modify | 0.22391 | 0.23088 | 0.23584 | 1.1 | 18.21
|
||||
Other | | 0.09299 | | | 7.33
|
||||
Pair | 2.5497 | 2.5497 | 2.5497 | 0.0 | 74.00
|
||||
Bond | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.02
|
||||
Neigh | 0.029731 | 0.029731 | 0.029731 | 0.0 | 0.86
|
||||
Comm | 0.088721 | 0.088721 | 0.088721 | 0.0 | 2.58
|
||||
Output | 0.0089715 | 0.0089715 | 0.0089715 | 0.0 | 0.26
|
||||
Modify | 0.34232 | 0.34232 | 0.34232 | 0.0 | 9.94
|
||||
Other | | 0.4253 | | | 12.34
|
||||
|
||||
Nlocal: 125 ave 128 max 122 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Nghost: 895.75 ave 901 max 889 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 3711 ave 3786 max 3601 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1636 ave 1636 max 1636 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 14844 ave 14844 max 14844 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 14844
|
||||
Ave neighs/atom = 29.688
|
||||
@ -1069,4 +1071,4 @@ Neighbor list builds = 31
|
||||
Dangerous builds = 0
|
||||
|
||||
#write_data ${rep}/lj-out.data
|
||||
Total wall time: 0:00:01
|
||||
Total wall time: 0:00:03
|
||||
|
||||
@ -11,8 +11,8 @@ atom_style full
|
||||
pair_style lj/cut 5.0
|
||||
|
||||
# LJ particles
|
||||
print "This is replica: ${rep}"
|
||||
log ${rep}/log.lammps.${rep}
|
||||
print "This is replica: ${rep}"
|
||||
|
||||
read_data ${rep}/lj.data
|
||||
|
||||
@ -26,6 +26,6 @@ fix fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 1000
|
||||
fix fxgREM all grem ${lambda} -.03 -30000 fxnpt
|
||||
thermo_modify press fxgREM_press
|
||||
|
||||
grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
|
||||
temper/grem 10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}
|
||||
|
||||
#write_data ${rep}/lj-out.data
|
||||
|
||||
Reference in New Issue
Block a user