diff --git a/regtest/logmfd/Makefile b/regtest/logmfd/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..42480767ae852294cf2d7269ac5a1c16064d1849 --- /dev/null +++ b/regtest/logmfd/Makefile @@ -0,0 +1,2 @@ +include ../scripts/module.make + diff --git a/regtest/logmfd/input.xyz b/regtest/logmfd/input.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bd0d514ea89d6c5a1a2053cf5781474e7a7f7094 --- /dev/null +++ b/regtest/logmfd/input.xyz @@ -0,0 +1,110 @@ +108 +5.0388 5.0388 5.0388 +Ar 0 0 0 +Ar 0.8398 0 0.8398 +Ar 0.8398 0.8398 0 +Ar 0 0.8398 0.8398 +Ar 0 0 1.6796 +Ar 0.8398 0 2.5194 +Ar 0.8398 0.8398 1.6796 +Ar 0 0.8398 2.5194 +Ar 0 0 3.3592 +Ar 0.8398 0 4.199 +Ar 0.8398 0.8398 3.3592 +Ar 0 0.8398 4.199 +Ar 0 1.6796 0 +Ar 0.8398 1.6796 0.8398 +Ar 0.8398 2.5194 0 +Ar 0 2.5194 0.8398 +Ar 0 1.6796 1.6796 +Ar 0.8398 1.6796 2.5194 +Ar 0.8398 2.5194 1.6796 +Ar 0 2.5194 2.5194 +Ar 0 1.6796 3.3592 +Ar 0.8398 1.6796 4.199 +Ar 0.8398 2.5194 3.3592 +Ar 0 2.5194 4.199 +Ar 0 3.3592 0 +Ar 0.8398 3.3592 0.8398 +Ar 0.8398 4.199 0 +Ar 0 4.199 0.8398 +Ar 0 3.3592 1.6796 +Ar 0.8398 3.3592 2.5194 +Ar 0.8398 4.199 1.6796 +Ar 0 4.199 2.5194 +Ar 0 3.3592 3.3592 +Ar 0.8398 3.3592 4.199 +Ar 0.8398 4.199 3.3592 +Ar 0 4.199 4.199 +Ar 1.6796 0 0 +Ar 2.5194 0 0.8398 +Ar 2.5194 0.8398 0 +Ar 1.6796 0.8398 0.8398 +Ar 1.6796 0 1.6796 +Ar 2.5194 0 2.5194 +Ar 2.5194 0.8398 1.6796 +Ar 1.6796 0.8398 2.5194 +Ar 1.6796 0 3.3592 +Ar 2.5194 0 4.199 +Ar 2.5194 0.8398 3.3592 +Ar 1.6796 0.8398 4.199 +Ar 1.6796 1.6796 0 +Ar 2.5194 1.6796 0.8398 +Ar 2.5194 2.5194 0 +Ar 1.6796 2.5194 0.8398 +Ar 1.6796 1.6796 1.6796 +Ar 2.5194 1.6796 2.5194 +Ar 2.5194 2.5194 1.6796 +Ar 1.6796 2.5194 2.5194 +Ar 1.6796 1.6796 3.3592 +Ar 2.5194 1.6796 4.199 +Ar 2.5194 2.5194 3.3592 +Ar 1.6796 2.5194 4.199 +Ar 1.6796 3.3592 0 +Ar 2.5194 3.3592 0.8398 +Ar 2.5194 4.199 0 +Ar 1.6796 4.199 0.8398 +Ar 1.6796 3.3592 1.6796 +Ar 2.5194 3.3592 2.5194 +Ar 2.5194 4.199 1.6796 +Ar 1.6796 4.199 2.5194 +Ar 1.6796 3.3592 3.3592 +Ar 2.5194 3.3592 4.199 +Ar 2.5194 4.199 3.3592 +Ar 1.6796 4.199 4.199 +Ar 3.3592 0 0 +Ar 4.199 0 0.8398 +Ar 4.199 0.8398 0 +Ar 3.3592 0.8398 0.8398 +Ar 3.3592 0 1.6796 +Ar 4.199 0 2.5194 +Ar 4.199 0.8398 1.6796 +Ar 3.3592 0.8398 2.5194 +Ar 3.3592 0 3.3592 +Ar 4.199 0 4.199 +Ar 4.199 0.8398 3.3592 +Ar 3.3592 0.8398 4.199 +Ar 3.3592 1.6796 0 +Ar 4.199 1.6796 0.8398 +Ar 4.199 2.5194 0 +Ar 3.3592 2.5194 0.8398 +Ar 3.3592 1.6796 1.6796 +Ar 4.199 1.6796 2.5194 +Ar 4.199 2.5194 1.6796 +Ar 3.3592 2.5194 2.5194 +Ar 3.3592 1.6796 3.3592 +Ar 4.199 1.6796 4.199 +Ar 4.199 2.5194 3.3592 +Ar 3.3592 2.5194 