 PLATFORM =  Linux bidule-G31T-M7 3.5.0-43-generic #66-Ubuntu SMP Wed Oct 23 12:01:49 UTC 2013 x86_64 x86_64 x86_64 GNU/Linux
 ORAC executable =  /home/procacci/ORAC/trunk/src/INTEL-FFTW/orac
 RELEASE =  6.0
Testing 1a.in...
           Tstep    =       999.0 Total    =     1530.20 TotPot   =     1228.95
           Tstep    =       999.0 Total    =     1542.75 TotPot   =     1174.02
           Tstep    =      1998.0 Total    =     1556.27 TotPot   =     1006.65
           Tstep    =      2997.0 Total    =     1581.09 TotPot   =     1115.23
           Tstep    =      3996.0 Total    =     1628.25 TotPot   =     1015.03
           Tstep    =      4995.0 Total    =     1660.92 TotPot   =     1099.66
           Tstep    =      5994.0 Total    =     1674.01 TotPot   =     1130.47
           Tstep    =      6993.0 Total    =     1702.16 TotPot   =     1120.54
           Tstep    =      7992.0 Total    =     1730.94 TotPot   =     1092.10
           Tstep    =      8991.0 Total    =     1745.49 TotPot   =     1188.65
           Tstep    =      9990.0 Total    =     1760.42 TotPot   =     1093.98
           Tstep    =     10989.0 Total    =     1760.61 TotPot   =     1177.09
           Tstep    =     11988.0 Total    =     1760.68 TotPot   =     1139.65
 bond n.   1      10900.0       31.35090       31.34255      228.44496
 bond n.   1      11000.0       31.50000       31.49479      231.15133
Testing 1b.in...
           Tstep    =       999.0 Total    =     1553.92 TotPot   =     1190.65
           Tstep    =       999.0 Total    =     1551.25 TotPot   =      984.37
           Tstep    =      1998.0 Total    =     1545.26 TotPot   =     1060.24
           Tstep    =      2997.0 Total    =     1542.20 TotPot   =      863.18
           Tstep    =      3996.0 Total    =     1541.66 TotPot   =      898.53
           Tstep    =      4995.0 Total    =     1537.66 TotPot   =      934.27
           Tstep    =      5994.0 Total    =     1532.75 TotPot   =      875.13
           Tstep    =      6993.0 Total    =     1530.41 TotPot   =      881.93
           Tstep    =      7992.0 Total    =     1528.01 TotPot   =      861.90
           Tstep    =      8991.0 Total    =     1521.89 TotPot   =      862.29
           Tstep    =      9990.0 Total    =     1513.47 TotPot   =      838.00
           Tstep    =     10989.0 Total    =     1513.55 TotPot   =      832.53
           Tstep    =     11988.0 Total    =     1513.69 TotPot   =      857.66
 bend n.   1      10900.0       90.48129       88.34041      -38.66940
 bend n.   1      11000.0       90.00009       87.87745      -39.29237
Testing 1c.in...
           Tstep    =       999.0 Total    =     1577.43 TotPot   =     1220.73
           Tstep    =       999.0 Total    =     1588.39 TotPot   =      931.36
           Tstep    =      1998.0 Total    =     1608.07 TotPot   =     1108.88
           Tstep    =      2997.0 Total    =     1629.99 TotPot   =      932.70
           Tstep    =      3996.0 Total    =     1658.61 TotPot   =      751.06
           Tstep    =      4995.0 Total    =     1671.40 TotPot   =      793.97
           Tstep    =      5994.0 Total    =     1678.16 TotPot   =      658.59
           Tstep    =      6993.0 Total    =     1677.66 TotPot   =      657.79
           Tstep    =      7992.0 Total    =     1676.70 TotPot   =      683.73
           Tstep    =      8991.0 Total    =     1678.08 TotPot   =      618.88
           Tstep    =      9990.0 Total    =     1681.83 TotPot   =      708.44
           Tstep    =     10989.0 Total    =     1682.10 TotPot   =      666.29
           Tstep    =     11988.0 Total    =     1681.47 TotPot   =      652.44
 tors n.   1     0.11E+05       48.79999       48.27276      104.79413
 tors n.   1     0.11E+05       49.99999       49.11232      105.31680
Testing 1d.in...
