Benchmark / test report
Container name: Singularity.Tinker-HP-1.2-intel-2021b.localimage.sif
test script
#!/bin/bash
#SBATCH -N 2
#SBATCH --ntasks-per-node 48
#SBATCH -J plcr-tinkerhp-cpu-test
PLCR=${PLCR:-/net/pr2/plcr}
CONT=${1:-Singularity.Tinker-HP-1.2-intel-2021b.localimage.sif}
echo "PLCR test: $SLURM_JOB_NAME"
echo "PLCR jobid: $SLURM_JOBID"
echo "PLCR path: $PLCR"
echo "Test performed on: "`date`
echo "Testing container: $CONT"
SHA=`dd bs=1M if=$PLCR/images/$CONT 2>/dev/null | sha256sum | cut -d' ' -f1`
echo "Container checksum: $SHA"
export I_MPI_PMI_LIBRARY=$PLCR/local/pmi2/libpmi2.so
cd $TMPDIR
git clone -q https://github.com/TinkerTools/tinker-hp.git
cd tinker-hp/v1.2/example
cp -r ../params .
sed -i 's|../params|params|g' *.key
srun --mpi=pmi2 --cpu-bind=cores singularity -s run -B $I_MPI_PMI_LIBRARY -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT dynamic dhfr2 -k dhfr2.key 1000 2.0 1.0 2 300.0
RC=$?
grep 'ns per day' $SLURM_SUBMIT_DIR/slurm-${SLURM_JOB_ID}.out | tail -n 1 > result
echo "Test completed, rc=$RC, " $(cat result)
test results
PLCR test: plcr-tinkerhp-cpu-test
PLCR jobid: 413321
PLCR path: /net/pr2/plcr
Test performed on: Tue Jun 21 16:47:55 CEST 2022
Testing container: Singularity.Tinker-HP-1.2-intel-2021b.localimage.sif
Container checksum: 1f74627dbc6f01d64959b12585e8ef38cadd38810f929ddeb6a31258ba7b8100
######################################################################
##########################################################################
### ###
### Tinker-HP --- Software Tools for Molecular Design ###
## ##
## Version 1.2 November 2019 ##
## ##
## Copyright (c) Washington University in Saint Louis (WU) ##
## The University of Texas at Austin ##
## Sorbonne Universites, UPMC (Sorbonne) ##
## 1990-2019 ##
### All Rights Reserved ###
### ###
##########################################################################
######################################################################
License Number : LICENSENUMBER
Cite this work as :
Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale
Simulations of Large Complex Systems with Advanced Polarizable Force Fields.
Louis Lagardère, Luc-Henri Jolly, Filippo Lipparini, Felix Aviat,
Benjamin Stamm, Zhifeng F. Jing, Matthew Harger, Hedieh Torabifard,
G. Andrès Cisneros, Michael J. Schnieders, Nohad Gresh, Yvon Maday,
Pengyu Y. Ren, Jay W. Ponder and Jean-Philip Piquemal,
Chem. Sci., 2018, 9, 956-972, doi: 10.1039/c7sc04531j
3D Domain Decomposition
Nx = 6 Ny = 4 Nz = 4
In auto-tuning mode......
factors: 1 2 3 4 6
8 12 16 24 32 48
96
processor grid 2 by 48 time= 3.554672245324279E-003
processor grid 3 by 32 time= 3.649629342059294E-003
processor grid 4 by 24 time= 1.738957323444386E-003
processor grid 6 by 16 time= 3.554276578749220E-004
processor grid 8 by 12 time= 3.122498261897514E-004
processor grid 12 by 8 time= 3.358397710447510E-004
processor grid 16 by 6 time= 2.559902010640751E-004
processor grid 24 by 4 time= 6.654130799385408E-004
processor grid 32 by 3 time= 4.149405188703288E-004
processor grid 48 by 2 time= 6.235381976390878E-004
the best processor grid is probably 16 by 6
***** Using the MKL engine *****
Particle Mesh Ewald Parameters :
Type Ewald Alpha Grid Dimensions Spline Order
Electrostatics 0.5446 64 64 64 5
Polarization 0.5446 64 64 64 5
3D Domain Decomposition
Nx = 6 Ny = 4 Nz = 4
Molecular Dynamics Trajectory via r-RESPA MTS Algorithm
Random Number Generator Initialized with SEED : 12345
MD Step E Total E Potential E Kinetic Temp Pres
1 -44943.4018 -69859.4385 24916.0368 354.83 1136.99
2 -44865.5844 -68874.7689 24009.1845 341.92 7261.81
3 -45061.4708 -70482.6647 25421.1939 362.03 6571.30
4 -45206.6636 -70474.2761 25267.6125 359.84 -3085.31
5 -45177.1120 -69088.6899 23911.5780 340.53 -3805.64
6 -45202.8626 -72340.7267 27137.8641 386.48 2555.25
7 -45163.3229 -70446.5384 25283.2154 360.06 8121.48
8 -45405.1154 -72488.9680 27083.8526 385.71 3942.95
9 -45421.6342 -69160.8018 23739.1676 338.07 -3774.73
10 -45417.8400 -69329.8296 23911.9896 340.54 -943.60
11 -45316.1425 -69430.1219 24113.9795 343.41 5999.00
12 -45330.5206 -67998.4357 22667.9150 322.82 9638.81
13 -45526.7387 -69167.6447 23640.9059 336.67 2260.87
14 -45511.9433 -66191.0532 20679.1099 294.50 -2828.86
15 -45487.3175 -68199.2000 22711.8826 323.44 1641.92
16 -45396.4220 -67386.2270 21989.8050 313.16 8003.53
17 -45519.3572 -68182.6148 22663.2576 322.75 8046.96
18 -45647.2550 -67807.5778 22160.3227 315.59 -426.15
19 -45619.7711 -66584.3018 20964.5307 298.56 -2475.45
20 -45551.5407 -68022.3960 22470.8552 320.01 3157.32
21 -45463.4814 -66904.8000 21441.3185 305.35 8975.08
22 -45588.5732 -68218.1041 22629.5308 322.27 5759.69
23 -45663.1563 -66629.8160 20966.6596 298.59 -1984.66
24 -45652.2144 -67050.8946 21398.6802 304.74 -1820.68
25 -45542.9401 -67429.6368 21886.6968 311.69 4400.60
26 -45529.5863 -67228.2281 21698.6418 309.01 8670.94
27 -45669.5843 -67921.5728 22251.9885 316.89 3285.44
28 -45704.5584 -66632.9455 20928.3871 298.05 -2788.66
29 -45614.9486 -67415.5502 21800.6015 310.47 -799.09
30 -45507.8577 -67025.9804 21518.1227 306.44 5819.70
31 -45577.7756 -67408.2514 21830.4757 310.89 7526.44
32 -45658.3207 -66972.5054 21314.1846 303.54 1167.08
33 -45697.6889 -66556.7883 20859.0994 297.06 -2772.51
34 -45596.3612 -66955.9635 21359.6023 304.19 843.19
35 -45536.9958 -66682.0724 21145.0767 301.13 6920.40
36 -45631.3182 -67129.9028 21498.5847 306.17 5874.64
37 -45697.7236 -66544.9693 20847.2458 296.89 -604.69
38 -45677.4105 -66701.6866 21024.2760 299.41 -2374.14
39 -45563.3007 -66703.0104 21139.7097 301.05 2884.10
40 -45512.8212 -66753.8131 21240.9918 302.50 7319.78
41 -45622.1021 -66662.9804 21040.8783 299.65 3710.67
42 -45687.4606 -66367.3068 20679.8462 294.51 -2331.79
43 -45646.9654 -66463.9534 20816.9880 296.46 -1885.54
44 -45580.2390 -66448.0822 20867.8433 297.18 4391.05
45 -45577.3119 -66440.4503 20863.1384 297.12 6911.24
46 -45640.1156 -66201.0173 20560.9017 292.81 1763.47
47 -45694.0439 -66215.1791 20521.1352 292.25 -3244.62
48 -45610.4282 -66280.4539 20670.0257 294.37 -580.92
49 -45529.1360 -66390.8418 20861.7058 297.10 5614.93
50 -45550.4069 -66120.5793 20570.1724 292.94 5855.25
51 -45644.9405 -66069.1038 20424.1633 290.86 -257.30
52 -45658.2422 -66043.7457 20385.5035 290.31 -3698.92
53 -45590.6067 -66210.9455 20620.3387 293.66 552.42
54 -45533.7055 -66261.7752 20728.0697 295.19 5638.83
55 -45612.9672 -65914.0201 20301.0528 289.11 3925.73
56 -45686.9821 -66000.1613 20313.1791 289.28 -2132.54
57 -45622.2688 -65926.6212 20304.3524 289.16 -3285.39
58 -45525.3669 -66278.3705 20753.0036 295.55 1969.16
59 -45507.0341 -65954.8946 20447.8605 291.20 5416.52
60 -45585.3019 -65911.2709 20325.9689 289.47 1996.74
61 -45644.7124 -65862.5524 20217.8401 287.93 -3352.97
62 -45570.6672 -65870.5055 20299.8383 289.09 -2238.23
63 -45516.8144 -66207.1926 20690.3782 294.66 3153.41
64 -45535.1995 -65668.0815 20132.8819 286.72 4844.72
65 -45604.5458 -65859.3027 20254.7569 288.45 151.77
66 -45617.2243 -65615.1875 19997.9632 284.79 -3809.10
67 -45537.5720 -65918.2375 20380.6656 290.24 -833.33
68 -45477.3741 -65780.1011 20302.7270 289.13 4220.17
69 -45506.1974 -65470.9812 19964.7838 284.32 4137.38
70 -45572.4057 -65628.5644 20056.1587 285.62 -1311.87
71 -45564.1944 -65414.9400 19850.7457 282.70 -3592.29
72 -45482.0111 -65970.9703 20488.9592 291.79 363.60
73 -45438.8138 -65528.1730 20089.3592 286.10 4536.96
74 -45505.4083 -65640.6043 20135.1960 286.75 2794.33
75 -45563.9551 -65574.8932 20010.9382 284.98 -2615.98
76 -45505.0669 -65666.8944 20161.8275 287.13 -3153.96
77 -45420.1884 -65964.2937 20544.1053 292.57 1364.59
78 -45385.3035 -65373.4836 19988.1800 284.66 4479.91
79 -45460.8691 -65574.5668 20113.6977 286.44 1384.61
80 -45483.8538 -65274.0016 19790.1478 281.84 -3119.50
81 -45433.7324 -65732.0292 20298.2967 289.07 -2137.09
82 -45356.6359 -65615.6986 20259.0628 288.51 2396.74
83 -45368.0264 -65363.1675 19995.1411 284.75 3958.26
84 -45448.0164 -65427.4031 19979.3868 284.53 -184.03
85 -45428.8900 -65266.3951 19837.5051 282.51 -3299.05
86 -45372.5563 -65828.3172 20455.7609 291.31 -1045.64
87 -45299.5853 -65399.5168 20099.9314 286.25 3151.04
88 -45334.7726 -65471.1415 20136.3689 286.77 2955.22
89 -45361.7851 -65182.3627 19820.5776 282.27 -1557.42
90 -45364.6187 -65357.5688 19992.9501 284.72 -3206.70
91 -45317.8266 -65634.3918 20316.5652 289.33 -29.70
92 -45264.6270 -65298.7260 20034.0991 285.31 3473.20
93 -45326.8885 -65373.1589 20046.2704 285.48 1742.60
94 -45368.3135 -65081.1304 19712.8169 280.73 -2441.85