4.199 +Ar 3.3592 3.3592 0 +Ar 4.199 3.3592 0.8398 +Ar 4.199 4.199 0 +Ar 3.3592 4.199 0.8398 +Ar 3.3592 3.3592 1.6796 +Ar 4.199 3.3592 2.5194 +Ar 4.199 4.199 1.6796 +Ar 3.3592 4.199 2.5194 +Ar 3.3592 3.3592 3.3592 +Ar 4.199 3.3592 4.199 +Ar 4.199 4.199 3.3592 +Ar 3.3592 4.199 4.199 diff --git a/regtest/logmfd/rt-logmfd-nve/COLVAR.reference b/regtest/logmfd/rt-logmfd-nve/COLVAR.reference new file mode 100644 index 0000000000000000000000000000000000000000..39c2211d236551a0e00e88ee1d3f52488b3bea2d --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nve/COLVAR.reference @@ -0,0 +1,6 @@ +#! FIELDS time d logmfd.d_fict + 0.500000 1.173063 1.500000 + 1.000000 1.207470 1.499699 + 1.500000 1.264623 1.499227 + 2.000000 1.364253 1.498662 + 2.500000 1.456331 1.498167 diff --git a/regtest/logmfd/rt-logmfd-nve/Makefile b/regtest/logmfd/rt-logmfd-nve/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nve/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/logmfd/rt-logmfd-nve/config b/regtest/logmfd/rt-logmfd-nve/config new file mode 100644 index 0000000000000000000000000000000000000000..fb67c7e879f8e91a6a8e1a18c060bb417133e050 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nve/config @@ -0,0 +1,6 @@ +type=simplemd +plumed_modules=logmfd +arg="--plumed plumed.dat < in" +extra_files="../input.xyz" + + diff --git a/regtest/logmfd/rt-logmfd-nve/in b/regtest/logmfd/rt-logmfd-nve/in new file mode 100644 index 0000000000000000000000000000000000000000..8dd8cd686299c8d25dae4397657dcbc57f750a33 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nve/in @@ -0,0 +1,10 @@ +inputfile input.xyz +outputfile output.xyz +temperature 1.2 +tstep 0.005 +friction 1 +forcecutoff 2.5 +listcutoff 3.0 +nstep 500 +nconfig 100 trajectory.xyz +nstat 10 energies.dat diff --git a/regtest/logmfd/rt-logmfd-nve/logmfd.out.reference b/regtest/logmfd/rt-logmfd-nve/logmfd.out.reference new file mode 100644 index 0000000000000000000000000000000000000000..224cf98d5b2bfc31fa2a6478f539156f3d497592 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nve/logmfd.out.reference @@ -0,0 +1,11 @@ +# LogMFD +# CVs : d +# Mass for CV particles : 1000.000000000 +# Mass for thermostat : 24943.386300000 +# 1:iter_md, 2:Flog, 3:2*Ekin/gkb[K], 4:eta, 5:Veta, +# 6:d_fict(t), 7:d_vfict(t), 8:d_force(t), + 1 9.99256918 0.04361201 0.00000000 0.00000000 1.49969891 -0.00060217 -49.37805290 + 2 9.98176170 0.10709839 0.00000000 0.00000000 1.49922709 -0.00094364 -27.98052199 + 3 9.97382199 0.15378142 0.00000000 0.00000000 1.49866171 -0.00113076 -15.31583986 + 4 9.97995043 0.11774488 0.00000000 