           Tstep    =       999.0 Total    =     1632.31 TotPot   =     1243.74
           Tstep    =       999.0 Total    =     1663.73 TotPot   =     1138.59
           Tstep    =      1998.0 Total    =     1718.75 TotPot   =     1158.81
           Tstep    =      2997.0 Total    =     1759.89 TotPot   =     1135.22
           Tstep    =      3996.0 Total    =     1804.10 TotPot   =     1237.23
           Tstep    =      4995.0 Total    =     1875.47 TotPot   =     1192.77
           Tstep    =      5994.0 Total    =     1942.80 TotPot   =     1260.75
           Tstep    =      6993.0 Total    =     1973.59 TotPot   =     1197.28
           Tstep    =      7992.0 Total    =     2022.36 TotPot   =     1214.24
           Tstep    =      8991.0 Total    =     2092.00 TotPot   =     1241.87
           Tstep    =      9990.0 Total    =     2204.91 TotPot   =     1357.36
           Tstep    =     10989.0 Total    =     2206.65 TotPot   =     1308.05
           Tstep    =     11988.0 Total    =     2206.42 TotPot   =     1353.72
 bond n.   1      11000.0       31.50000       31.42793      388.57500
 bend n.   1      11000.0       90.00009      118.84528       90.79790
 tors n.   1     0.11E+05       49.99999       50.91442       96.06236
 WORKfunction     11000.0       1.000000     388.574997      90.797897      96.062363     575.435258
Testing thermal_changes_GCT.in...
           Tstep    =       999.0 Total    =     1498.28 TotPot   =     1201.98
           Tstep    =       999.0 Total    =     1279.26 TotPot   =     1469.46
           Tstep    =      1998.0 Total    =      800.58 TotPot   =     1638.01
           Tstep    =      2997.0 Total    =      102.74 TotPot   =     2102.65
           Tstep    =      3996.0 Total    =     -781.40 TotPot   =     2338.83
           Tstep    =      4995.0 Total    =     -770.58 TotPot   =     2470.10
           Tstep    =      5994.0 Total    =     -758.29 TotPot   =     2467.52
           Tstep    =      6993.0 Total    =     -681.74 TotPot   =     2216.74
           Tstep    =      7992.0 Total    =     -655.42 TotPot   =     2525.19
           Tstep    =      8991.0 Total    =     -600.08 TotPot   =     2231.13
           Tstep    =      9990.0 Total    =     -560.56 TotPot   =     2694.02
 bond n.   1      10600.0       30.89160       30.79129      189.68494
 bond n.   1      10700.0       31.04370       31.01887      197.10855
 bond n.   1      10800.0       31.19580       31.25256      197.98298
 bond n.   1      10900.0       31.34790       31.27041      209.89272
# Adimensional work using the Generalized Crooks theorem for non equilibrium thermal changes

#       time/fs    Text/K    Tint/K         Omega   Hext/KJmol-1
         1200.0    360.00    333.12      -102.5129      1565.5842
         1500.0    450.00    446.18      -211.1538      1809.2859
         1800.0    540.00    699.34      -298.7830      2187.0803
         2100.0    630.00    600.95      -368.0490      2118.1692
         2400.0    720.00    685.23      -417.5966      2095.8714
         2700.0    810.00    878.95      -460.2455      2553.6661
         3000.0    900.00    952.41      -499.6664      2675.8509
         3300.0    990.00    888.00      -532.1671      2795.3095
         3600.0   1080.00   1040.80      -562.2907      2953.5964
         3900.0   1170.00   1090.18      -588.6530      3128.7348
         4200.0   1260.00   1458.14      -614.3428      3851.6672
         4500.0   1350.00   1214.01      -637.3540      3379.8649
         4800.0   1440.00   1472.06      -658.5601      4252.1818
         4998.0   1499.40   1643.61      -672.5312      4210.5222
Testing steer_path.in...
