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jayponderjayponder
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revise 0README and log files for benchmarks and tests
1 parent fbcac75 commit 55ec6f3

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Lines changed: 152 additions & 143 deletions

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‎bench/bench4.log‎

Lines changed: 50 additions & 50 deletions
Original file line numberDiff line numberDiff line change
@@ -57,99 +57,99 @@
5757
Average Values for the Last 1000 Out of 1000 Dynamics Steps
5858

5959
Simulation Time 1.0000 Picosecond
60-
Total Energy -1722.7800 Kcal/mole (+/- 10.5975)
61-
Potential Energy -2097.4906 Kcal/mole (+/- 13.0220)
62-
Kinetic Energy 374.7106 Kcal/mole (+/- 14.6170)
63-
Temperature 291.44 Kelvin (+/- 11.37)
64-
Pressure -116.06 Atmosphere (+/- 596.54)
60+
Total Energy -1709.7571 Kcal/mole (+/- 19.5062)
61+
Potential Energy -2090.5618 Kcal/mole (+/- 18.7687)
62+
Kinetic Energy 380.8046 Kcal/mole (+/- 14.9639)
63+
Temperature 296.41 Kelvin (+/- 11.65)
64+
Pressure 357.01 Atmosphere (+/- 763.52)
6565
Density 0.9972 Grams/cc (+/- 0.0000)
6666

6767
Average Values for the Last 1000 Out of 2000 Dynamics Steps
6868

6969
Simulation Time 2.0000 Picosecond
70-
Total Energy -1705.3983 Kcal/mole (+/- 9.1999)
71-
Potential Energy -2089.1829 Kcal/mole (+/- 12.5328)
72-
Kinetic Energy 383.7846 Kcal/mole (+/- 11.5222)
73-
Temperature 298.50 Kelvin (+/- 8.96)
74-
Pressure 451.40 Atmosphere (+/- 770.29)
70+
Total Energy -1730.6945 Kcal/mole (+/- 24.8282)
71+
Potential Energy -2108.5991 Kcal/mole (+/- 20.2366)
72+
Kinetic Energy 377.9046 Kcal/mole (+/- 11.8466)
73+
Temperature 294.15 Kelvin (+/- 9.22)
74+
Pressure 348.21 Atmosphere (+/- 605.77)
7575
Density 0.9972 Grams/cc (+/- 0.0000)
7676

7777
Average Values for the Last 1000 Out of 3000 Dynamics Steps
7878

7979
Simulation Time 3.0000 Picosecond
80-
Total Energy -1679.6665 Kcal/mole (+/- 16.7392)
81-
Potential Energy -2068.7731 Kcal/mole (+/- 16.3960)
82-
Kinetic Energy 389.1065 Kcal/mole (+/- 14.3163)
83-
Temperature 302.64 Kelvin (+/- 11.13)
84-
Pressure 548.98 Atmosphere (+/- 629.04)
80+
Total Energy -1731.6114 Kcal/mole (+/- 24.4402)
81+
Potential Energy -2102.5731 Kcal/mole (+/- 19.1242)
82+
Kinetic Energy 370.9618 Kcal/mole (+/- 15.8713)
83+
Temperature 288.75 Kelvin (+/- 12.35)
84+
Pressure 630.64 Atmosphere (+/- 587.50)
8585
Density 0.9972 Grams/cc (+/- 0.0000)
8686

8787
Average Values for the Last 1000 Out of 4000 Dynamics Steps
8888

8989
Simulation Time 4.0000 Picosecond
90-
Total Energy -1674.0509 Kcal/mole (+/- 8.4182)
91-
Potential Energy -2060.4563 Kcal/mole (+/- 10.3068)
92-
Kinetic Energy 386.4054 Kcal/mole (+/- 11.5874)
93-
Temperature 300.54 Kelvin (+/- 9.01)
94-
Pressure 330.52 Atmosphere (+/- 653.61)
90+
Total Energy -1694.2151 Kcal/mole (+/- 9.1486)
91+
Potential Energy -2073.4840 Kcal/mole (+/- 11.7558)
92+
Kinetic Energy 379.2688 Kcal/mole (+/- 11.3647)
93+
Temperature 295.21 Kelvin (+/- 8.85)
94+
Pressure 9.07 Atmosphere (+/- 713.15)
9595
Density 0.9972 Grams/cc (+/- 0.0000)
9696

