TuckermanGroup/PINY — pull request #22 by OndrejMarsalek (2014-01-22 19:23:22+00:00)
Title: Align screen output and clean up code a bit

These are just some cosmetic changes to the code in `output_pimd.c` and a change of the screen output from PIMD such that it is aligned a better structures.

Old output looks like this:

********************************************************
QUANTITY = INSTANTANEOUS AVERAGE
--------------------------------------------------------
Ensemble = NVT
Time step = 10
-----------------
Econv = 0.0001402389757 4.89907966e-05
Energy = 0.2693688062 0.3024322688
Total PE = -0.7989847022 -0.7374200883
Intermol PE = -1.224513323 -1.249663783
Intramol PE = 0.4255286204 0.5122436943
Fict. Atm KE = 0.2670883771 0.2599630893
Prim KE = 0.5017316799 0.5376492696
Vir KE = 0.3872636727 0.4743091577
-----------------
Atm Deg. Free = 384
Fict. Atm Temperature = 319.4710851 310.9483502
NHC Temperature = 297.5718032 299.075515
Bead NHC Temperature = 311.7561253 312.7250993
-----------------
Pressure = -809.6297108 -3485.526518
Inter Pressure = 30265.00168 29813.07322
Intra Pressure = -34039.32721 -36057.89984
Kinetic Pressure = 2769.918675 2769.918675
Avg P11,P22,P33 = 977.0421833 -7549.517078 -3884.104661
Inst P11,P22,P33 = -2190.306944 7344.824391 -7583.406579
Avg P12,P13,P23 = -180.0040701 1859.004343 853.3578499
Inst P12,P13,P23 = -947.3619836 -221.1696057 -4513.845127
Avg P21,P31,P32 = -116.7630508 1714.205037 959.4050595
Inst P21,P31,P32 = 395.7097972 -1020.999628 -4321.332496
-----------------
Volume = 1914.014007 1914.014007
Inst cell lths = 23.46284891 23.46284891 23.46284891
Avg cell lths = 23.46284891 23.46284891 23.46284891
Inst cell angs = 90 90 90
Avg cell angs = 90 90 90
-----------------
Cpu time = 0.05 0.049
--------------------------------------------------------

********************************************************

New output looks like this:

****************************************************************************

Ensemble = NVT
Time step = 10
Time = 0.005 ps

QUANTITY INSTANTANEOUS AVERAGE
---------------------------------------------------------

Econv = 0.0005595523 0.0006326957
Energy = 1.6983019579 1.8030659200
Total PE = -0.1345995051 0.2741859070
Intermol PE = -1.3778722872 -1.3751872543
Intramol PE = 1.2432727821 1.6493731613
Fict. Atm KE = 0.4582253658 0.3822200033
Prim KE = 0.0175579007 -0.0546814396
Vir KE = 0.6786092287 1.1627372446

Fict. Atm Temp. = 548.0948156092 457.1829013887
NHC Temperature = 306.6050657649 302.8290258844
Bead NHC Temp. = 330.5708451618 319.1237026828

Pressure = -42641.5318136551 -20526.1331679271
Inter Pressure = 29216.7231523526 29032.6073377060
Intra Pressure = -77145.8499280480 -54074.8762384020
Kinetic Pressure = 2769.9186752095 2769.9186752095
Volume = 1914.0140072960 1914.0140072960

Cpu time = 0.0500000000 0.0490000000

QUANTITY
----------------------------------------------------------------------------

Avg P11,P22,P33 = -14910.4143875558 -23205.7085195575 -23462.2765966679
Inst P11,P22,P33 = -49844.3217884253 -29985.4181650854 -48094.8554874546
Avg P12,P13,P23 = -1176.5610654266 4004.3437479120 2408.2049813776
Inst P12,P13,P23 = -596.7977042046 4221.9970231885 3038.2835946803
Avg P21,P31,P32 = -2329.9029635704 5195.1797709332 2320.9234187626
Inst P21,P31,P32 = 1311.9423045843 3518.8656554426 2983.8595194015

Inst cell lths = 23.4628489144 23.4628489144 23.4628489144
Avg cell lths = 23.4628489144 23.4628489144 23.4628489144
Inst cell angs = 90.0000000000 90.0000000000 90.0000000000
Avg cell angs = 90.0000000000 90.0000000000 90.0000000000

****************************************************************************