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Merge pull request #108 from rwsmith7531/int32seeds
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Replace int64 seeds with int32 seeds in examples and tests
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Eliseo Marin-Rimoldi committed Sep 7, 2021
2 parents 1e25ff4 + 66af14f commit b4610f9
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2 changes: 1 addition & 1 deletion Examples/GCMC/Methane_Butane/methane_butane.inp
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Expand Up @@ -21,7 +21,7 @@ lj cut_tail 13.0
!----------------

# Seed_Info
45879702104 5976323210
458797021 597632321
!-------------------

# Rcutoff_Low
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8 changes: 4 additions & 4 deletions Examples/GCMC/Methane_Butane/methane_butane.out.H
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Expand Up @@ -12,13 +12,13 @@
0.0000000000000000 0.0000000000000000 100.00000000000000

2
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2 40
1 38
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1000000.0000000000
100.00000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 100.00000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 100.00000000000000

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491 changes: 235 additions & 256 deletions Examples/GCMC/Methane_Butane/methane_butane.out.chk
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131 changes: 65 additions & 66 deletions Examples/GCMC/Methane_Butane/methane_butane.out.log
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Expand Up @@ -18,12 +18,12 @@ For any published work that uses Cassandra, cite the following reference:

Run info
********************************************************************************
version: Cassandra Development Version
version: Cassandra Version 1.2.5
inputfile: methane_butane.inp
name of run: methane_butane.out
date (mm/dd/yyyy): 03/20/2020
time: 14:58:39
machine: Ryans-MBP.attlocal.net
date (mm/dd/yyyy): 09/02/2021
time: 12:54:11
machine: LAPTOP-IOABUAK5
********************************************************************************

Verbose log
Expand Down Expand Up @@ -55,7 +55,7 @@ gcmc
lj cut_tail 13.0

# Seed_Info
45879702104 5976323210
458797021 597632321

# Rcutoff_Low
1.0
Expand Down Expand Up @@ -244,7 +244,7 @@ Initial configuration for box 1 will be made

Seed info
********************************************************************************
The starting seeds are: -1364938152 1681355914
The starting seeds are: 458797021 597632321
********************************************************************************

Temperature
Expand Down Expand Up @@ -338,16 +338,16 @@ Compute total energy

Energy components for box 1 kJ/mol-Extensive
---------------------------------------------------------------------
Total system energy 410.462
Intra molecular energy 434.479
Total system energy 391.105
Intra molecular energy 424.452
Bond energy 0.000
Bond angle energy 239.392
Dihedral angle energy 195.087
Bond angle energy 188.718
Dihedral angle energy 235.734
Improper angle energy 0.000
Intra molecule vdw 0.000
Intra molecule q 0.000
Inter molecular energy -24.017
Inter molecule vdw -23.040
Inter molecular energy -33.347
Inter molecule vdw -32.370
Long range correction -0.978
Inter molecule q 0.000
---------------------------------------------------------------------
Expand All @@ -357,56 +357,55 @@ Compute total energy
Run simulation
********************************************************************************
Step Move Mol Spc Box Success MaxWidth
3165 rotate 2 1 0.95833 3.14159
5151 translate 2 1 0.91167 3.64667
6037 rotate 2 1 0.96000 3.14159
7160 translate 1 1 0.96500 3.86000
9181 rotate 2 1 0.98000 3.14159
11278 translate 2 1 0.89500 6.52753
12241 rotate 2 1 0.96833 3.14159
12991 translate 1 1 0.94667 7.30827
15109 rotate 2 1 0.97667 3.14159
17421 translate 2 1 0.85333 11.14032
17997 rotate 2 1 0.97833 3.14159
18870 translate 1 1 0.94333 13.00000
21144 rotate 2 1 0.97500 3.14159
23697 translate 2 1 0.86667 13.00000
24237 rotate 2 1 0.98500 3.14159
24925 translate 1 1 0.92167 13.00000
27200 rotate 2 1 0.97333 3.14159
30140 translate 2 1 0.90000 13.00000
30164 rotate 2 1 0.95500 3.14159
30795 translate 1 1 0.93167 13.00000
33151 rotate 2 1 0.97000 3.14159
36251 rotate 2 1 0.97333 3.14159
36362 translate 1 1 0.93667 13.00000
36450 translate 2 1 0.85333 13.00000
39223 rotate 2 1 0.95833 3.14159
41744 translate 2 1 0.87000 13.00000
42332 rotate 2 1 0.97000 3.14159
42970 translate 1 1 0.93500 13.00000
45342 rotate 2 1 0.96833 3.14159
47360 translate 2 1 0.84833 13.00000
48286 rotate 2 1 0.97500 3.14159
48744 translate 1 1 0.92667 13.00000
3000 rotate 2 1 0.95167 3.14159
5113 translate 2 1 0.93833 3.75333
6064 rotate 2 1 0.98167 3.14159
6635 translate 1 1 0.96500 3.86000
9078 rotate 2 1 0.95000 3.14159
10852 translate 2 1 0.89667 6.73098
11985 rotate 2 1 0.96167 3.14159
13106 translate 1 1 0.96333 7.43693
14778 rotate 2 1 0.96833 3.14159
16628 translate 2 1 0.86333 11.62215
17827 rotate 2 1 0.96167 3.14159
19445 translate 1 1 0.93833 13.00000
20828 rotate 2 1 0.97333 3.14159
22383 translate 2 1 0.88000 13.00000
23889 rotate 2 1 0.95833 3.14159
26130 translate 1 1 0.92667 13.00000
26977 rotate 2 1 0.96333 3.14159
27914 translate 2 1 0.84000 13.00000
29898 rotate 2 1 0.97667 3.14159
32589 translate 1 1 0.92500 13.00000
32722 rotate 2 1 0.97333 3.14159
34170 translate 2 1 0.85333 13.00000
35717 rotate 2 1 0.96167 3.14159
38670 translate 1 1 0.92333 13.00000
38742 rotate 2 1 0.96833 3.14159
39861 translate 2 1 0.84667 13.00000
41633 rotate 2 1 0.96000 3.14159
44483 rotate 2 1 0.96667 3.14159
44984 translate 1 1 0.91833 13.00000
45983 translate 2 1 0.86167 13.00000
47522 rotate 2 1 0.98167 3.14159
********************************************************************************