9797
Average Values for the Last 1000 Out of 5000 Dynamics Steps
9898

9999
Simulation Time 5.0000 Picosecond
100-
Total Energy -1662.5212 Kcal/mole (+/- 24.7085)
101-
Potential Energy -2060.8859 Kcal/mole (+/- 17.6125)
102-
Kinetic Energy 398.3647 Kcal/mole (+/- 15.0279)
103-
Temperature 309.84 Kelvin (+/- 11.69)
104-
Pressure 1007.36 Atmosphere (+/- 625.39)
100+
Total Energy -1669.2108 Kcal/mole (+/- 23.5280)
101+
Potential Energy -2052.2710 Kcal/mole (+/- 18.2501)
102+
Kinetic Energy 383.0601 Kcal/mole (+/- 13.4870)
103+
Temperature 298.16 Kelvin (+/- 10.50)
104+
Pressure 193.04 Atmosphere (+/- 718.96)
105105
Density 0.9972 Grams/cc (+/- 0.0000)
106106

107107
Average Values for the Last 1000 Out of 6000 Dynamics Steps
108108

109109
Simulation Time 6.0000 Picosecond
110-
Total Energy -1719.1737 Kcal/mole (+/- 15.8295)
111-
Potential Energy -2097.4564 Kcal/mole (+/- 15.3910)
112-
Kinetic Energy 378.2827 Kcal/mole (+/- 15.2707)
113-
Temperature 294.22 Kelvin (+/- 11.88)
114-
Pressure 933.94 Atmosphere (+/- 760.65)
110+
Total Energy -1652.3481 Kcal/mole (+/- 24.5710)
111+
Potential Energy -2045.5771 Kcal/mole (+/- 19.3201)
112+
Kinetic Energy 393.2289 Kcal/mole (+/- 15.8029)
113+
Temperature 306.08 Kelvin (+/- 12.30)
114+
Pressure 543.50 Atmosphere (+/- 801.34)
115115
Density 0.9972 Grams/cc (+/- 0.0000)
116116

117117
Average Values for the Last 1000 Out of 7000 Dynamics Steps
118118

119119
Simulation Time 7.0000 Picosecond
120-
Total Energy -1703.5212 Kcal/mole (+/- 7.7549)
121-
Potential Energy -2092.1029 Kcal/mole (+/- 14.2887)
122-
Kinetic Energy 388.5817 Kcal/mole (+/- 14.9449)
123-
Temperature 302.23 Kelvin (+/- 11.62)
124-
Pressure 987.28 Atmosphere (+/- 645.07)
120+
Total Energy -1673.9094 Kcal/mole (+/- 20.1571)
121+
Potential Energy -2059.4417 Kcal/mole (+/- 15.1963)
122+
Kinetic Energy 385.5323 Kcal/mole (+/- 16.7146)
123+
Temperature 300.09 Kelvin (+/- 13.01)
124+
Pressure 598.91 Atmosphere (+/- 918.57)
125125
Density 0.9972 Grams/cc (+/- 0.0000)
126126

127127
Average Values for the Last 1000 Out of 8000 Dynamics Steps
128128

129129
Simulation Time 8.0000 Picosecond
130-
Total Energy -1702.2405 Kcal/mole (+/- 18.8152)
131-
Potential Energy -2080.0697 Kcal/mole (+/- 18.2390)
132-
Kinetic Energy 377.8293 Kcal/mole (+/- 12.2391)
133-
Temperature 293.87 Kelvin (+/- 9.52)
134-
Pressure 644.70 Atmosphere (+/- 679.60)
130+
Total Energy -1690.2525 Kcal/mole (+/- 15.9683)
131+
Potential Energy -2073.1844 Kcal/mole (+/- 14.4123)
132+
Kinetic Energy 382.9319 Kcal/mole (+/- 15.4197)
133+
Temperature 298.06 Kelvin (+/- 12.00)
134+
Pressure 439.14 Atmosphere (+/- 973.13)
135135
Density 0.9972 Grams/cc (+/- 0.0000)
136136

