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jayponderjayponder
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improved VRESPA/BRESPA/SRESPA integrators; initial 25.5 version
1 parent cd906fc commit e84169d

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‎bench/bench3.log‎

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### ###
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### Tinker --- Software Tools for Molecular Design ###
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## ##
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## Version 25.4 September 2025 ##
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## Version 25.5 October 2025 ##
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## ##
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## Copyright (c) Jay William Ponder 1990-2025 ##
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### All Rights Reserved ###

‎bench/bench4.log‎

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### ###
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### Tinker --- Software Tools for Molecular Design ###
66
## ##
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## Version 25.4 September 2025 ##
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## Version 25.5 October 2025 ##
88
## ##
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## Copyright (c) Jay William Ponder 1990-2025 ##
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### All Rights Reserved ###
@@ -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 -1711.6678 Kcal/mole (+/- 16.7487)
61-
Potential Energy -2095.6117 Kcal/mole (+/- 15.4470)
62-
Kinetic Energy 383.9439 Kcal/mole (+/- 15.5490)
63-
Temperature 298.85 Kelvin (+/- 12.10)
64-
Pressure 334.56 Atmosphere (+/- 699.03)
60+
Total Energy -1725.7045 Kcal/mole (+/- 10.4604)
61+
Potential Energy -2103.7386 Kcal/mole (+/- 14.1319)
62+
Kinetic Energy 378.0341 Kcal/mole (+/- 13.8786)
63+
Temperature 294.02 Kelvin (+/- 10.79)
64+
Pressure 192.04 Atmosphere (+/- 590.57)
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 -1728.7163 Kcal/mole (+/- 18.0706)
71-
Potential Energy -2099.8041 Kcal/mole (+/- 14.3584)
72-
Kinetic Energy 371.0878 Kcal/mole (+/- 13.2449)
73-
Temperature 288.85 Kelvin (+/- 10.31)
74-
Pressure 97.03 Atmosphere (+/- 739.29)
70+
Total Energy -1724.6588 Kcal/mole (+/- 8.9661)
71+
Potential Energy -2108.8045 Kcal/mole (+/- 13.6923)
72+
Kinetic Energy 384.1457 Kcal/mole (+/- 11.5015)
73+
Temperature 298.78 Kelvin (+/- 8.95)
74+
Pressure 135.73 Atmosphere (+/- 689.79)
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 -1731.4254 Kcal/mole (+/- 17.9890)
81-
Potential Energy -2109.4603 Kcal/mole (+/- 14.2082)
82-
Kinetic Energy 378.0348 Kcal/mole (+/- 13.5428)
83-
Temperature 294.25 Kelvin (+/- 10.54)
84-
Pressure 510.23 Atmosphere (+/- 703.48)
80+
Total Energy -1696.4181 Kcal/mole (+/- 16.4499)
81+
Potential Energy -2087.2894 Kcal/mole (+/- 15.2865)
82+
Kinetic Energy 390.8713 Kcal/mole (+/- 12.5655)
83+
Temperature 304.01 Kelvin (+/- 9.77)
84+
Pressure 505.31 Atmosphere (+/- 550.90)
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 -1720.2462 Kcal/mole (+/- 11.2936)
91-
Potential Energy -2101.7074 Kcal/mole (+/- 13.9267)
92-
Kinetic Energy 381.4611 Kcal/mole (+/- 11.4730)
93-
Temperature 296.92 Kelvin (+/- 8.93)
94-
Pressure 930.43 Atmosphere (+/- 817.71)
90+
Total Energy -1688.7764 Kcal/mole (+/- 10.1893)
91+