95 -45327.2604 -65524.8287 20197.5683 287.64 -2758.02
96 -45242.3595 -65438.5764 20196.2169 287.62 1145.20
97 -45242.6882 -65410.6927 20168.0045 287.22 3605.00
98 -45262.4276 -65205.9536 19943.5260 284.02 785.43
99 -45259.8510 -65139.1580 19879.3070 283.10 -2634.41
100 -45203.5438 -65489.9629 20286.4190 288.90 -1794.25
Average Values for the last 100 out of 100 Dynamics Steps
Simulation Time 0.2000 Picosecond
Total Energy -45479.4104 Kcal/mole (+/- 165.9913)
Potential Energy -66686.4823 Kcal/mole (+/-1522.7194)
Kinetic Energy 21207.0719 Kcal/mole (+/-1579.4555)
Temperature 302.01 Kelvin (+/- 22.49)
Pressure 1471.59 Atmosphere (+/- 3718.60)
Density 0.9957 Grams/cc (+/- 0.0000)
==================================
Ave time for pos./vel. update = 0.001098 seconds 0.577%
Ave time for reneigh = 0.001485 seconds 0.781%
Ave time for pos. comms. = 0.003791 seconds 1.994%
Ave time for param regeneration = 0.003376 seconds 1.776%
Ave time in gradient routines = 0.159810 seconds 84.060%
Ave time for neighbor lists = 0.006758 seconds 3.555%
Ave time for energy reduction = 0.001989 seconds 1.046%
Ave time for Temp/Press control = 0.001956 seconds 1.029%
Ave time for forces comms. = 0.009843 seconds 5.177%
Ave time per step = 0.190115 seconds 100.000%
ns per day: 0.9089
==================================
MD Step E Total E Potential E Kinetic Temp Pres
101 -45113.0889 -65262.3309 20149.2420 286.95 2286.31
102 -45128.1900 -65365.7899 20237.5999 288.21 3388.45
103 -45181.3546 -65009.6692 19828.3145 282.38 -0.10
104 -45201.5023 -65294.4383 20092.9360 286.15 -2577.66
105 -45134.7746 -65359.7000 20224.9254 288.03 -738.45
106 -45098.7211 -65379.5880 20280.8668 288.82 2843.04
107 -45135.0737 -65296.5239 20161.4502 287.12 2491.81
108 -45202.9301 -65121.7730 19918.8429 283.67 -979.46
109 -45192.2037 -65480.4384 20288.2347 288.93 -2551.57
110 -45081.1419 -65389.9945 20308.8525 289.22 157.32
111 -45067.9423 -65537.0421 20469.0998 291.50 2880.98
112 -45074.0883 -65200.2684 20126.1801 286.62 1462.24
113 -45119.8449 -65259.5592 20139.7143 286.81 -1734.25
114 -45103.3966 -65371.4142 20268.0175 288.64 -2081.52
115 -45031.2364 -65383.7150 20352.4786 289.84 1111.51
116 -45030.3322 -65374.3301 20343.9979 289.72 2758.50
117 -45074.2591 -65085.8079 20011.5488 284.99 560.35
118 -45102.1500 -65284.8032 20182.6533 287.42 -2212.46
119 -45063.4668 -65226.1398 20162.6730 287.14 -1361.45
120 -45005.1162 -65422.8161 20417.7000 290.77 1815.55
121 -44984.0923 -65223.4149 20239.3226 288.23 2412.59
122 -45025.7433 -65197.6070 20171.8637 287.27 -239.28
123 -45037.1053 -65328.3661 20291.2608 288.97 -2297.06
124 -44959.6520 -65287.3762 20327.7242 289.49 -458.08
125 -44921.5221 -65409.8574 20488.3354 291.78 2317.36
126 -44928.6812 -65111.9840 20183.3028 287.43 2020.05
127 -44970.5202 -65216.0228 20245.5026 288.32 -823.29
128 -44950.1234 -65156.5566 20206.4331 287.76 -1942.42
129 -44894.9279 -65325.5323 20430.6044 290.96 348.93
130 -44863.0530 -65203.8620 20340.8090 289.68 2363.25
131 -44900.5489 -65062.9101 20162.3612 287.14 1342.56
132 -44933.4039 -65221.2972 20287.8933 288.92 -1253.93
133 -44875.4461 -65198.1956 20322.7494 289.42 -1302.46
134 -44823.5132 -65444.6283 20621.1151 293.67 1122.86
135 -44809.5195 -65191.3414 20381.8218 290.26 2355.13
136 -44844.2171 -65177.0895 20332.8725 289.56 678.12
137 -44822.1066 -65167.4421 20345.3355 289.74 -1408.18
138 -44785.7003 -65253.3823 20467.6820 291.48 -593.92
139 -44771.9355 -65323.4850 20551.5495 292.68 1610.00
140 -44776.6059 -65039.8937 20263.2878 288.57 1926.23
141 -44823.9375 -65078.5515 20254.6140 288.45 -228.91
142 -44814.4548 -64993.0103 20178.5555 287.37 -1537.98
143 -44768.7906 -65219.0039 20450.2133 291.24 -12.13
144 -44743.2157 -65186.0112 20442.7954 291.13 1895.29
145 -44748.8597 -65054.3216 20305.4619 289.17 1454.48
146 -44738.8407 -65043.9672 20305.1265 289.17 -753.74
147 -44753.8039 -65014.5849 20260.7810 288.54 -1228.52
148 -44690.0756 -65229.7154 20539.6397 292.51 649.57
149 -44668.0117 -65062.0668 20394.0551 290.44 2042.70
150 -44680.9923 -65063.4359 20382.4436 290.27 996.96
151 -44696.9594 -64960.0972 20263.1378 288.57 -887.79
152 -44680.7252 -65027.3924 20346.6672 289.76 -634.16
153 -44635.1948 -65134.2023 20499.0075 291.93 1107.33
154 -44633.5503 -64908.3252 20274.7749 288.74 1869.88
155 -44630.8861 -64982.5933 20351.7071 289.83 497.70
156 -44626.5025 -64847.4726 20220.9700 287.97 -810.83
157 -44597.4096 -65045.9245 20448.5149 291.21 -119.56
158 -44551.3423 -65028.1206 20476.7783 291.61 1263.79
159 -44556.1768 -64984.1231 20427.9464 290.92 1331.75
160 -44593.2001 -64982.6038 20389.4037 290.37 -160.01
161 -44596.3963 -64946.6152 20350.2189 289.81 -847.61
162 -44590.6447 -65138.9943 20548.3497 292.63 98.58
163 -44552.9703 -65007.8981 20454.9278 291.30 1170.54
164 -44551.9593 -65018.5904 20466.6310 291.47 705.14
165 -44570.6889 -64949.6639 20378.9750 290.22 -684.20
166 -44564.3382 -64996.6541 20432.3159 290.98 -810.67
167 -44518.6102 -65104.1558 20585.5457 293.16 353.41
168 -44516.6172 -65016.3727 20499.7555 291.94 1134.41
169 -44516.5992 -65051.7345 20535.1353 292.44 303.64
170 -44546.1871 -64978.9392 20432.7521 290.99 -890.90
171 -44532.4536 -65092.6088 20560.1552 292.80 -690.94
172 -44507.2261 -65050.2432 20543.0171 292.56 551.39
173 -44488.2110 -64995.1690 20506.9580 292.04 1123.83
174 -44489.8006 -64952.0383 20462.2377 291.41 184.75
175 -44499.6310 -64912.2687 20412.6377 290.70 -755.83
176 -44494.9335 -65027.5354 20532.6019 292.41 -372.00
177 -44465.9815 -64981.8976 20515.9161 292.17 774.28
178 -44465.3975 -64963.1185 20497.7210 291.91 1004.31
179 -44475.5249 -64870.5741 20395.0492 290.45 -16.84
180 -44472.6160 -64876.2063 20403.5903 290.57 -729.24
181 -44469.6989 -64857.4972 20387.7983 290.35 -203.64
182 -44482.0986 -64848.2923 20366.1937 290.04 716.54
183 -44488.6504 -64863.6981 20375.0477 290.16 559.51
184 -44477.2772 -64801.8840 20324.6068 289.45 -357.20
185 -44467.5871 -64876.5003 20408.9132 290.65 -699.54
186 -44431.5015 -64876.2193 20444.7178 291.16 -7.28
187 -44433.6808 -64923.8317 20490.1509 291.80 637.83
188 -44442.9832 -64943.9035 20500.9203 291.96 211.43
189 -44469.2011 -64970.2727 20501.0716 291.96 -604.91
190 -44454.0076 -65000.7946 20546.7870 292.61 -642.98
191 -44447.6738 -64974.1958 20526.5220 292.32 100.49
192 -44440.8491 -64970.9994 20530.1502 292.37 459.69
193 -44472.8362 -64919.6480 20446.8118 291.19 -117.55
194 -44469.1319 -64918.8964 20449.7644 291.23 -786.17
195 -44447.7374 -64836.0649 20388.3275 290.35 -553.58
196 -44423.0461 -64782.5214 20359.4754 289.94 285.92
197 -44434.0140 -64742.7701 20308.7560 289.22 437.93
198 -44433.3224 -64675.8790 20242.5566 288.28 -241.59
199 -44435.6476 -64728.9818 20293.3342 289.00 -770.05
200 -44410.7149 -64711.9548 20301.2399 289.11 -321.12
Average Values for the last 100 out of 200 Dynamics Steps
Simulation Time 0.4000 Picosecond
Total Energy -44731.0061 Kcal/mole (+/- 248.9843)
Potential Energy -65086.4799 Kcal/mole (+/- 188.1073)
Kinetic Energy 20355.4739 Kcal/mole (+/- 143.5151)
Temperature 289.89 Kelvin (+/- 2.04)
Pressure 221.43 Atmosphere (+/- 1309.90)
Density 0.9957 Grams/cc (+/- 0.0000)
==================================
Ave time for pos./vel. update = 0.001128 seconds 0.595%
Ave time for reneigh = 0.001487 seconds 0.785%
Ave time for pos. comms. = 0.003814 seconds 2.013%
Ave time for param regeneration = 0.003427 seconds 1.808%
Ave time in gradient routines = 0.158039 seconds 83.399%
Ave time for neighbor lists = 0.006696 seconds 3.533%
Ave time for energy reduction = 0.002690 seconds 1.419%
Ave time for Temp/Press control = 0.002017 seconds 1.065%
Ave time for forces comms. = 0.010191 seconds 5.378%
Ave time per step = 0.189497 seconds 100.000%
ns per day: 0.9119
==================================
MD Step E Total E Potential E Kinetic Temp Pres
201 -44396.7332 -64753.7997 20357.0665 289.91 455.82
202 -44399.7436 -64783.4636 20383.7201 290.29 425.14
203 -44400.6117 -64854.5329 20453.9211 291.29 -327.68
204 -44396.3390 -64826.6639 20430.3248 290.95 -680.02
205 -44374.1039 -64794.5924 20420.4885 290.81 -70.33
206 -44344.8697 -64772.6447 20427.7750 290.92 576.62
207 -44338.2016 -64696.9128 20358.7113 289.93 419.34
208 -44351.4892 -64815.3517 20463.8625 291.43 -288.51
209 -44341.2234 -64788.2540 20447.0307 291.19 -468.76
210 -44339.8056 -64838.0605 20498.2550 291.92 136.78
211 -44348.8782 -64831.3842 20482.5060 291.70 533.02
212 -44370.7041 -64824.4157 20453.7115 291.29 149.03
213 -44380.2436 -64810.8077 20430.5640 290.96 -519.97