137137
Average Values for the Last 1000 Out of 9000 Dynamics Steps
138138

139139
Simulation Time 9.0000 Picosecond
140-
Total Energy -1683.4247 Kcal/mole (+/- 21.5701)
141-
Potential Energy -2070.5114 Kcal/mole (+/- 17.7588)
142-
Kinetic Energy 387.0867 Kcal/mole (+/- 16.3082)
143-
Temperature 301.07 Kelvin (+/- 12.68)
144-
Pressure 555.99 Atmosphere (+/- 660.85)
140+
Total Energy -1687.8322 Kcal/mole (+/- 9.7987)
141+
Potential Energy -2078.2840 Kcal/mole (+/- 14.6504)
142+
Kinetic Energy 390.4518 Kcal/mole (+/- 14.9243)
143+
Temperature 303.92 Kelvin (+/- 11.62)
144+
Pressure 871.99 Atmosphere (+/- 822.66)
145145
Density 0.9972 Grams/cc (+/- 0.0000)
146146

147147
Average Values for the Last 1000 Out of 10000 Dynamics Steps
148148

149149
Simulation Time 10.0000 Picosecond
150-
Total Energy -1693.2905 Kcal/mole (+/- 14.1733)
151-
Potential Energy -2077.7402 Kcal/mole (+/- 16.1085)
152-
Kinetic Energy 384.4497 Kcal/mole (+/- 12.7612)
153-
Temperature 299.01 Kelvin (+/- 9.93)
154-
Pressure 120.86 Atmosphere (+/- 629.23)
150+
Total Energy -1713.5057 Kcal/mole (+/- 21.1676)
151+
Potential Energy -2091.0269 Kcal/mole (+/- 16.9068)
152+
Kinetic Energy 377.5212 Kcal/mole (+/- 11.8751)
153+
Temperature 293.85 Kelvin (+/- 9.24)
154+
Pressure 105.80 Atmosphere (+/- 945.06)
155155
Density 0.9972 Grams/cc (+/- 0.0000)

‎bench/bench5.log‎

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@@ -18,99 +18,99 @@
1818
Average Values for the Last 100 Out of 100 Dynamics Steps
1919

2020
Simulation Time 0.1000 Picosecond
21-
Total Energy -1406.2245 Kcal/mole (+/- 6.8809)
22-
Potential Energy -1978.9091 Kcal/mole (+/- 18.3411)
23-
Kinetic Energy 572.6846 Kcal/mole (+/- 20.8533)
24-
Temperature 296.79 Kelvin (+/- 10.81)
25-
Pressure -828.04 Atmosphere (+/- 2217.87)
21+
Total Energy -1403.5444 Kcal/mole (+/- 4.8837)
22+
Potential Energy -1977.1604 Kcal/mole (+/- 19.0591)
23+
Kinetic Energy 573.6159 Kcal/mole (+/- 18.6748)
24+
Temperature 297.43 Kelvin (+/- 9.68)
25+
Pressure -811.56 Atmosphere (+/- 2235.47)
2626
Density 0.9970 Grams/cc (+/- 0.0000)
2727

2828
Average Values for the Last 100 Out of 200 Dynamics Steps
2929

3030
Simulation Time 0.2000 Picosecond
31-
Total Energy -1393.3614 Kcal/mole (+/- 3.7496)
32-
Potential Energy -1969.6332 Kcal/mole (+/- 12.4714)
33-
Kinetic Energy 576.2718 Kcal/mole (+/- 12.2423)
34-
Temperature 298.65 Kelvin (+/- 6.34)
35-
Pressure -145.36 Atmosphere (+/- 1767.69)
31+
Total Energy -1413.5814 Kcal/mole (+/- 5.2483)
32+
Potential Energy -1980.0118 Kcal/mole (+/- 11.6403)
33+
Kinetic Energy 566.4304 Kcal/mole (+/- 11.6941)
34+
Temperature 293.70 Kelvin (+/- 6.06)
35+
Pressure -280.84 Atmosphere (+/- 1756.37)
3636
Density 0.9970 Grams/cc (+/- 0.0000)
3737