Potential Energy -2072.7999 Kcal/mole (+/- 12.0250)
92+
Kinetic Energy 384.0234 Kcal/mole (+/- 12.7202)
93+
Temperature 298.68 Kelvin (+/- 9.89)
94+
Pressure 913.15 Atmosphere (+/- 792.77)
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 -1699.5787 Kcal/mole (+/- 25.1117)
101-
Potential Energy -2083.6607 Kcal/mole (+/- 20.1205)
102-
Kinetic Energy 384.0819 Kcal/mole (+/- 14.9535)
103-
Temperature 298.96 Kelvin (+/- 11.64)
104-
Pressure 307.70 Atmosphere (+/- 689.39)
100+
Total Energy -1670.4335 Kcal/mole (+/- 23.0189)
101+
Potential Energy -2067.1936 Kcal/mole (+/- 17.5206)
102+
Kinetic Energy 396.7601 Kcal/mole (+/- 14.8003)
103+
Temperature 308.59 Kelvin (+/- 11.51)
104+
Pressure 837.25 Atmosphere (+/- 786.91)
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 -1672.9008 Kcal/mole (+/- 17.9300)
111-
Potential Energy -2063.1852 Kcal/mole (+/- 15.8731)
112-
Kinetic Energy 390.2844 Kcal/mole (+/- 14.2827)
113-
Temperature 303.79 Kelvin (+/- 11.12)
114-
Pressure 797.06 Atmosphere (+/- 705.02)
110+
Total Energy -1720.5849 Kcal/mole (+/- 17.1513)
111+
Potential Energy -2096.8378 Kcal/mole (+/- 14.9046)
112+
Kinetic Energy 376.2528 Kcal/mole (+/- 13.6867)
113+
Temperature 292.64 Kelvin (+/- 10.65)
114+
Pressure 320.45 Atmosphere (+/- 700.83)
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 -1687.1471 Kcal/mole (+/- 17.6116)
121-
Potential Energy -2071.5138 Kcal/mole (+/- 18.3771)
122-
Kinetic Energy 384.3667 Kcal/mole (+/- 14.0237)
123-
Temperature 299.18 Kelvin (+/- 10.92)
124-
Pressure 304.79 Atmosphere (+/- 889.44)
120+
Total Energy -1692.7446 Kcal/mole (+/- 10.2160)
121+
Potential Energy -2082.5637 Kcal/mole (+/- 12.2081)
122+
Kinetic Energy 389.8191 Kcal/mole (+/- 11.5146)
123+
Temperature 303.19 Kelvin (+/- 8.96)
124+
Pressure 275.67 Atmosphere (+/- 864.24)
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 -1697.4227 Kcal/mole (+/- 16.8231)
131-
Potential Energy -2080.1944 Kcal/mole (+/- 13.9466)
132-
Kinetic Energy 382.7717 Kcal/mole (+/- 14.4407)
133-
Temperature 297.94 Kelvin (+/- 11.24)
134-
Pressure 482.38 Atmosphere (+/- 676.81)
130+
Total Energy -1710.3033 Kcal/mole (+/- 19.6069)
131+
Potential Energy -2090.2269 Kcal/mole (+/- 17.7265)
132+
Kinetic Energy 379.9236 Kcal/mole (+/- 13.0774)
133+
Temperature 295.49 Kelvin (+/- 10.17)
134+
Pressure -32.72 Atmosphere (+/- 694.15)
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 -1688.6467 Kcal/mole (+/- 8.9684)
141-
Potential Energy -2076.5252 Kcal/mole (+/- 12.6964)
142-
Kinetic Energy 387.8785 Kcal/mole (+/- 13.3425)
143-
Temperature 301.91 Kelvin (+/- 10.39)
144-
Pressure 379.79 Atmosphere (+/- 581.74)
140+
Total Energy -1702.1341 Kcal/mole (+/- 20.2237)
141+
Potential Energy -2088.7823 Kcal/mole (+/- 11.9661)
142+
Kinetic Energy 386.6482 Kcal/mole (+/- 17.1686)
143+
Temperature 300.72 Kelvin (+/- 13.35)
144+
Pressure 601.23 Atmosphere (+/- 588.42)
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 -1715.9407 Kcal/mole (+/- 19.0417)
151-
Potential Energy -2095.2880 Kcal/mole (+/- 17.6396)
152-
Kinetic Energy 379.3473 Kcal/mole (+/- 13.7237)
153-
Temperature 295.27 Kelvin (+/- 10.68)
154-
Pressure 188.57 Atmosphere (+/- 594.37)
150+
Total Energy -1702.4901 Kcal/mole (+/- 13.2761)
151+
Potential Energy -2087.8959 Kcal/mole (+/- 11.5234)
152+
Kinetic Energy 385.4058 Kcal/mole (+/- 11.7316)
153+
Temperature 299.76 Kelvin (+/- 9.12)
154+
Pressure 761.60 Atmosphere (+/- 666.33)
155155
Density 0.9972 Grams/cc (+/- 0.0000)