           Tstep    =       999.0 Total    =     1707.60 TotPot   =     1209.92
           Tstep    =       999.0 Total    =     1859.15 TotPot   =     1212.49
           Tstep    =      1998.0 Total    =     1909.12 TotPot   =     1176.05
           Tstep    =      2997.0 Total    =     2028.21 TotPot   =     1230.44
           Tstep    =      3996.0 Total    =     2199.26 TotPot   =     1315.79
           Tstep    =      4995.0 Total    =     2192.88 TotPot   =     1112.09
           Tstep    =      5994.0 Total    =     2191.25 TotPot   =      830.65
           Tstep    =      6993.0 Total    =     2187.43 TotPot   =      845.05
           Tstep    =      7992.0 Total    =     2187.05 TotPot   =      775.09
           Tstep    =      8991.0 Total    =     2181.67 TotPot   =      682.34
           Tstep    =      9990.0 Total    =     2185.24 TotPot   =      842.94
 bond n.   1      10000.0       31.50000        8.16917      378.16749
 bend n.   1      10000.0       90.00007       90.77433      -17.54163
 tors n.   1     0.10E+05      120.00009      119.06401      101.58889
 WORKfunction     10000.0       0.000000     378.167493     -17.541626     101.588886     462.214753
Testing 2a.in...
           Tstep    =      9999.0 Total    =     1544.58 TotPot   =     1012.57
Testing 2b.in...
           Tstep    =      9999.0 Total    =     1335.70 TotPot   =     1162.01
Doing forward nonequilibrium experiments
16 starting points found......
FORWARD directory exists! Files will be overwritten...
1  process done.... bond n. 1 9900.0 31.50000 31.46164 161.19962
2  process done.... bond n. 1 9900.0 31.50000 31.49939 101.31540
3  process done.... bond n. 1 9900.0 31.50000 31.49480 159.75325
4  process done.... bond n. 1 9900.0 31.50000 31.49054 160.99195
5  process done.... bond n. 1 9900.0 31.50000 31.50037 241.62089
6  process done.... bond n. 1 9900.0 31.50000 31.45323 246.98777
7  process done.... bond n. 1 9900.0 31.50000 31.48343 290.92186
8  process done.... bond n. 1 9900.0 31.50000 31.48236 244.02542
9  process done.... bond n. 1 9900.0 31.50000 31.49284 250.81871
10  process done.... bond n. 1 9900.0 31.50000 31.48663 246.33810
11  process done.... bond n. 1 9900.0 31.50000 31.48539 315.84995
12  process done.... bond n. 1 9900.0 31.50000 31.44924 353.78138
13  process done.... bond n. 1 9900.0 31.50000 31.48602 309.56554
14  process done.... bond n. 1 9900.0 31.50000 31.49217 258.59957
15  process done.... bond n. 1 9900.0 31.50000 31.53042 238.33381
Doing reverse  nonequilibrium experiments
16 starting points found......
REVERSE directory exists! Files will be overwritten...
1  process done.. bond n. 1 9900.0 15.50000 15.51313 -37.03173
2  process done.. bond n. 1 9900.0 15.50000 15.50266 -20.63831
3  process done.. bond n. 1 9900.0 15.50000 15.47680 -22.82917
4  process done.. bond n. 1 9900.0 15.50000 15.47388 -10.71947
5  process done.. bond n. 1 9900.0 15.50000 15.43722 -21.49684
6  process done.. bond n. 1 9900.0 15.50000 15.44729 -32.13400
7  process done.. bond n. 1 9900.0 15.50000 15.49369 -20.16675
8  process done.. bond n. 1 9900.0 15.50000 15.51806 -32.83467
9  process done.. bond n. 1 9900.0 15.50000 15.48594 -10.67505
10  process done.. bond n. 1 9900.0 15.50000 15.49696 -16.82186
11  process done.. bond n. 1 9900.0 15.50000 15.52969 -16.60041
12  process done.. bond n. 1 9900.0 15.50000 15.51431 -29.42963
13  process done.. bond n. 1 9900.0 15.50000 15.49912 -23.30076
14  process done.. bond n. 1 9900.0 15.50000 15.48767 -25.26935
15  process done.. bond n. 1 9900.0 15.50000 15.42298 -14.51986
 FREE ENERGY  ----> FB - FA   33.089027404785156     