3838
Average Values for the Last 100 Out of 300 Dynamics Steps
3939

4040
Simulation Time 0.3000 Picosecond
41-
Total Energy -1391.7690 Kcal/mole (+/- 9.1899)
42-
Potential Energy -1968.9638 Kcal/mole (+/- 12.1745)
43-
Kinetic Energy 577.1948 Kcal/mole (+/- 16.7005)
44-
Temperature 299.13 Kelvin (+/- 8.65)
45-
Pressure 651.50 Atmosphere (+/- 2159.87)
41+
Total Energy -1400.8195 Kcal/mole (+/- 4.6199)
42+
Potential Energy -1974.6805 Kcal/mole (+/- 11.8114)
43+
Kinetic Energy 573.8610 Kcal/mole (+/- 12.1161)
44+
Temperature 297.56 Kelvin (+/- 6.28)
45+
Pressure 716.90 Atmosphere (+/- 2034.37)
4646
Density 0.9970 Grams/cc (+/- 0.0000)
4747

4848
Average Values for the Last 100 Out of 400 Dynamics Steps
4949

5050
Simulation Time 0.4000 Picosecond
51-
Total Energy -1386.8399 Kcal/mole (+/- 10.0280)
52-
Potential Energy -1964.4224 Kcal/mole (+/- 13.4522)
53-
Kinetic Energy 577.5825 Kcal/mole (+/- 16.5434)
54-
Temperature 299.33 Kelvin (+/- 8.57)
55-
Pressure -636.96 Atmosphere (+/- 1511.79)
51+
Total Energy -1389.2471 Kcal/mole (+/- 13.1989)
52+
Potential Energy -1967.5869 Kcal/mole (+/- 20.6964)
53+
Kinetic Energy 578.3397 Kcal/mole (+/- 14.4167)
54+
Temperature 299.88 Kelvin (+/- 7.48)
55+
Pressure -559.76 Atmosphere (+/- 1586.50)
5656
Density 0.9970 Grams/cc (+/- 0.0000)
5757

5858
Average Values for the Last 100 Out of 500 Dynamics Steps
5959

6060
Simulation Time 0.5000 Picosecond
61-
Total Energy -1392.6237 Kcal/mole (+/- 6.1434)
62-
Potential Energy -1961.2324 Kcal/mole (+/- 10.3619)
63-
Kinetic Energy 568.6087 Kcal/mole (+/- 9.6762)
64-
Temperature 294.68 Kelvin (+/- 5.01)
65-
Pressure 661.29 Atmosphere (+/- 1660.76)
61+
Total Energy -1367.8597 Kcal/mole (+/- 4.0282)
62+
Potential Energy -1948.1343 Kcal/mole (+/- 11.7329)
63+
Kinetic Energy 580.2746 Kcal/mole (+/- 12.0319)
64+
Temperature 300.88 Kelvin (+/- 6.24)
65+
Pressure 589.33 Atmosphere (+/- 2328.52)
6666
Density 0.9970 Grams/cc (+/- 0.0000)
6767

6868
Average Values for the Last 100 Out of 600 Dynamics Steps
6969

7070
Simulation Time 0.6000 Picosecond
71-
Total Energy -1405.7941 Kcal/mole (+/- 7.1231)
72-
Potential Energy -1978.2662 Kcal/mole (+/- 17.3717)
73-
Kinetic Energy 572.4721 Kcal/mole (+/- 15.5744)
74-
Temperature 296.68 Kelvin (+/- 8.07)
75-
Pressure 1185.60 Atmosphere (+/- 1182.00)
71+
Total Energy -1369.4393 Kcal/mole (+/- 4.0180)
72+
Potential Energy -1956.8732 Kcal/mole (+/- 13.4546)
73+
Kinetic Energy 587.4340 Kcal/mole (+/- 12.9996)
74+
Temperature 304.59 Kelvin (+/- 6.74)
75+
Pressure 667.23 Atmosphere (+/- 2134.81)
7676
Density 0.9970 Grams/cc (+/- 0.0000)
7777