214 -44378.1399 -64776.2544 20398.1145 290.49 -457.93
215 -44377.9029 -64774.9319 20397.0290 290.48 191.89
216 -44356.6543 -64688.0050 20331.3508 289.54 453.73
217 -44384.1471 -64709.5938 20325.4467 289.46 -131.24
218 -44403.2413 -64675.0722 20271.8309 288.69 -770.46
219 -44414.8744 -64709.6892 20294.8148 289.02 -510.05
220 -44373.4806 -64802.0880 20428.6074 290.93 153.63
221 -44374.0940 -64809.1227 20435.0287 291.02 228.46
222 -44348.6232 -64933.6928 20585.0696 293.16 -555.60
223 -44360.7288 -64909.1672 20548.4384 292.63 -1126.96
224 -44349.6840 -64930.0631 20580.3791 293.09 -629.13
225 -44315.0341 -64955.2281 20640.1940 293.94 158.48
226 -44336.6344 -64941.9748 20605.3404 293.44 161.98
227 -44320.4733 -64966.0461 20645.5727 294.02 -578.87
228 -44313.0868 -64940.3079 20627.2211 293.76 -885.58
229 -44292.8221 -64909.9262 20617.1041 293.61 -263.45
230 -44288.1095 -64794.8452 20506.7357 292.04 405.96
231 -44290.8502 -64805.2194 20514.3692 292.15 155.87
232 -44309.0206 -64815.0523 20506.0317 292.03 -673.88
233 -44292.7317 -64849.5874 20556.8556 292.75 -812.94
234 -44272.1126 -64914.8278 20642.7152 293.98 -217.75
235 -44250.4259 -64870.8712 20620.4453 293.66 123.47
236 -44264.6519 -64874.5152 20609.8633 293.51 -373.47
237 -44273.3963 -64838.5758 20565.1795 292.87 -992.68
238 -44254.0460 -64828.8717 20574.8257 293.01 -779.70
239 -44219.1627 -64791.2639 20572.1012 292.97 -53.65
240 -44235.2200 -64726.3256 20491.1056 291.82 137.51
241 -44267.4591 -64706.8810 20439.4219 291.08 -512.67
242 -44247.3325 -64688.4556 20441.1231 291.11 -939.10
243 -44254.3026 -64711.2116 20456.9090 291.33 -397.08
244 -44252.1286 -64729.0334 20476.9048 291.62 399.86
245 -44217.7426 -64740.4779 20522.7354 292.27 324.46
246 -44217.6431 -64725.9535 20508.3105 292.06 -451.99
247 -44214.4833 -64747.9158 20533.4326 292.42 -716.29
248 -44223.0293 -64712.9714 20489.9421 291.80 2.42
249 -44228.6463 -64739.2387 20510.5925 292.10 704.48
250 -44226.2509 -64761.8296 20535.5786 292.45 355.95
251 -44217.8482 -64841.1970 20623.3488 293.70 -508.23
252 -44185.1507 -64884.9593 20699.8086 294.79 -646.71
253 -44183.1703 -64892.3354 20709.1652 294.92 62.64
254 -44183.2670 -64884.6419 20701.3749 294.81 419.30
255 -44191.4325 -64820.8332 20629.4007 293.79 -105.48
256 -44165.8826 -64884.3977 20718.5151 295.06 -776.28
257 -44153.3496 -64794.3985 20641.0489 293.95 -624.89
258 -44148.7724 -64813.1676 20664.3952 294.29 110.20
259 -44136.4509 -64749.8873 20613.4364 293.56 254.37
260 -44145.4129 -64729.1864 20583.7735 293.14 -329.14
261 -44124.5427 -64792.0679 20667.5252 294.33 -821.38
262 -44131.0329 -64703.1535 20572.1206 292.97 -384.41
263 -44139.1667 -64793.2086 20654.0420 294.14 243.94
264 -44147.4066 -64694.7306 20547.3240 292.62 128.82
265 -44142.4352 -64752.5665 20610.1313 293.51 -484.74
266 -44131.2945 -64696.3212 20565.0267 292.87 -723.97
267 -44108.0814 -64701.6571 20593.5757 293.28 -65.84
268 -44106.6287 -64732.7210 20626.0923 293.74 471.96
269 -44114.1825 -64615.4172 20501.2346 291.96 290.17
270 -44111.1550 -64729.1178 20617.9627 293.62 -396.06
271 -44105.0524 -64549.0939 20444.0415 291.15 -468.52
272 -44075.2010 -64649.8482 20574.6472 293.01 193.81
273 -44057.0294 -64550.3158 20493.2864 291.85 506.43
274 -44069.2625 -64596.2575 20526.9950 292.33 181.11
275 -44072.8511 -64694.7042 20621.8531 293.68 -473.18
276 -44062.0425 -64599.8899 20537.8474 292.48 -310.21
277 -44032.5464 -64736.1368 20703.5904 294.84 328.98
278 -43989.3455 -64576.6584 20587.3129 293.19 616.46
279 -43965.0763 -64725.9789 20760.9026 295.66 165.15
280 -43966.6032 -64626.5435 20659.9403 294.22 -337.95
281 -43933.5549 -64633.5316 20699.9767 294.79 15.72
282 -43910.5851 -64598.9054 20688.3203 294.63 532.33
283 -43919.6309 -64464.2973 20544.6664 292.58 618.32
284 -43938.6127 -64566.2739 20627.6612 293.76 -11.05
285 -43949.3548 -64421.5525 20472.1977 291.55 -305.44
286 -43962.6125 -64581.8285 20619.2159 293.64 203.28
287 -43958.3862 -64492.7596 20534.3734 292.43 739.70
288 -43965.2573 -64516.2284 20550.9711 292.67 637.24
289 -43977.9948 -64525.9490 20547.9542 292.63 -103.38
290 -43991.5781 -64459.5551 20467.9770 291.49 -220.06
291 -43975.0958 -64579.3578 20604.2620 293.43 345.38
292 -43946.1615 -64438.5111 20492.3496 291.84 793.73
293 -43962.9563 -64556.5798 20593.6234 293.28 398.71
294 -43939.0013 -64468.6212 20529.6199 292.37 -397.88
295 -43932.9215 -64501.3590 20568.4375 292.92 -430.71
296 -43933.7252 -64566.4807 20632.7555 293.83 148.73
297 -43919.7679 -64486.4806 20566.7127 292.89 592.27
298 -43929.2935 -64621.4730 20692.1795 294.68 99.16
299 -43915.8082 -64546.6880 20630.8798 293.81 -572.05
300 -43922.6712 -64664.7680 20742.0968 295.39 -486.87
Average Values for the last 100 out of 300 Dynamics Steps
Simulation Time 0.6000 Picosecond
Total Energy -44180.2796 Kcal/mole (+/- 157.6618)
Potential Energy -64726.9856 Kcal/mole (+/- 131.5500)
Kinetic Energy 20546.7061 Kcal/mole (+/- 102.6867)
Temperature 292.61 Kelvin (+/- 1.46)
Pressure -94.18 Atmosphere (+/- 466.97)
Density 0.9957 Grams/cc (+/- 0.0000)
==================================
Ave time for pos./vel. update = 0.002334 seconds 1.097%
Ave time for reneigh = 0.002202 seconds 1.035%
Ave time for pos. comms. = 0.004065 seconds 1.911%
Ave time for param regeneration = 0.003471 seconds 1.632%
Ave time in gradient routines = 0.171288 seconds 80.518%
Ave time for neighbor lists = 0.006733 seconds 3.165%
Ave time for energy reduction = 0.008229 seconds 3.868%
Ave time for Temp/Press control = 0.002809 seconds 1.320%
Ave time for forces comms. = 0.011590 seconds 5.448%
Ave time per step = 0.212731 seconds 100.000%
ns per day: 0.8123
==================================
MD Step E Total E Potential E Kinetic Temp Pres
301 -43938.1257 -64644.5940 20706.4683 294.88 110.78
302 -43937.5741 -64696.9798 20759.4057 295.64 432.15
303 -43934.1500 -64736.4324 20802.2824 296.25 -96.88
304 -43943.4030 -64672.3993 20728.9962 295.21 -554.28
305 -43938.2616 -64719.4565 20781.1948 295.95 -347.09
306 -43932.0380 -64593.2741 20661.2361 294.24 291.28
307 -43926.6669 -64683.7977 20757.1309 295.61 433.31
308 -43950.7536 -64587.1943 20636.4407 293.89 -58.71
309 -43942.7697 -64607.7970 20665.0273 294.29 -299.31
310 -43922.8558 -64563.3674 20640.5116 293.95 -16.56
311 -43923.6826 -64513.1504 20589.4678 293.22 468.10
312 -43924.3752 -64542.7708 20618.3956 293.63 332.26
313 -43930.3855 -64508.0701 20577.6846 293.05 -143.06
314 -43937.1333 -64623.3462 20686.2129 294.60 -262.50
315 -43909.0555 -64479.2231 20570.1676 292.94 226.65
316 -43909.0542 -64522.3182 20613.2639 293.56 553.78
317 -43900.0746 -64438.4516 20538.3770 292.49 190.21
318 -43894.5105 -64485.7044 20591.1939 293.24 -255.30
319 -43880.5038 -64493.3592 20612.8554 293.55 -302.96
320 -43882.9638 -64440.3040 20557.3402 292.76 205.93
321 -43890.2192 -64471.9070 20581.6878 293.11 361.99
322 -43884.7378 -64362.1771 20477.4393 291.62 -128.60
323 -43890.5641 -64456.0109 20565.4468 292.88 -716.50
324 -43888.8519 -64389.0238 20500.1719 291.95 -596.32
325 -43879.7692 -64463.2769 20583.5076 293.13 61.36
326 -43863.9978 -64365.3217 20501.3239 291.96 284.50
327 -43854.2575 -64364.2858 20510.0283 292.09 -124.91
328 -43862.7185 -64422.1594 20559.4409 292.79 -657.87
329 -43827.2912 -64348.7655 20521.4743 292.25 -348.65
330 -43826.3391 -64477.3411 20651.0020 294.09 304.10
331 -43830.9488 -64439.8751 20608.9264 293.50 385.27
332 -43841.2083 -64514.7637 20673.5553 294.42 -227.58
333 -43864.3360 -64489.4987 20625.1628 293.73 -691.67
334 -43855.0531 -64528.3381 20673.2850 294.41 -315.48
335 -43828.9908 -64519.3071 20690.3164 294.65 189.39
336 -43819.3471 -64518.1543 20698.8072 294.78 135.74
337 -43813.4356 -64625.4397 20812.0041 296.39 -459.21
338 -43797.9264 -64528.4663 20730.5399 295.23 -659.22
339 -43770.9172 -64579.7432 20808.8260 296.34 -252.18
340 -43731.7854 -64547.9214 20816.1361 296.45 10.90
341 -43746.3273 -64539.2642 20792.9368 296.12 -226.46
342 -43740.3871 -64630.1624 20889.7753 297.50 -680.10
343 -43735.8924 -64545.5765 20809.6841 296.35 -603.44
344 -43717.7553 -64514.7284 20796.9731 296.17 -158.28
345 -43692.2641 -64412.1187 20719.8546 295.08 -3.51
346 -43693.6514 -64456.2868 20762.6355 295.68 -276.79
347 -43691.4894 -64495.1384 20803.6491 296.27 -535.17
348 -43687.9193 -64524.1039 20836.1846 296.73 -232.51
349 -43710.7609 -64575.5376 20864.7767 297.14 253.47
350 -43708.4450 -64493.4681 20785.0231 296.00 318.63
351 -43696.2772 -64566.8792 20870.6020 297.22 -85.25
352 -43660.4743 -64531.9866 20871.5123 297.24 -333.56
353 -43662.5406 -64464.0595 20801.5190 296.24 37.43