‎bench/bench5.log‎

Lines changed: 51 additions & 51 deletions
Original file line numberDiff line numberDiff line change
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### ###
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### Tinker --- Software Tools for Molecular Design ###
66
## ##
7-
## Version 25.4 September 2025 ##
7+
## Version 25.5 October 2025 ##
88
## ##
99
## Copyright (c) Jay William Ponder 1990-2025 ##
1010
### All Rights Reserved ###
@@ -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 -1401.5055 Kcal/mole (+/- 5.0143)
22-
Potential Energy -1977.4453 Kcal/mole (+/- 19.1454)
23-
Kinetic Energy 575.9398 Kcal/mole (+/- 18.5937)
24-
Temperature 298.63 Kelvin (+/- 9.64)
25-
Pressure -796.59 Atmosphere (+/- 2234.38)
21+
Total Energy -1404.1910 Kcal/mole (+/- 6.7347)
22+
Potential Energy -1979.1885 Kcal/mole (+/- 18.4161)
23+
Kinetic Energy 574.9975 Kcal/mole (+/- 20.7619)
24+
Temperature 297.99 Kelvin (+/- 10.76)
25+
Pressure -813.12 Atmosphere (+/- 2216.83)
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 -1412.6065 Kcal/mole (+/- 5.4267)
32-
Potential Energy -1980.8958 Kcal/mole (+/- 11.6321)
33-
Kinetic Energy 568.2893 Kcal/mole (+/- 11.7236)
34-
Temperature 294.67 Kelvin (+/- 6.08)
35-
Pressure -272.13 Atmosphere (+/- 1753.42)
31+
Total Energy -1392.3613 Kcal/mole (+/- 3.7016)
32+
Potential Energy -1970.5485 Kcal/mole (+/- 12.4043)
33+
Kinetic Energy 578.1871 Kcal/mole (+/- 12.2595)
34+
Temperature 299.64 Kelvin (+/- 6.35)
35+
Pressure -136.50 Atmosphere (+/- 1765.03)
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 -1400.7121 Kcal/mole (+/- 4.5749)
42-
Potential Energy -1976.2363 Kcal/mole (+/- 11.8934)
43-
Kinetic Energy 575.5242 Kcal/mole (+/- 12.1119)
44-
Temperature 298.42 Kelvin (+/- 6.28)
45-
Pressure 731.98 Atmosphere (+/- 2028.40)
41+
Total Energy -1391.6647 Kcal/mole (+/- 8.9959)
42+
Potential Energy -1970.4750 Kcal/mole (+/- 12.1610)
43+
Kinetic Energy 578.8103 Kcal/mole (+/- 16.6165)
44+
Temperature 299.97 Kelvin (+/- 8.61)
45+
Pressure 665.07 Atmosphere (+/- 2154.60)
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 -1389.8825 Kcal/mole (+/- 13.0250)
52-
Potential Energy -1969.4144 Kcal/mole (+/- 20.8699)
53-
Kinetic Energy 579.5319 Kcal/mole (+/- 14.6713)
54-
Temperature 300.50 Kelvin (+/- 7.61)
55-
Pressure -535.15 Atmosphere (+/- 1604.27)
51+
Total Energy -1387.5601 Kcal/mole (+/- 10.2696)
52+
Potential Energy -1966.5207 Kcal/mole (+/- 13.9299)
53+
Kinetic Energy 578.9606 Kcal/mole (+/- 17.2882)
54+
Temperature 300.05 Kelvin (+/- 8.96)
55+
Pressure -620.68 Atmosphere (+/- 1473.39)
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 -1368.9201 Kcal/mole (+/- 4.0420)
62-
Potential Energy -1950.3536 Kcal/mole (+/- 12.1350)
63-
Kinetic Energy 581.4334 Kcal/mole (+/- 11.9473)
64-
Temperature 301.48 Kelvin (+/- 6.19)
65-
Pressure 643.38 Atmosphere (+/- 2578.11)
61+
Total Energy -1393.8525 Kcal/mole (+/- 6.1774)
62+
Potential Energy -1963.5021 Kcal/mole (+/- 11.2908)
63+
Kinetic Energy 569.6496 Kcal/mole (+/- 10.3728)
64+
Temperature 295.22 Kelvin (+/- 5.38)
65+
Pressure 671.80 Atmosphere (+/- 1753.48)
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 -1371.2599 Kcal/mole (+/- 4.0291)
72-
Potential Energy -1958.9366 Kcal/mole (+/- 13.6854)
73-
Kinetic Energy 587.6767 Kcal/mole (+/- 13.6039)
74-
Temperature 304.72 Kelvin (+/- 7.05)
75-
Pressure 730.49 Atmosphere (+/- 2166.98)
71+