7878
Average Values for the Last 100 Out of 700 Dynamics Steps
7979

8080
Simulation Time 0.7000 Picosecond
81-
Total Energy -1411.1086 Kcal/mole (+/- 3.8350)
82-
Potential Energy -1988.0151 Kcal/mole (+/- 13.8839)
83-
Kinetic Energy 576.9065 Kcal/mole (+/- 13.9496)
84-
Temperature 298.98 Kelvin (+/- 7.23)
85-
Pressure 1316.29 Atmosphere (+/- 1579.57)
81+
Total Energy -1386.6159 Kcal/mole (+/- 7.0629)
82+
Potential Energy -1972.8551 Kcal/mole (+/- 13.1026)
83+
Kinetic Energy 586.2391 Kcal/mole (+/- 14.5726)
84+
Temperature 303.97 Kelvin (+/- 7.56)
85+
Pressure 758.27 Atmosphere (+/- 1581.64)
8686
Density 0.9970 Grams/cc (+/- 0.0000)
8787

8888
Average Values for the Last 100 Out of 800 Dynamics Steps
8989

9090
Simulation Time 0.8000 Picosecond
91-
Total Energy -1405.7674 Kcal/mole (+/- 7.0591)
92-
Potential Energy -1973.0333 Kcal/mole (+/- 10.8605)
93-
Kinetic Energy 567.2658 Kcal/mole (+/- 9.4358)
94-
Temperature 293.98 Kelvin (+/- 4.89)
95-
Pressure 673.67 Atmosphere (+/- 1450.62)
91+
Total Energy -1414.2280 Kcal/mole (+/- 5.8230)
92+
Potential Energy -1976.9766 Kcal/mole (+/- 15.6790)
93+
Kinetic Energy 562.7486 Kcal/mole (+/- 14.6400)
94+
Temperature 291.79 Kelvin (+/- 7.59)
95+
Pressure -77.06 Atmosphere (+/- 1880.49)
9696
Density 0.9970 Grams/cc (+/- 0.0000)
9797

9898
Average Values for the Last 100 Out of 900 Dynamics Steps
9999

100100
Simulation Time 0.9000 Picosecond
101-
Total Energy -1385.0993 Kcal/mole (+/- 4.3856)
102-
Potential Energy -1966.0947 Kcal/mole (+/- 13.9041)
103-
Kinetic Energy 580.9953 Kcal/mole (+/- 14.9780)
104-
Temperature 301.10 Kelvin (+/- 7.76)
105-
Pressure 1761.74 Atmosphere (+/- 1706.50)
101+
Total Energy -1415.5805 Kcal/mole (+/- 6.1628)
102+
Potential Energy -1982.3499 Kcal/mole (+/- 13.7832)
103+
Kinetic Energy 566.7694 Kcal/mole (+/- 15.0278)
104+
Temperature 293.88 Kelvin (+/- 7.79)
105+
Pressure 405.57 Atmosphere (+/- 1950.16)
106106
Density 0.9970 Grams/cc (+/- 0.0000)
107107

108108
Average Values for the Last 100 Out of 1000 Dynamics Steps
109109

110110
Simulation Time 1.0000 Picosecond
111-
Total Energy -1390.5396 Kcal/mole (+/- 7.6242)
112-
Potential Energy -1971.6135 Kcal/mole (+/- 9.2343)
113-
Kinetic Energy 581.0739 Kcal/mole (+/- 12.9526)
114-
Temperature 301.14 Kelvin (+/- 6.71)
115-
Pressure 412.58 Atmosphere (+/- 1751.46)
111+
Total Energy -1412.2003 Kcal/mole (+/- 6.5451)
112+
Potential Energy -1983.0626 Kcal/mole (+/- 14.9476)
113+
Kinetic Energy 570.8623 Kcal/mole (+/- 16.9403)
114+
Temperature 296.00 Kelvin (+/- 8.78)
115+
Pressure 257.76 Atmosphere (+/- 1867.18)
116116
Density 0.9970 Grams/cc (+/- 0.0000)

‎bench/bench6.log‎

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@@ -18,9 +18,9 @@
1818
Average Values for the Last 100 Out of 100 Dynamics Steps
1919