354 -43679.4064 -64493.5966 20814.1902 296.42 423.36
355 -43684.5294 -64387.9065 20703.3771 294.84 303.52
356 -43692.5892 -64439.4819 20746.8927 295.46 -259.03
357 -43670.0819 -64434.4816 20764.3996 295.71 -558.27
358 -43680.3370 -64442.5535 20762.2164 295.68 -181.91
359 -43697.0488 -64459.4890 20762.4402 295.68 174.62
360 -43675.7449 -64400.7018 20724.9569 295.15 -26.70
361 -43669.4787 -64428.4509 20758.9722 295.63 -626.44
362 -43629.5603 -64338.6379 20709.0775 294.92 -749.64
363 -43611.7077 -64427.7209 20816.0132 296.44 -299.41
364 -43630.4251 -64360.1146 20729.6895 295.22 23.13
365 -43648.1679 -64448.3406 20800.1727 296.22 -143.15
366 -43663.4032 -64453.0728 20789.6695 296.07 -598.36
367 -43664.5869 -64435.2895 20770.7026 295.80 -481.92
368 -43658.1082 -64512.8171 20854.7090 297.00 43.92
369 -43663.1925 -64443.5850 20780.3926 295.94 352.06
370 -43673.6203 -64519.9101 20846.2898 296.88 99.65
371 -43647.0421 -64489.6292 20842.5872 296.82 -281.40
372 -43610.2813 -64475.7229 20865.4415 297.15 -139.01
373 -43592.4311 -64463.7913 20871.3602 297.23 243.06
374 -43594.2145 -64416.0826 20821.8680 296.53 367.57
375 -43597.3142 -64485.3258 20888.0116 297.47 -27.67
376 -43618.6080 -64420.9435 20802.3354 296.25 -330.97
377 -43606.8971 -64423.8885 20816.9914 296.46 -170.05
378 -43586.9061 -64274.8972 20687.9910 294.62 114.92
379 -43585.7224 -64236.0778 20650.3554 294.09 118.41
380 -43605.3549 -64252.7240 20647.3691 294.04 -255.51
381 -43611.9540 -64285.2738 20673.3198 294.41 -424.27
382 -43623.0967 -64394.8739 20771.7771 295.81 -293.15
383 -43614.1129 -64343.6482 20729.5353 295.21 -132.89
384 -43623.8130 -64393.9999 20770.1869 295.79 -293.25
385 -43617.9652 -64361.9685 20744.0033 295.42 -609.06
386 -43625.8314 -64431.5575 20805.7261 296.30 -569.22
387 -43588.0402 -64450.2979 20862.2576 297.10 -224.56
388 -43574.6502 -64435.1163 20860.4661 297.08 -5.70
389 -43552.0789 -64392.9962 20840.9173 296.80 -233.13
390 -43557.3098 -64321.8608 20764.5510 295.71 -432.21
391 -43586.1877 -64348.3863 20762.1986 295.68 -268.13
392 -43555.5714 -64301.9720 20746.4005 295.45 162.77
393 -43528.2197 -64335.7039 20807.4842 296.32 243.58
394 -43529.0560 -64240.2896 20711.2336 294.95 -198.69
395 -43529.4436 -64260.1770 20730.7334 295.23 -528.29
396 -43525.4534 -64277.2567 20751.8033 295.53 -340.31
397 -43529.2627 -64326.9199 20797.6572 296.18 71.11
398 -43558.0349 -64330.1066 20772.0717 295.82 -70.32
399 -43537.1129 -64288.7884 20751.6755 295.53 -578.65
400 -43534.9228 -64362.8189 20827.8961 296.61 -873.02
Average Values for the last 100 out of 400 Dynamics Steps
Simulation Time 0.8000 Picosecond
Total Energy -43731.6409 Kcal/mole (+/- 135.3194)
Potential Energy -64459.6232 Kcal/mole (+/- 107.5612)
Kinetic Energy 20727.9823 Kcal/mole (+/- 101.7950)
Temperature 295.19 Kelvin (+/- 1.45)
Pressure -135.25 Atmosphere (+/- 334.39)
Density 0.9957 Grams/cc (+/- 0.0000)
==================================
Ave time for pos./vel. update = 0.004693 seconds 1.385%
Ave time for reneigh = 0.003185 seconds 0.940%
Ave time for pos. comms. = 0.005798 seconds 1.712%
Ave time for param regeneration = 0.004284 seconds 1.265%
Ave time in gradient routines = 0.246798 seconds 72.850%
Ave time for neighbor lists = 0.006743 seconds 1.990%
Ave time for energy reduction = 0.042106 seconds 12.429%
Ave time for Temp/Press control = 0.004714 seconds 1.392%
Ave time for forces comms. = 0.020446 seconds 6.035%
Ave time per step = 0.338776 seconds 100.000%
ns per day: 0.5101
==================================
MD Step E Total E Potential E Kinetic Temp Pres
401 -43499.2694 -64300.1088 20800.8393 296.23 -540.81
402 -43521.1340 -64367.9950 20846.8611 296.88 -179.77
403 -43524.6503 -64258.7967 20734.1464 295.28 -346.39
404 -43525.5359 -64279.9932 20754.4573 295.57 -736.55
405 -43505.0817 -64312.8479 20807.7662 296.33 -780.79
406 -43510.8331 -64389.9207 20879.0876 297.34 -347.37
407 -43501.7454 -64419.0781 20917.3327 297.89 -149.58
408 -43514.7154 -64331.1200 20816.4046 296.45 -331.06
409 -43511.8590 -64365.6354 20853.7764 296.98 -538.24
410 -43518.7457 -64298.2593 20779.5136 295.92 -370.04
411 -43503.1940 -64332.5306 20829.3366 296.63 -31.57
412 -43517.6943 -64255.7229 20738.0286 295.33 -72.34
413 -43498.5796 -64181.2298 20682.6502 294.55 -307.05
414 -43465.3832 -64207.2146 20741.8315 295.39 -370.74
415 -43455.4916 -64196.4414 20740.9498 295.38 -65.71
416 -43483.1583 -64293.0708 20809.9126 296.36 100.22
417 -43485.8468 -64271.8969 20786.0500 296.02 -140.40
418 -43524.0837 -64278.4339 20754.3502 295.57 -422.01
419 -43539.4393 -64317.5036 20778.0643 295.90 -373.63
420 -43516.0172 -64310.3758 20794.3587 296.14 -24.31
421 -43509.7103 -64301.6071 20791.8968 296.10 9.79
422 -43494.7876 -64191.1843 20696.3967 294.74 -329.03
423 -43511.2628 -64209.2742 20698.0114 294.76 -625.99
424 -43509.4301 -64144.6185 20635.1885 293.87 -481.76
425 -43503.7604 -64182.7095 20678.9492 294.49 -114.49
426 -43483.9893 -64167.9503 20683.9610 294.56 -161.61
427 -43488.4201 -64173.9349 20685.5148 294.59 -499.86
428 -43491.7573 -64210.8772 20719.1199 295.06 -639.10
429 -43473.6123 -64188.9035 20715.2912 295.01 -311.96
430 -43489.2751 -64257.6810 20768.4058 295.77 -21.73
431 -43485.8272 -64240.6880 20754.8609 295.57 -160.34
432 -43485.8364 -64256.1088 20770.2724 295.79 -466.13
433 -43479.8591 -64260.1827 20780.3236 295.94 -445.82
434 -43472.0949 -64218.5858 20746.4909 295.45 -85.67
435 -43454.1298 -64235.6522 20781.5224 295.95 6.91
436 -43486.7025 -64220.6514 20733.9488 295.28 -273.79
437 -43505.7676 -64294.0334 20788.2657 296.05 -500.42
438 -43495.5755 -64317.8539 20822.2785 296.53 -378.76
439 -43473.9349 -64301.8925 20827.9576 296.61 -79.34
440 -43441.6009 -64295.6503 20854.0494 296.99 -109.78
441 -43443.3787 -64293.9286 20850.5499 296.94 -421.35
442 -43420.9473 -64349.2774 20928.3301 298.04 -564.93
443 -43414.5292 -64276.4031 20861.8739 297.10 -322.35
444 -43406.9193 -64268.9894 20862.0701 297.10 -48.57
445 -43396.9036 -64194.0903 20797.1867 296.18 -140.70
446 -43391.1747 -64203.4990 20812.3243 296.39 -320.66
447 -43384.2946 -64294.8570 20910.5625 297.79 -362.96
448 -43387.7682 -64198.5597 20810.7916 296.37 -104.37
449 -43377.0826 -64208.6954 20831.6128 296.67 157.16
450 -43361.1144 -64168.8137 20807.6993 296.33 91.38
451 -43336.3215 -64234.1907 20897.8692 297.61 -111.60
452 -43333.5521 -64305.4896 20971.9375 298.67 -239.46
453 -43334.9076 -64234.6655 20899.7579 297.64 -108.82
454 -43323.6206 -64213.1863 20889.5656 297.49 -32.63
455 -43308.2325 -64148.6544 20840.4219 296.79 -92.63
456 -43315.1713 -64294.3036 20979.1323 298.77 -220.44
457 -43303.5876 -64254.1106 20950.5230 298.36 -279.51
458 -43319.1581 -64210.2740 20891.1159 297.51 -157.14
459 -43308.0114 -64165.7985 20857.7870 297.04 -126.93
460 -43300.2629 -64065.4027 20765.1398 295.72 -95.46
461 -43289.3931 -64182.5475 20893.1544 297.54 -99.86
462 -43290.0314 -64149.3057 20859.2743 297.06 -70.34
463 -43304.8801 -64229.7069 20924.8267 297.99 -57.99
464 -43308.7229 -64206.5989 20897.8760 297.61 -163.05
465 -43303.4242 -64256.6724 20953.2482 298.40 -155.99
466 -43286.1225 -64303.9715 21017.8490 299.32 -96.80
467 -43246.0118 -64248.0758 21002.0639 299.09 19.02
468 -43225.8215 -64188.6397 20962.8181 298.54 29.24
469 -43228.5180 -64116.1808 20887.6629 297.47 -8.79
470 -43197.6671 -64195.2250 20997.5580 299.03 -51.96
471 -43201.4889 -64198.4716 20996.9827 299.02 -63.22
472 -43203.3849 -64267.1420 21063.7571 299.97 -23.34
473 -43177.3569 -64231.1503 21053.7934 299.83 -78.40
474 -43183.3531 -64195.5916 21012.2385 299.24 -67.41
475 -43183.2965 -64287.2023 21103.9058 300.54 -67.79
476 -43171.9350 -64277.2788 21105.3439 300.57 -105.81
477 -43208.5597 -64287.7975 21079.2379 300.19 -158.39
478 -43207.0218 -64232.6157 21025.5939 299.43 -77.75
479 -43214.2305 -64215.5043 21001.2738 299.08 83.75
480 -43219.7731 -64214.1991 20994.4259 298.99 94.59
481 -43218.4625 -64239.3702 21020.9077 299.36 -85.55
482 -43236.5094 -64204.5915 20968.0821 298.61 -295.63
483 -43222.8426 -64135.5812 20912.7386 297.82 -190.99
484 -43239.3589 -64168.3367 20928.9779 298.05 86.30
485 -43257.5673 -64187.7086 20930.1413 298.07 70.94
486 -43227.2699 -64179.7186 20952.4488 298.39 -207.36
487 -43221.6702 -64166.5564 20944.8862 298.28 -365.71
488 -43185.1999 -64129.0017 20943.8017 298.26 -108.46
489 -43167.5474 -64173.8477 21006.3002 299.15 222.30
490 -43168.2256 -64143.7003 20975.4748 298.72 235.73
491 -43168.0713 -64157.3293 20989.2580 298.91 -78.23
492 -43159.4536 -64109.7405 20950.2869 298.36 -295.61