Total Energy -1407.7677 Kcal/mole (+/- 7.3491)
72+
Potential Energy -1981.4090 Kcal/mole (+/- 15.4543)
73+
Kinetic Energy 573.6413 Kcal/mole (+/- 13.8884)
74+
Temperature 297.29 Kelvin (+/- 7.20)
75+
Pressure 840.52 Atmosphere (+/- 1508.58)
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 -1386.2198 Kcal/mole (+/- 6.7151)
82-
Potential Energy -1965.7380 Kcal/mole (+/- 13.0591)
83-
Kinetic Energy 579.5182 Kcal/mole (+/- 14.4821)
84-
Temperature 300.49 Kelvin (+/- 7.51)
85-
Pressure 841.36 Atmosphere (+/- 1378.07)
81+
Total Energy -1412.0061 Kcal/mole (+/- 3.8986)
82+
Potential Energy -1982.0346 Kcal/mole (+/- 14.2741)
83+
Kinetic Energy 570.0285 Kcal/mole (+/- 14.9635)
84+
Temperature 295.42 Kelvin (+/- 7.75)
85+
Pressure 1341.40 Atmosphere (+/- 1978.49)
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 -1412.3359 Kcal/mole (+/- 5.7933)
92-
Potential Energy -1972.2764 Kcal/mole (+/- 13.2006)
93-
Kinetic Energy 559.9405 Kcal/mole (+/- 13.0881)
94-
Temperature 290.34 Kelvin (+/- 6.79)
95-
Pressure -259.69 Atmosphere (+/- 1478.10)
91+
Total Energy -1403.1435 Kcal/mole (+/- 7.0256)
92+
Potential Energy -1969.0432 Kcal/mole (+/- 9.6459)
93+
Kinetic Energy 565.8997 Kcal/mole (+/- 10.8576)
94+
Temperature 293.28 Kelvin (+/- 5.63)
95+
Pressure 294.78 Atmosphere (+/- 1423.83)
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 -1413.8732 Kcal/mole (+/- 5.9832)
102-
Potential Energy -1988.8955 Kcal/mole (+/- 10.2495)
103-
Kinetic Energy 575.0223 Kcal/mole (+/- 12.1262)
104-
Temperature 298.16 Kelvin (+/- 6.29)
105-
Pressure 1064.58 Atmosphere (+/- 862.59)
101+
Total Energy -1384.8383 Kcal/mole (+/- 4.5722)
102+
Potential Energy -1973.2748 Kcal/mole (+/- 13.9309)
103+
Kinetic Energy 588.4366 Kcal/mole (+/- 13.1276)
104+
Temperature 304.96 Kelvin (+/- 6.80)
105+
Pressure 534.85 Atmosphere (+/- 1075.40)
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 -1413.8243 Kcal/mole (+/- 6.0957)
112-
Potential Energy -1984.0920 Kcal/mole (+/- 11.2721)
113-
Kinetic Energy 570.2677 Kcal/mole (+/- 14.4673)
114-
Temperature 295.69 Kelvin (+/- 7.50)
115-
Pressure -26.98 Atmosphere (+/- 1074.64)
111+
Total Energy -1390.4425 Kcal/mole (+/- 6.6677)
112+
Potential Energy -1965.7965 Kcal/mole (+/- 11.3250)
113+
Kinetic Energy 575.3541 Kcal/mole (+/- 13.3381)
114+
Temperature 298.18 Kelvin (+/- 6.91)
115+
Pressure 479.78 Atmosphere (+/- 2167.49)
116116
Density 0.9970 Grams/cc (+/- 0.0000)

‎bench/bench6.log‎

Lines changed: 6 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -4,7 +4,7 @@
44
### ###
55
### Tinker --- Software Tools for Molecular Design ###
66
## ##
7-
## Version 25.4 September 2025 ##
7+
## Version 25.5 October 2025 ##
88
## ##
99
## Copyright (c) Jay William Ponder 1990-2025 ##
1010
### All Rights Reserved ###
@@ -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 -57943.2884 Kcal/mole (+/- 51.0069)
22-
Potential Energy -72268.3370 Kcal/mole (+/- 48.4516)
23-
Kinetic Energy 14325.0486 Kcal/mole (+/- 58.2580)
24-
Temperature 297.99 Kelvin (+/- 1.21)
25-
Pressure -394.98 Atmosphere (+/- 170.80)
21+
Total Energy -58018.0214 Kcal/mole (+/- 30.0425)
22+
Potential Energy -72300.5015 Kcal/mole (+/- 45.2997)
23+
Kinetic Energy 14282.4801 Kcal/mole (+/- 54.1280)
24+
Temperature 297.10 Kelvin (+/- 1.13)
25+
Pressure -415.87 Atmosphere (+/- 162.26)
2626
Density 0.9957 Grams/cc (+/- 0.0000)

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