2020
Simulation Time 0.1000 Picosecond
21-
Total Energy -58019.6033 Kcal/mole (+/- 30.1858)
22-
Potential Energy -72300.3794 Kcal/mole (+/- 45.3077)
23-
Kinetic Energy 14280.7762 Kcal/mole (+/- 54.1590)
24-
Temperature 297.07 Kelvin (+/- 1.13)
25-
Pressure -416.31 Atmosphere (+/- 162.31)
21+
Total Energy -57944.8744 Kcal/mole (+/- 51.2272)
22+
Potential Energy -72268.2124 Kcal/mole (+/- 48.5003)
23+
Kinetic Energy 14323.3381 Kcal/mole (+/- 58.3127)
24+
Temperature 297.96 Kelvin (+/- 1.21)
25+
Pressure -395.42 Atmosphere (+/- 170.85)
2626
Density 0.9957 Grams/cc (+/- 0.0000)

‎bench/bench7.log‎

Lines changed: 5 additions & 5 deletions
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@@ -18,9 +18,9 @@
1818
Average Values for the Last 100 Out of 100 Dynamics Steps
1919

2020
Simulation Time 0.1000 Picosecond
21-
Total Energy -46184.6524 Kcal/mole (+/- 43.5049)
22-
Potential Energy -67459.2133 Kcal/mole (+/- 125.5517)
23-
Kinetic Energy 21274.5609 Kcal/mole (+/- 111.6155)
24-
Temperature 302.97 Kelvin (+/- 1.59)
25-
Pressure -575.73 Atmosphere (+/- 1115.32)
21+
Total Energy -46146.9386 Kcal/mole (+/- 67.7061)
22+
Potential Energy -67438.4501 Kcal/mole (+/- 126.5514)
23+
Kinetic Energy 21291.5115 Kcal/mole (+/- 118.2552)
24+
Temperature 303.22 Kelvin (+/- 1.68)
25+
Pressure -569.58 Atmosphere (+/- 1108.08)
2626
Density 0.9957 Grams/cc (+/- 0.0000)

‎bench/bench8.log‎

Lines changed: 6 additions & 6 deletions
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@@ -14,13 +14,13 @@
1414

1515

1616
Molecular Dynamics Trajectory via Modified Beeman Algorithm
17-
17+
1818
Average Values for the Last 100 Out of 100 Dynamics Steps
1919

2020
Simulation Time 0.1000 Picosecond
21-
Total Energy -441300.4952 Kcal/mole (+/- 110.8795)
22-
Potential Energy -547216.5119 Kcal/mole (+/- 299.8105)
23-
Kinetic Energy 105916.0167 Kcal/mole (+/- 372.3361)
24-
Temperature 298.27 Kelvin (+/- 1.05)
25-
Pressure 334.01 Atmosphere (+/- 190.68)
21+
Total Energy -441100.2137 Kcal/mole (+/- 59.4408)
22+
Potential Energy -547128.5774 Kcal/mole (+/- 322.2419)
23+
Kinetic Energy 106028.3637 Kcal/mole (+/- 347.5416)
24+
Temperature 298.59 Kelvin (+/- 0.98)
25+
Pressure 342.01 Atmosphere (+/- 190.40)
2626
Density 1.0249 Grams/cc (+/- 0.0000)

‎bench/bench9.log‎

Lines changed: 5 additions & 5 deletions
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1818
Average Values for the Last 100 Out of 100 Dynamics Steps
1919

2020
Simulation Time 0.1000 Picosecond
21-
Total Energy -342032.1777 Kcal/mole (+/- 328.6476)
22-
Potential Energy -498676.4565 Kcal/mole (+/- 773.8762)
23-
Kinetic Energy 156644.2789 Kcal/mole (+/- 827.0312)
24-
Temperature 301.64 Kelvin (+/- 1.59)
25-
Pressure -141.71 Atmosphere (+/- 432.35)
21+
Total Energy -342148.7403 Kcal/mole (+/- 346.9742)
22+
Potential Energy -498735.8546 Kcal/mole (+/- 774.1735)
23+
Kinetic Energy 156587.1144 Kcal/mole (+/- 825.8412)
24+
Temperature 301.53 Kelvin (+/- 1.59)
25+
Pressure -144.28 Atmosphere (+/- 430.62)
2626
Density 1.0249 Grams/cc (+/- 0.0000)

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