493 -43146.6595 -64064.5699 20917.9104 297.90 -107.21
494 -43128.1932 -64084.4422 20956.2491 298.44 132.61
495 -43134.3340 -64104.9917 20970.6577 298.65 64.49
496 -43134.9329 -64156.3247 21021.3919 299.37 -273.31
497 -43159.3191 -64094.2784 20934.9594 298.14 -407.14
498 -43157.7063 -64102.9024 20945.1961 298.28 -145.09
499 -43127.5148 -64086.9953 20959.4805 298.49 92.31
500 -43123.0501 -64098.2556 20975.2055 298.71 49.51
Average Values for the last 100 out of 500 Dynamics Steps
Simulation Time 1.0000 Picosecond
Total Energy -43352.6161 Kcal/mole (+/- 136.1307)
Potential Energy -64224.9352 Kcal/mole (+/- 73.7882)
Kinetic Energy 20872.3191 Kcal/mole (+/- 109.0165)
Temperature 297.25 Kelvin (+/- 1.55)
Pressure -179.25 Atmosphere (+/- 206.97)
Density 0.9957 Grams/cc (+/- 0.0000)
Instantaneous Values for Frame saved at 500 Dynamics Steps
Current Time 1.0000 Picosecond
Current Potential -64098.2556 Kcal/mole
Lattice Lengths 62.230000 62.230000 62.230000
Lattice Angles 90.000000 90.000000 90.000000
Frame Number 1
Coordinate File dhfr2.001
==================================
Ave time for pos./vel. update = 0.004151 seconds 2.211%
Ave time for reneigh = 0.001504 seconds 0.801%
Ave time for pos. comms. = 0.003762 seconds 2.004%
Ave time for param regeneration = 0.003389 seconds 1.805%
Ave time in gradient routines = 0.154858 seconds 82.491%
Ave time for neighbor lists = 0.006746 seconds 3.594%
Ave time for energy reduction = 0.001923 seconds 1.025%
Ave time for Temp/Press control = 0.001953 seconds 1.040%
Ave time for forces comms. = 0.009431 seconds 5.024%
Ave time per step = 0.187727 seconds 100.000%
ns per day: 0.9205
==================================
MD Step E Total E Potential E Kinetic Temp Pres
501 -43122.2366 -64134.5039 21012.2673 299.24 -221.03
502 -43116.7101 -64059.3187 20942.6085 298.25 -261.67
503 -43104.1254 -64064.4957 20960.3703 298.50 -51.71
504 -43086.5209 -63998.6134 20912.0925 297.81 52.04
505 -43083.2771 -64067.7095 20984.4323 298.84 -120.30
506 -43071.0024 -64115.1286 21044.1262 299.69 -365.49
507 -43046.7450 -64103.3439 21056.5990 299.87 -274.91
508 -43022.2211 -64132.5541 21110.3331 300.64 -65.57
509 -43029.4147 -64036.3246 21006.9098 299.16 29.44
510 -43068.2955 -64080.3930 21012.0975 299.24 -99.59
511 -43056.7569 -64048.4390 20991.6821 298.95 -206.81
512 -43054.5048 -64076.4865 21021.9818 299.38 -57.09
513 -43046.7097 -64026.6138 20979.9040 298.78 127.31
514 -43046.6121 -64006.1423 20959.5302 298.49 164.75
515 -43050.5175 -64046.1840 20995.6665 299.00 -16.22
516 -43053.0316 -63981.5953 20928.5636 298.05 -119.14
517 -43038.7441 -63981.9583 20943.2142 298.26 -62.35
518 -43041.3275 -63943.6689 20902.3414 297.67 1.79
519 -43049.3657 -63962.4938 20913.1280 297.83 -12.22
520 -43024.7914 -64033.3505 21008.5591 299.19 -159.61
521 -43023.5292 -64033.6499 21010.1207 299.21 -216.30
522 -43029.7909 -64083.5026 21053.7117 299.83 -176.37
523 -43032.5719 -64084.3737 21051.8018 299.80 -184.20
524 -43037.3592 -64115.1919 21077.8327 300.17 -220.59
525 -43040.0778 -64175.3296 21135.2518 300.99 -260.60
526 -43027.1558 -64156.0558 21128.9000 300.90 -188.81
527 -42986.9230 -64181.6985 21194.7755 301.84 -97.84
528 -42961.9913 -64119.0083 21157.0169 301.30 -65.39
529 -42979.7146 -64192.6683 21212.9537 302.10 -101.27
530 -43006.4997 -64132.7155 21126.2158 300.86 -127.42
531 -43032.6849 -64113.2149 21080.5300 300.21 -1.82
532 -43033.1850 -64131.6333 21098.4483 300.47 43.42
533 -42999.4531 -64049.4707 21050.0175 299.78 67.51
534 -43005.2208 -64144.6118 21139.3910 301.05 -53.04
535 -42990.2801 -64113.5087 21123.2285 300.82 -198.51
536 -42993.7779 -64109.7144 21115.9365 300.72 -183.51
537 -42987.7624 -64090.0586 21102.2962 300.52 -100.89
538 -42985.3251 -64105.5354 21120.2103 300.78 -51.42
539 -42987.5288 -64145.7299 21158.2011 301.32 -164.09
540 -42983.5992 -64206.2586 21222.6594 302.24 -284.44
541 -42993.0685 -64241.4381 21248.3696 302.60 -308.33
542 -42989.2282 -64146.2228 21156.9946 301.30 -179.02
543 -42977.4217 -64150.5209 21173.0991 301.53 -84.76
544 -42981.4610 -64158.0689 21176.6079 301.58 -155.09
545 -42974.6690 -64113.6556 21138.9866 301.04 -142.22
546 -42974.7162 -64165.8785 21191.1623 301.79 -41.67
547 -42999.1242 -64097.2197 21098.0956 300.46 56.04
548 -43011.5476 -64087.9037 21076.3561 300.15 95.67
549 -43007.1352 -64048.5010 21041.3658 299.65 36.68
550 -43009.1653 -63994.7403 20985.5750 298.86 120.15
551 -43010.2217 -64012.3033 21002.0816 299.09 244.61
552 -43003.5469 -63989.3926 20985.8457 298.86 279.85
553 -43019.8426 -64045.0217 21025.1791 299.42 119.95
554 -43019.2974 -63973.3777 20954.0804 298.41 -21.02
555 -42969.1383 -64011.1852 21042.0469 299.66 52.17
556 -42951.0282 -63985.5031 21034.4749 299.56 195.43
557 -42948.8211 -63951.3977 21002.5766 299.10 223.44
558 -42959.4251 -63996.1268 21036.7016 299.59 -100.76
559 -42934.3063 -63896.0281 20961.7218 298.52 -303.73
560 -42892.0095 -63989.3943 21097.3848 300.45 -165.60
561 -42894.5516 -63987.6162 21093.0646 300.39 83.46
562 -42895.3918 -64086.8325 21191.4407 301.79 86.82
563 -42922.5837 -64076.2422 21153.6586 301.25 -252.97
564 -42906.1736 -64127.8651 21221.6915 302.22 -352.51
565 -42900.3606 -64145.8671 21245.5065 302.56 -66.12
566 -42910.2580 -64134.4172 21224.1592 302.26 341.48
567 -42911.5407 -64246.3986 21334.8578 303.83 222.26
568 -42894.2086 -64060.9539 21166.7453 301.44 -96.54
569 -42906.5459 -64110.9838 21204.4380 301.98 -93.55
570 -42916.5042 -64019.9558 21103.4516 300.54 206.73
571 -42918.1479 -64018.6680 21100.5202 300.50 484.79
572 -42919.7833 -64098.1124 21178.3291 301.60 174.84
573 -42927.8022 -64056.8428 21129.0406 300.90 -167.50
574 -42920.6202 -64148.5166 21227.8964 302.31 -149.85
575 -42921.0629 -64069.6526 21148.5897 301.18 154.93
576 -42924.6772 -64205.4673 21280.7901 303.06 150.82
577 -42931.8562 -64152.8297 21220.9735 302.21 -299.61
578 -42937.4240 -64181.1011 21243.6770 302.54 -459.77
579 -42923.0912 -64199.8977 21276.8065 303.01 -215.19
580 -42923.1326 -64109.0633 21185.9307 301.71 238.65
581 -42946.8045 -64269.2063 21322.4018 303.66 92.32
582 -42943.9183 -64125.3866 21181.4683 301.65 -349.04
583 -42939.3636 -64205.5211 21266.1575 302.86 -361.57
584 -42934.2173 -64115.8416 21181.6243 301.65 76.06
585 -42954.9457 -64108.7207 21153.7750 301.25 533.01
586 -42996.5973 -64151.6073 21155.0100 301.27 253.37
587 -43004.3761 -64045.2973 21040.9212 299.65 -169.00
588 -42987.3952 -64117.6703 21130.2750 300.92 -155.08
589 -42988.2059 -63963.7532 20975.5473 298.72 349.22
590 -43000.5335 -64087.5253 21086.9918 300.30 627.04
591 -43013.7788 -64060.5096 21046.7308 299.73 212.30
592 -43023.0299 -64063.8643 21040.8344 299.65 -164.64
593 -43022.9473 -64143.8571 21120.9099 300.79 -181.40
594 -42999.2496 -64008.3113 21009.0617 299.19 263.07
595 -43006.4378 -64117.4133 21110.9755 300.65 404.84
596 -43012.7944 -64053.1331 21040.3387 299.64 23.07
597 -43026.4162 -64099.6353 21073.2191 300.11 -226.11
598 -43014.2605 -64083.7362 21069.4756 300.05 -89.65
599 -43006.3641 -64041.5979 21035.2338 299.57 294.43
600 -43027.2302 -64141.3695 21114.1393 300.69 207.63
Average Values for the last 100 out of 600 Dynamics Steps
Simulation Time 1.2000 Picosecond
Total Energy -42991.1710 Kcal/mole (+/- 53.4696)
Potential Energy -64086.7837 Kcal/mole (+/- 72.0286)
Kinetic Energy 21095.6127 Kcal/mole (+/- 97.1642)
Temperature 300.43 Kelvin (+/- 1.38)
Pressure -27.31 Atmosphere (+/- 210.27)
Density 0.9957 Grams/cc (+/- 0.0000)
==================================
Ave time for pos./vel. update = 0.001259 seconds 0.671%
Ave time for reneigh = 0.001499 seconds 0.800%
Ave time for pos. comms. = 0.003753 seconds 2.001%
Ave time for param regeneration = 0.003385 seconds 1.805%
Ave time in gradient routines = 0.157095 seconds 83.769%
Ave time for neighbor lists = 0.006707 seconds 3.576%
Ave time for energy reduction = 0.002360 seconds 1.259%
Ave time for Temp/Press control = 0.001954 seconds 1.042%
Ave time for forces comms. = 0.009512 seconds 5.072%
Ave time per step = 0.187533 seconds 100.000%
ns per day: 0.9214
==================================
MD Step E Total E Potential E Kinetic Temp Pres
601 -43033.2463 -64088.9005 21055.6542 299.86 -127.90
602 -43035.5655 -64195.7393 21160.1737 301.35 -201.72
603 -43051.3062 -64120.9570 21069.6509 300.06 106.50
604 -43057.8451 -64114.2198 21056.3748 299.87 464.38
605 -43066.7834 -64126.2591 21059.4757 299.91 266.03
606 -43053.3162 -64019.8855 20966.5692 298.59 -8.10
607 -43065.7952 -64119.3608 21053.5656 299.83 69.75
608 -43072.7570 -64045.9505 20973.1934 298.68 434.27