Energy of final configuration
********************************************************************************

Energy components for box 1 kJ/mol-Extensive Relative_Error
---------------------------------------------------------------------
Total system energy 229.464 0.265E-13
Intra molecular energy 244.793 0.560E-13
Total system energy 225.108 0.695E-14
Intra molecular energy 249.803 0.111E-13
Bond energy 0.000 0.000E+00
Bond angle energy 100.679 0.121E-12
Dihedral angle energy 144.115 0.568E-14
Bond angle energy 118.759 0.141E-13
Dihedral angle energy 131.044 0.197E-13
Improper angle energy 0.000 0.000E+00
Intra molecule vdw 0.000 0.000E+00
Intra molecule q 0.000 0.000E+00
Inter molecular energy -15.329 -0.756E-14
Inter molecule vdw -14.854 -0.115E-13
Long range correction -0.475 -0.000E+00
Inter molecular energy -24.696 -0.184E-15
Inter molecule vdw -24.291 -0.505E-14
Long range correction -0.405 -0.000E+00
Inter molecule q 0.000 0.000E+00
---------------------------------------------------------------------

Expand All @@ -420,20 +419,20 @@ Writing information for box 1
Writing information for species 1

Move Trials Success % Success
Translate 4959 4657 93.91
Insert 5038 4702 93.33
Delete 4995 4670 93.49
Translate 4705 4410 93.73
Insert 5051 4709 93.23
Delete 4956 4674 94.31
---------------------------------------------------------


---------------------------------------------------------
Writing information for species 2

Move Trials Success % Success
Translate 5081 4441 87.40
Rotate 9936 9636 96.98
Insert 5010 4437 88.56
Delete 4976 4476 89.95
Translate 5190 4523 87.15
Rotate 10085 9746 96.64
Insert 5088 4465 87.76
Delete 4970 4510 90.74
---------------------------------------------------------

********************************************************************************
Expand All @@ -444,17 +443,17 @@ Writing information about fragments
---------------------------------------------------------
Writing information for species 2
#_Frags_Regrown Trials Success % Success
1 10005 9413 94.08
1 9955 9338 93.80
---------------------------------------------------------
********************************************************************************

Writing information about subroutine times
********************************************************************************
Translation time = 0.192127 secs.
Rotation time = 0.215995 secs.
Insertion time = 1.684549 secs.
Deletion time = 1.591665 secs.
Regrowth time = 2.283877 secs.
Translation time = 0.203125 secs.
Rotation time = 0.171875 secs.
Insertion time = 1.187500 secs.
Deletion time = 1.093750 secs.
Regrowth time = 1.578125 secs.
********************************************************************************

********************************************************************************
Expand All @@ -468,6 +467,6 @@ Writing information about fragments
0 Days
0 Hours
0 Minutes
6 Seconds
118 ms
5 Seconds
484 ms
********************************************************************************
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