609 -43076.1686 -64051.5619 20975.3934 298.71 576.95
610 -43081.5001 -64085.7568 21004.2567 299.13 195.18
611 -43062.4867 -64082.0583 21019.5716 299.34 -134.07
612 -43089.9756 -64134.7484 21044.7728 299.70 -72.65
613 -43104.7347 -64084.2494 20979.5148 298.77 251.76
614 -43131.0755 -64155.0264 21023.9509 299.41 270.15
615 -43143.8604 -64119.8646 20976.0042 298.72 -96.30
616 -43118.3308 -64138.7552 21020.4244 299.36 -304.02
617 -43102.1860 -64152.9478 21050.7618 299.79 -218.68
618 -43064.5167 -64058.0602 20993.5436 298.97 99.92
619 -43057.2888 -64158.2815 21100.9927 300.50 165.65
620 -43068.2369 -64141.2072 21072.9703 300.10 -79.88
621 -43066.8264 -64181.0028 21114.1764 300.69 -222.91
622 -43036.4701 -64154.2830 21117.8128 300.74 -167.84
623 -43019.2118 -64056.4492 21037.2374 299.60 126.88
624 -43026.3524 -64127.8067 21101.4544 300.51 186.51
625 -43014.9322 -64055.0935 21040.1613 299.64 18.13
626 -43025.7780 -64091.4148 21065.6368 300.00 -105.54
627 -43051.6522 -63973.2984 20921.6462 297.95 7.52
628 -43062.7228 -63953.4434 20890.7206 297.51 208.90
629 -43061.6787 -63878.5006 20816.8219 296.46 110.91
630 -43048.8365 -63870.8261 20821.9896 296.53 -45.42
631 -43059.0354 -63994.5363 20935.5009 298.15 -150.68
632 -43051.8083 -63912.5117 20860.7034 297.08 53.47
633 -43067.1835 -64061.7167 20994.5332 298.99 157.55
634 -43076.5897 -64043.0684 20966.4787 298.59 -107.86
635 -43084.0127 -64132.4853 21048.4725 299.76 -339.46
636 -43069.5999 -64182.2757 21112.6758 300.67 -292.01
637 -43073.9323 -64180.2582 21106.3259 300.58 74.81
638 -43072.0035 -64239.8987 21167.8953 301.46 128.57
639 -43105.4292 -64132.6856 21027.2565 299.45 -192.43
640 -43110.5444 -64235.7282 21125.1839 300.85 -484.24
641 -43110.4845 -64152.3717 21041.8872 299.66 -336.15
642 -43097.3309 -64238.9285 21141.5976 301.08 44.80
643 -43115.8350 -64224.0650 21108.2300 300.61 -69.13
644 -43104.7119 -64198.0945 21093.3826 300.39 -430.41
645 -43111.7917 -64285.1362 21173.3445 301.53 -700.57
646 -43113.6180 -64258.8336 21145.2156 301.13 -422.28
647 -43090.3740 -64369.6081 21279.2341 303.04 -67.73
648 -43124.7887 -64259.4839 21134.6952 300.98 -179.03
649 -43124.3258 -64273.3939 21149.0681 301.19 -467.38
650 -43143.8064 -64218.4105 21074.6041 300.13 -520.25
651 -43142.7212 -64252.6504 21109.9292 300.63 -152.44
652 -43129.6994 -64294.6235 21164.9242 301.41 6.14
653 -43141.2700 -64221.6948 21080.4249 300.21 -157.85
654 -43149.2983 -64325.1034 21175.8051 301.57 -452.49
655 -43148.0289 -64257.8569 21109.8279 300.63 -308.43
656 -43142.3780 -64382.7762 21240.3982 302.49 30.07
657 -43156.6472 -64295.1432 21138.4960 301.04 -5.45
658 -43167.3707 -64295.5037 21128.1330 300.89 -290.84
659 -43169.2916 -64299.2955 21130.0039 300.92 -499.17
660 -43184.0511 -64276.6487 21092.5975 300.38 -173.61
661 -43188.2922 -64361.5858 21173.2936 301.53 84.99
662 -43214.6993 -64214.4237 20999.7245 299.06 -99.24
663 -43219.8067 -64259.8087 21040.0020 299.63 -466.10
664 -43218.4803 -64161.1433 20942.6630 298.25 -508.85
665 -43222.3938 -64229.3932 21006.9994 299.16 -98.99
666 -43226.2348 -64225.3986 20999.1638 299.05 25.89
667 -43232.9804 -64185.3517 20952.3713 298.39 -270.16
668 -43226.8144 -64275.3721 21048.5577 299.76 -674.91
669 -43249.7353 -64199.2531 20949.5179 298.35 -552.55
670 -43211.7521 -64327.8320 21116.0800 300.72 -160.01
671 -43224.1893 -64273.4826 21049.2933 299.77 -148.52
672 -43239.9938 -64262.4320 21022.4382 299.38 -446.04
673 -43264.4601 -64297.0628 21032.6027 299.53 -758.46
674 -43234.1472 -64266.3611 21032.2139 299.52 -523.12
675 -43208.5611 -64261.4597 21052.8986 299.82 -118.88
676 -43242.7792 -64152.0456 20909.2665 297.77 -62.54
677 -43241.2933 -64219.4467 20978.1535 298.75 -415.64
678 -43251.4427 -64208.2514 20956.8087 298.45 -663.83
679 -43255.8978 -64353.8522 21097.9544 300.46 -458.77
680 -43261.4847 -64339.3366 21077.8520 300.17 -178.09
681 -43280.2662 -64280.8419 21000.5757 299.07 -199.28
682 -43289.4252 -64323.4906 21034.0654 299.55 -662.71
683 -43248.7620 -64281.0553 21032.2933 299.52 -847.01
684 -43236.4566 -64342.7742 21106.3176 300.58 -553.45
685 -43219.2385 -64229.8954 21010.6569 299.22 -191.87
686 -43205.1043 -64217.8589 21012.7546 299.25 -212.41
687 -43203.9574 -64173.9512 20969.9938 298.64 -562.46
688 -43215.0524 -64284.0349 21068.9825 300.05 -623.36
689 -43195.7057 -64305.6089 21109.9032 300.63 -350.80
690 -43185.9555 -64272.2796 21086.3241 300.29 -62.43
691 -43197.1963 -64351.4140 21154.2178 301.26 -251.16
692 -43215.8520 -64243.2877 21027.4356 299.46 -549.03
693 -43189.5520 -64420.9638 21231.4118 302.36 -573.31
694 -43148.5603 -64382.8234 21234.2631 302.40 -342.69
695 -43129.8159 -64298.6221 21168.8061 301.47 -104.19
696 -43126.9194 -64323.5502 21196.6308 301.87 -325.05
697 -43130.7151 -64334.2784 21203.5634 301.96 -533.56
698 -43149.3449 -64442.2107 21292.8658 303.24 -451.43
699 -43146.5474 -64361.9965 21215.4491 302.13 -150.87
700 -43155.7300 -64354.7460 21199.0160 301.90 -70.28
Average Values for the last 100 out of 700 Dynamics Steps
Simulation Time 1.4000 Picosecond
Total Energy -43138.9499 Kcal/mole (+/- 72.7663)
Potential Energy -64203.2967 Kcal/mole (+/- 117.3937)
Kinetic Energy 21064.3468 Kcal/mole (+/- 91.8968)
Temperature 299.98 Kelvin (+/- 1.31)
Pressure -186.41 Atmosphere (+/- 281.62)
Density 0.9957 Grams/cc (+/- 0.0000)
==================================
Ave time for pos./vel. update = 0.001131 seconds 0.606%
Ave time for reneigh = 0.001510 seconds 0.809%
Ave time for pos. comms. = 0.003753 seconds 2.010%
Ave time for param regeneration = 0.003381 seconds 1.810%
Ave time in gradient routines = 0.156461 seconds 83.782%
Ave time for neighbor lists = 0.006721 seconds 3.599%
Ave time for energy reduction = 0.002612 seconds 1.399%
Ave time for Temp/Press control = 0.001957 seconds 1.048%
Ave time for forces comms. = 0.009214 seconds 4.934%
Ave time per step = 0.186749 seconds 100.000%
ns per day: 0.9253
==================================
MD Step E Total E Potential E Kinetic Temp Pres
701 -43157.4476 -64218.9618 21061.5142 299.94 -314.64
702 -43148.7141 -64282.7239 21134.0099 300.97 -423.75
703 -43160.3285 -64316.3197 21155.9912 301.29 -288.96
704 -43163.2422 -64263.4820 21100.2397 300.49 -39.48
705 -43179.9880 -64218.3505 21038.3626 299.61 -108.96
706 -43155.2483 -64170.1070 21014.8587 299.28 -360.98
707 -43173.8777 -64241.0831 21067.2054 300.02 -463.88
708 -43175.8601 -64230.6737 21054.8136 299.85 -274.10
709 -43168.7450 -64127.4247 20958.6797 298.48 -40.29
710 -43193.2107 -64053.5413 20860.3306 297.08 -112.18
711 -43212.7706 -64057.2392 20844.4686 296.85 -379.76
712 -43197.2481 -64125.6797 20928.4315 298.05 -471.09
713 -43169.5341 -64144.2662 20974.7321 298.71 -223.91
714 -43171.6838 -64070.7172 20899.0334 297.63 5.28
715 -43185.4673 -63998.5021 20813.0348 296.40 -106.87
716 -43202.6025 -64046.6455 20844.0430 296.84 -363.81
717 -43184.1773 -64127.9338 20943.7565 298.26 -331.29
718 -43158.8612 -64140.0858 20981.2245 298.80 -32.64
719 -43192.1481 -64160.8683 20968.7202 298.62 112.94
720 -43185.0107 -64138.3631 20953.3524 298.40 -79.03
721 -43177.1352 -64190.3031 21013.1679 299.25 -299.43
722 -43156.3208 -64264.2558 21107.9351 300.60 -236.76
723 -43138.5375 -64237.8830 21099.3455 300.48 41.75
724 -43119.8092 -64207.8494 21088.0402 300.32 82.15
725 -43134.9034 -64120.8839 20985.9805 298.87 -150.62
726 -43124.0492 -64104.3314 20980.2822 298.78 -263.36
727 -43122.2361 -64142.6516 21020.4156 299.36 -132.52
728 -43133.6511 -64072.1226 20938.4714 298.19 144.99
729 -43130.6574 -64074.5516 20943.8942 298.27 160.55
730 -43108.7144 -64064.5716 20955.8573 298.44 -55.43
731 -43091.1299 -64193.5497 21102.4199 300.52 -196.97
732 -43088.3225 -64208.9583 21120.6358 300.78 -176.10
733 -43079.8880 -64237.0872 21157.1993 301.30 -80.74
734 -43093.5159 -64198.4042 21104.8883 300.56 -195.84
735 -43062.5545 -64132.0782 21069.5236 300.06 -354.23
736 -43052.5434 -64198.5405 21145.9971 301.14 -438.93
737 -43038.6780 -64029.2258 20990.5478 298.93 -277.31
738 -43027.0059 -64031.0870 21004.0812 299.12 -116.25
739 -43042.1818 -63901.3806 20859.1988 297.06 -161.37
740 -43039.0422 -63953.5126 20914.4704 297.85 -168.97
741 -43023.7486 -64073.0669 21049.3183 299.77 -147.47
742 -43020.6602 -64061.0167 21040.3565 299.64 85.32
743 -43038.9102 -64133.5006 21094.5904 300.41 65.75
744 -43057.3110 -64027.1398 20969.8288 298.64 -125.27
745 -43045.2431 -64161.9764 21116.7333 300.73 -188.45
746 -43042.3285 -64073.4618 21031.1333 299.51 13.86
747 -43039.6327 -64200.0726 21160.4399 301.35 228.86
748 -43019.5125 -64110.2200 21090.7075 300.36 -7.45
749 -43023.6309 -64121.8785 21098.2476 300.46 -268.80
750 -42986.9934 -64248.6385 21261.6451 302.79 -377.11
751 -42982.0338 -64119.8901 21137.8564 301.03 -31.01
752 -42981.4267 -64307.9934 21326.5667 303.72 59.14
753 -43000.0920 -64113.0440 21112.9520 300.67 -283.35
754 -43006.7557 -64144.7013 21137.9456 301.03 -503.41
755 -42994.9994 -64131.5765 21136.5771 301.01 -458.45
756 -42993.2571 -64177.6478 21184.3906 301.69 -79.78
757 -43008.9265 -64257.4333 21248.5067 302.60 -39.49
758 -42998.7581 -64177.2807 21178.5226 301.61 -187.14
759 -42988.9240 -64343.8714 21354.9473 304.12 -375.08
760 -43019.0615 -64208.8871 21189.8256 301.77 -236.67
761 -43041.3955 -64389.0048 21347.6093 304.02 44.24
762 -43038.9089 -64319.5611 21280.6522 303.06 -57.45
763 -43035.6574 -64195.1800 21159.5226 301.34 -212.06
764 -43038.4098 -64168.6507 21130.2409 300.92 -392.81
765 -43011.7153 -63942.2323 20930.5170 298.08 -160.93
766 -43003.2909 -64074.5572 21071.2663 300.08 18.16
767 -42997.4272 -63954.5513 20957.1241 298.45 -164.12
768 -43017.8382 -64062.2318 21044.3936 299.70 -425.01
769 -42977.2619 -64026.8228 21049.5609 299.77 -523.33
770 -42992.5543 -64070.4743 21077.9200 300.17 -227.62
771 -43005.0314 -64148.2849 21143.2535 301.11 -225.20
772 -42993.5822 -64045.9949 21052.4126 299.81 -533.22
773 -42975.3438 -64151.3950 21176.0512 301.57 -870.04
774 -42965.2066 -63975.3261 21010.1195 299.21 -682.02
775 -42959.7022 -64076.9076 21117.2054 300.73 -227.91
776 -42956.1360 -64078.6648 21122.5288 300.81 -320.99
777 -42939.9180 -64049.2896 21109.3717 300.62 -689.95
778 -42936.0919 -64095.4146 21159.3226 301.33 -895.54
779 -42932.1020 -64052.7523 21120.6503 300.78 -415.82
780 -42952.5587 -64172.9817 21220.4230 302.20 53.45
781 -42928.3849 -64130.4829 21202.0981 301.94 -158.75
782 -42955.7782 -64203.3193 21247.5411 302.59 -745.88
783 -42919.5780 -64161.4737 21241.8957 302.51 -891.03
784 -42913.8354 -64163.9527 21250.1173 302.63 -336.66
785 -42928.4717 -64228.5557 21300.0840 303.34 -14.01
786 -42894.0401 -64190.9005 21296.8604 303.29 -327.54
787 -42905.4639 -64229.3716 21323.9076 303.68 -900.04
788 -42944.5346 -64146.0597 21201.5250 301.93 -943.24
789 -42977.4847 -64166.0818 21188.5972 301.75 -422.84
790 -42971.2283 -64188.4678 21217.2395 302.16 -184.76
791 -42989.4969 -64191.2555 21201.7586 301.94 -574.09
792 -42985.1995 -64206.7374 21221.5379 302.22 -1081.23
793 -42983.8899 -64127.7047 21143.8149 301.11 -1009.22
794 -42992.6757 -64130.7573 21138.0817 301.03 -510.17
795 -43012.7615 -64122.7318 21109.9703 300.63 -351.22
796 -43020.1723 -64136.7919 21116.6196 300.73 -714.46
797 -43039.2383 -64155.5898 21116.3515 300.72 -1038.14
798 -43045.7094 -64140.5391 21094.8296 300.42 -730.78
799 -43031.3222 -64162.1854 21130.8632 300.93 -214.00
800 -43005.9161 -64209.1892 21203.2731 301.96 -201.90
Average Values for the last 100 out of 800 Dynamics Steps
Simulation Time 1.6000 Picosecond
Total Energy -43049.8456 Kcal/mole (+/- 84.1238)
Potential Energy -64143.3192 Kcal/mole (+/- 87.9708)
Kinetic Energy 21093.4736 Kcal/mole (+/- 118.0019)
Temperature 300.40 Kelvin (+/- 1.68)
Pressure -282.87 Atmosphere (+/- 284.22)
Density 0.9957 Grams/cc (+/- 0.0000)
==================================
Ave time for pos./vel. update = 0.001137 seconds 0.620%
Ave time for reneigh = 0.001505 seconds 0.821%
Ave time for pos. comms. = 0.003759 seconds 2.050%
Ave time for param regeneration = 0.003382 seconds 1.845%
Ave time in gradient routines = 0.153837 seconds 83.921%
Ave time for neighbor lists = 0.006718 seconds 3.665%
Ave time for energy reduction = 0.002048 seconds 1.117%
Ave time for Temp/Press control = 0.001959 seconds 1.069%
Ave time for forces comms. = 0.008958 seconds 4.887%
Ave time per step = 0.183312 seconds 100.000%
ns per day: 0.9427
==================================
MD Step E Total E Potential E Kinetic Temp Pres
801 -43008.3588 -64265.1451 21256.7862 302.72 -690.07
802 -43007.5463 -64236.5455 21228.9993 302.33 -875.68
803 -43002.6078 -64230.1668 21227.5590 302.31 -433.91
804 -43010.2716 -64187.3667 21177.0951 301.59 -72.57
805 -43040.6441 -64146.8603 21106.2163 300.58 -298.86
806 -43038.3830 -64177.6004 21139.2174 301.05 -835.98
807 -43053.1078 -64116.5126 21063.4048 299.97 -879.22
808 -43017.4977 -64117.7406 21100.2428 300.49 -333.20
809 -43030.0815 -64065.3115 21035.2300 299.57 -51.00
810 -43056.6227 -64044.7791 20988.1564 298.90 -410.57
811 -43060.3770 -64099.5994 21039.2224 299.62 -924.83
812 -43042.1383 -64130.2920 21088.1537 300.32 -830.42
813 -43034.5975 -64185.2860 21150.6885 301.21 -287.93
814 -43038.0511 -64139.7290 21101.6779 300.51 -64.73
815 -43073.6685 -64115.4394 21041.7709 299.66 -459.33
816 -43088.9772 -64126.8074 21037.8302 299.60 -885.01
817 -43086.2643 -64091.4075 21005.1432 299.14 -654.08
818 -43072.3624 -64127.2812 21054.9189 299.85 -111.37
819 -43065.4495 -64055.5569 20990.1074 298.92 6.19
820 -43103.5199 -64041.8956 20938.3758 298.19 -439.10
821 -43109.7763 -64074.0784 20964.3020 298.56 -832.98
822 -43096.7749 -64057.5885 20960.8136 298.51 -543.24
823 -43122.6815 -64146.8483 21024.1668 299.41 -106.72
824 -43146.9338 -64155.9859 21009.0520 299.19 -180.03
825 -43152.5307 -64236.8492 21084.3185 300.27 -684.17
826 -43143.8784 -64227.4969 21083.6185 300.26 -928.76
827 -43158.1878 -64319.4279 21161.2401 301.36 -560.36
828 -43137.0298 -64296.4428 21159.4129 301.34 -173.38
829 -43124.2934 -64290.5704 21166.2770 301.43 -296.91
830 -43121.4386 -64265.8725 21144.4339 301.12 -770.81
831 -43118.4277 -64170.5882 21052.1605 299.81 -776.10
832 -43116.7805 -64167.5937 21050.8132 299.79 -290.95
833 -43087.2886 -64128.0990 21040.8104 299.65 23.32
834 -43085.0835 -64154.9670 21069.8835 300.06 -253.09
835 -43091.6199 -64145.9564 21054.3365 299.84 -658.47
836 -43078.1962 -64190.4832 21112.2870 300.66 -567.55
837 -43066.2824 -64146.3728 21080.0904 300.21 -179.96
838 -43077.9553 -64127.8032 21049.8479 299.77 -41.78
839 -43043.7838 -64183.8790 21140.0952 301.06 -402.36
840 -43030.0881 -64176.3884 21146.3003 301.15 -649.85
841 -43046.7468 -64269.8007 21223.0539 302.24 -441.53
842 -43050.5387 -64202.2996 21151.7609 301.23 -98.07
843 -43034.8265 -64232.3041 21197.4776 301.88 -68.23
844 -43040.4043 -64193.0224 21152.6181 301.24 -407.97
845 -43036.8803 -64191.6576 21154.7773 301.27 -514.01
846 -43020.4534 -64223.7029 21203.2495 301.96 -292.98
847 -43033.9475 -64120.4467 21086.4992 300.30 5.68
848 -43026.9923 -64181.5845 21154.5922 301.27 -179.77
849 -43016.1814 -64095.9131 21079.7317 300.20 -538.99
850 -42985.9253 -64185.7184 21199.7931 301.91 -492.19
851 -42978.6617 -64120.3483 21141.6866 301.08 -226.70
852 -42981.2063 -64097.0067 21115.8004 300.71 -79.46
853 -42978.6453 -64107.1452 21128.4999 300.89 -363.98
854 -42958.6910 -64029.5767 21070.8858 300.07 -539.01
855 -42976.0993 -64117.9268 21141.8274 301.08 -387.39
856 -42969.2218 -64060.3163 21091.0945 300.36 -75.56
857 -42980.3602 -64112.8561 21132.4959 300.95 -10.64
858 -43012.0063 -64123.3957 21111.3895 300.65 -282.09
859 -43012.3891 -64183.9047 21171.5156 301.51 -472.27
860 -43030.0085 -64199.5613 21169.5528 301.48 -451.27
861 -43027.3487 -64184.8997 21157.5510 301.31 -260.39
862 -43010.9453 -64155.5443 21144.5990 301.12 -242.99
863 -43002.2390 -64102.1850 21099.9459 300.49 -348.90
864 -42995.4394 -64153.0359 21157.5964 301.31 -443.63
865 -42997.1018 -64091.6014 21094.4996 300.41 -394.99
866 -43000.0378 -64098.2699 21098.2321 300.46 -256.19
867 -42988.8448 -64022.0569 21033.2120 299.54 -243.36
868 -42992.0060 -63978.6386 20986.6326 298.87 -271.20
869 -43006.8049 -64011.7692 21004.9643 299.14 -253.53
870 -43023.4408 -64064.5363 21041.0955 299.65 -207.41
871 -43050.3628 -64094.8447 21044.4819 299.70 -279.18
872 -43114.0585 -64059.4018 20945.3433 298.29 -369.51
873 -43124.1429 -64109.3361 20985.1932 298.85 -370.92
874 -43137.3363 -64113.7593 20976.4229 298.73 -195.91
875 -43118.2487 -64202.4987 21084.2500 300.26 -63.56
876 -43123.2584 -64126.6828 21003.4244 299.11 -224.63
877 -43160.2184 -64036.6998 20876.4814 297.31 -363.67
878 -43178.4122 -64018.9067 20840.4945 296.79 -312.83
879 -43151.8494 -64019.9387 20868.0893 297.19 -53.41
880 -43155.9898 -64136.6737 20980.6839 298.79 30.00
881 -43170.7191 -64119.1806 20948.4615 298.33 -185.75
882 -43157.5468 -64183.5376 21025.9909 299.44 -437.62
883 -43162.9479 -64146.7660 20983.8181 298.83 -479.49
884 -43138.5954 -64222.1062 21083.5108 300.25 -294.97
885 -43137.4587 -64320.5613 21183.1027 301.67 -306.15
886 -43125.5667 -64167.0532 21041.4865 299.66 -340.22
887 -43096.4899 -64213.5204 21117.0305 300.73 -367.81
888 -43101.8942 -64085.7464 20983.8522 298.84 -263.49
889 -43118.3111 -64162.6541 21044.3430 299.70 -70.11
890 -43132.2892 -64178.4065 21046.1173 299.72 -92.49
891 -43119.7176 -64197.4459 21077.7283 300.17 -95.81
892 -43132.7968 -64190.5456 21057.7488 299.89 -104.50
893 -43123.4950 -64142.7345 21019.2395 299.34 95.58
894 -43127.0892 -64279.0559 21151.9667 301.23 61.96
895 -43131.9878 -64162.4974 21030.5096 299.50 -180.67
896 -43129.7322 -64256.8157 21127.0834 300.87 -333.79
897 -43162.5085 -64165.0951 21002.5865 299.10 -279.40
898 -43134.0057 -64123.3293 20989.3235 298.91 -17.71
899 -43155.7126 -64170.7688 21015.0562 299.28 -117.11
900 -43148.0111 -64130.4822 20982.4711 298.82 -406.13
Average Values for the last 100 out of 900 Dynamics Steps
Simulation Time 1.8000 Picosecond
Total Energy -43072.7471 Kcal/mole (+/- 59.4886)
Potential Energy -64148.1268 Kcal/mole (+/- 70.4495)
Kinetic Energy 21075.3798 Kcal/mole (+/- 81.4980)
Temperature 300.14 Kelvin (+/- 1.16)
Pressure -336.64 Atmosphere (+/- 247.92)
Density 0.9957 Grams/cc (+/- 0.0000)
==================================
Ave time for pos./vel. update = 0.001133 seconds 0.594%
Ave time for reneigh = 0.001506 seconds 0.790%
Ave time for pos. comms. = 0.003812 seconds 1.999%
Ave time for param regeneration = 0.003526 seconds 1.849%
Ave time in gradient routines = 0.160395 seconds 84.115%
Ave time for neighbor lists = 0.006737 seconds 3.533%
Ave time for energy reduction = 0.002151 seconds 1.128%
Ave time for Temp/Press control = 0.001963 seconds 1.029%
Ave time for forces comms. = 0.009452 seconds 4.957%
Ave time per step = 0.190685 seconds 100.000%
ns per day: 0.9062
==================================
MD Step E Total E Potential E Kinetic Temp Pres
901 -43159.8361 -64166.8018 21006.9657 299.16 -580.20
902 -43165.6770 -64110.4248 20944.7479 298.28 -406.01
903 -43167.6803 -64174.9546 21007.2743 299.17 -237.70
904 -43173.3182 -64113.8478 20940.5296 298.22 -362.23
905 -43187.9328 -64140.2898 20952.3570 298.39 -604.29
906 -43181.8925 -64159.6876 20977.7951 298.75 -712.87
907 -43186.3218 -64196.5640 21010.2421 299.21 -535.53
908 -43170.2738 -64313.2312 21142.9574 301.10 -442.58
909 -43178.1164 -64325.4206 21147.3042 301.16 -550.29
910 -43186.4753 -64270.3216 21083.8463 300.26 -642.64
911 -43163.6019 -64213.8697 21050.2679 299.78 -578.40
912 -43150.2820 -64161.0494 21010.7674 299.22 -388.45
913 -43149.1431 -64186.2017 21037.0586 299.59 -344.43
914 -43166.6347 -64192.0185 21025.3838 299.43 -552.62
915 -43164.1910 -64148.3604 20984.1694 298.84 -625.74
916 -43137.1504 -64100.0779 20962.9275 298.54 -440.66
917 -43133.0413 -64139.6836 21006.6422 299.16 -299.99
918 -43147.2600 -64231.1002 21083.8402 300.26 -473.36
919 -43145.0264 -64182.5013 21037.4749 299.60 -704.03
920 -43135.1427 -64221.8661 21086.7234 300.30 -698.97
921 -43134.5694 -64150.1758 21015.6064 299.29 -432.57
922 -43142.8965 -64158.8212 21015.9247 299.29 -252.49
923 -43183.4595 -64211.3597 21027.9002 299.46 -521.81
924 -43164.4528 -64179.3775 21014.9246 299.28 -781.37
925 -43185.3145 -64209.3460 21024.0315 299.41 -718.19
926 -43184.8750 -64181.7022 20996.8271 299.02 -411.00
927 -43180.9996 -64239.5279 21058.5283 299.90 -290.42
928 -43191.8508 -64219.2884 21027.4376 299.46 -503.59
929 -43178.5484 -64201.6428 21023.0944 299.39 -656.76
930 -43174.2505 -64163.8228 20989.5724 298.92 -500.54
931 -43162.2305 -64140.6546 20978.4241 298.76 -141.76
932 -43138.0643 -64194.2377 21056.1733 299.86 -83.90
933 -43137.6708 -64164.6046 21026.9338 299.45 -321.46
934 -43151.2963 -64173.7008 21022.4045 299.38 -454.31
935 -43169.5496 -64145.2986 20975.7491 298.72 -292.23
936 -43160.2939 -64128.3130 20968.0191 298.61 -20.79
937 -43193.4562 -64176.3936 20982.9374 298.82 -127.86
938 -43171.9186 -64093.5510 20921.6324 297.95 -410.52
939 -43185.5429 -64108.5678 20923.0250 297.97 -445.44
940 -43176.3025 -64084.9201 20908.6176 297.76 -176.21
941 -43183.6929 -64187.5971 21003.9042 299.12 -8.43
942 -43178.3541 -64278.6491 21100.2951 300.49 -339.68
943 -43194.0618 -64243.7105 21049.6486 299.77 -648.90
944 -43188.8547 -64331.2646 21142.4099 301.09 -607.11
945 -43173.0375 -64249.7550 21076.7175 300.16 -357.75
946 -43148.7613 -64375.9508 21227.1894 302.30 -339.35
947 -43162.1906 -64401.1446 21238.9540 302.47 -716.61
948 -43163.7727 -64313.3592 21149.5866 301.20 -868.61
949 -43132.2529 -64275.1721 21142.9192 301.10 -732.92
950 -43148.6902 -64118.7082 20970.0180 298.64 -428.04
951 -43136.3315 -64225.1846 21088.8531 300.33 -435.79
952 -43167.4519 -64181.5021 21014.0502 299.27 -698.51
953 -43172.5141 -64323.7089 21151.1949 301.22 -730.74
954 -43164.5107 -64232.8376 21068.3269 300.04 -526.39
955 -43162.8210 -64173.5056 21010.6846 299.22 -225.48
956 -43190.5606 -64300.9421 21110.3815 300.64 -361.29
957 -43181.9196 -64258.5508 21076.6312 300.16 -512.06
958 -43188.9379 -64454.3553 21265.4175 302.84 -463.40
959 -43166.3619 -64350.1036 21183.7417 301.68 -252.88
960 -43189.5492 -64340.5582 21151.0090 301.22 -145.28
961 -43185.2948 -64309.9818 21124.6870 300.84 -425.34
962 -43194.7161 -64281.6673 21086.9511 300.30 -539.75
963 -43193.0756 -64339.9680 21146.8924 301.16 -357.90
964 -43204.8408 -64265.8834 21061.0426 299.93 -73.69
965 -43210.3182 -64252.8310 21042.5128 299.67 -183.32
966 -43203.6306 -64105.8904 20902.2598 297.67 -518.55
967 -43202.8571 -64195.3368 20992.4797 298.96 -582.59
968 -43214.0223 -64206.4872 20992.4648 298.96 -318.05
969 -43242.8701 -64276.5484 21033.6784 299.54 -42.10
970 -43249.4541 -64294.6324 21045.1783 299.71 -244.55
971 -43256.2407 -64237.7378 20981.4970 298.80 -481.80
972 -43260.8869 -64302.2498 21041.3629 299.65 -432.45
973 -43221.4943 -64234.4281 21012.9337 299.25 -151.03
974 -43242.3306 -64252.6924 21010.3618 299.21 -75.52
975 -43258.1561 -64175.1700 20917.0138 297.88 -277.32
976 -43225.3149 -64229.9703 21004.6555 299.13 -391.38
977 -43209.8709 -64159.4398 20949.5690 298.35 -281.31
978 -43160.4158 -64199.2568 21038.8410 299.62 -95.33
979 -43165.7181 -64217.5621 21051.8440 299.80 -298.00
980 -43159.1331 -64182.6770 21023.5439 299.40 -506.16
981 -43190.4212 -64295.8128 21105.3916 300.57 -532.89
982 -43179.5967 -64237.6932 21058.0965 299.89 -290.21
983 -43167.2905 -64264.9992 21097.7087 300.46 -205.82
984 -43158.8732 -64169.7884 21010.9152 299.22 -480.72
985 -43134.8337 -64189.2006 21054.3669 299.84 -721.99
986 -43117.3158 -64225.2063 21107.8905 300.60 -664.54
987 -43125.0750 -64261.5058 21136.4308 301.01 -275.08
988 -43154.5844 -64280.1160 21125.5317 300.85 -190.70
989 -43190.6831 -64156.8211 20966.1381 298.58 -505.04
990 -43211.6638 -64282.6726 21071.0088 300.08 -838.22
991 -43211.3308 -64264.8820 21053.5512 299.83 -704.43
992 -43199.4026 -64369.2921 21169.8895 301.48 -197.80
993 -43204.0243 -64339.8255 21135.8011 301.00 -88.82
994 -43199.7358 -64228.7037 21028.9679 299.48 -453.82
995 -43199.4920 -64217.5062 21018.0142 299.32 -807.41
996 -43183.0430 -64228.5407 21045.4978 299.71 -602.95
997 -43177.3311 -64265.0739 21087.7429 300.31 -190.69
998 -43191.1613 -64235.2666 21044.1053 299.69 -136.83
999 -43210.5880 -64221.1495 21010.5616 299.22 -433.11
1000 -43192.6701 -64138.2751 20945.6049 298.29 -537.41
Average Values for the last 100 out of 1000 Dynamics Steps
Simulation Time 2.0000 Picosecond
Total Energy -43178.7093 Kcal/mole (+/- 29.3034)
Potential Energy -64222.8288 Kcal/mole (+/- 72.8532)
Kinetic Energy 21044.1196 Kcal/mole (+/- 71.9283)
Temperature 299.69 Kelvin (+/- 1.02)
Pressure -422.58 Atmosphere (+/- 205.74)
Density 0.9957 Grams/cc (+/- 0.0000)
Instantaneous Values for Frame saved at 1000 Dynamics Steps
Current Time 2.0000 Picosecond
Current Potential -64138.2751 Kcal/mole
Lattice Lengths 62.230000 62.230000 62.230000
Lattice Angles 90.000000 90.000000 90.000000
Frame Number 2
Coordinate File dhfr2.002
==================================
Ave time for pos./vel. update = 0.004895 seconds 2.571%
Ave time for reneigh = 0.001503 seconds 0.790%
Ave time for pos. comms. = 0.003751 seconds 1.970%
Ave time for param regeneration = 0.003388 seconds 1.780%
Ave time in gradient routines = 0.156237 seconds 82.068%
Ave time for neighbor lists = 0.006742 seconds 3.541%
Ave time for energy reduction = 0.002587 seconds 1.359%
Ave time for Temp/Press control = 0.002081 seconds 1.093%
Ave time for forces comms. = 0.009182 seconds 4.823%
Ave time per step = 0.190376 seconds 100.000%
ns per day: 0.9077
==================================
TINKER-HP is Exiting following Normal Termination
Test completed, rc=0, ns per day: 0.9077