0.00000000 1.49816700 -0.00098944 11.55859414 + 5 9.98693691 0.07668930 0.00000000 0.00000000 1.49776774 -0.00079852 15.62476247 diff --git a/regtest/logmfd/rt-logmfd-nve/plumed.dat b/regtest/logmfd/rt-logmfd-nve/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..b2f04489d98a699066648dbd1df9c2ce8a83ddde --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nve/plumed.dat @@ -0,0 +1,12 @@ +# LogMFD parameters NVE + +d: DISTANCE ATOMS=1,2 + +LOGMFD ... + LABEL=logmfd + ARG=d + KAPPA=50000 DELTA_T=0.5 INTERVAL=100 TEMP=300.0 FLOG=10.0 FICT=1.5 MFICT=1000 VFICT=0.00 + ALPHA=4.0 THERMOSTAT=NVE FICT_MIN=0.0 FICT_MAX=10.0, + ... LOGMFD + +PRINT ARG=d,logmfd.d_fict STRIDE=100 FILE=COLVAR diff --git a/regtest/logmfd/rt-logmfd-nve/replica.out.reference b/regtest/logmfd/rt-logmfd-nve/replica.out.reference new file mode 100644 index 0000000000000000000000000000000000000000..7e011c95c2f400e0d700c318ff04ed47bca0c885 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nve/replica.out.reference @@ -0,0 +1,8 @@ +# Replica No. 0 of 1. +# 1:iter_md, 2:work, 3:weight, +# 4:d(q) + 1 0.000000e+00 1.000000e+00 1.49901244 + 2 -8.424535e-03 1.000000e+00 1.49913930 + 3 -1.565089e-02 1.000000e+00 1.49892078 + 4 -9.115915e-03 1.000000e+00 1.49889289 + 5 -1.386056e-03 1.000000e+00 1.49847949 diff --git a/regtest/logmfd/rt-logmfd-nvt/COLVAR.reference b/regtest/logmfd/rt-logmfd-nvt/COLVAR.reference new file mode 100644 index 0000000000000000000000000000000000000000..9d69226f11402a92bebe5c7ccdb71d7eb0b6c643 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nvt/COLVAR.reference @@ -0,0 +1,6 @@ +#! FIELDS time d logmfd.d_fict + 0.500000 1.173063 1.500000 + 1.000000 1.207470 1.499699 + 1.500000 1.264623 1.499227 + 2.000000 1.364253 1.498660 + 2.500000 1.456331 1.498163 diff --git a/regtest/logmfd/rt-logmfd-nvt/Makefile b/regtest/logmfd/rt-logmfd-nvt/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nvt/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/logmfd/rt-logmfd-nvt/config b/regtest/logmfd/rt-logmfd-nvt/config new file mode 100644 index 0000000000000000000000000000000000000000..fb67c7e879f8e91a6a8e1a18c060bb417133e050 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nvt/config @@ -0,0 +1,6 @@ +type=simplemd +plumed_modules=logmfd +arg="--plumed plumed.dat < in" +extra_files="../input.xyz" + + diff --git a/regtest/logmfd/rt-logmfd-nvt/in b/regtest/logmfd/rt-logmfd-nvt/in new file mode 100644 index 0000000000000000000000000000000000000000..8dd8cd686299c8d25dae4397657dcbc57f750a33 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nvt/in @@ -0,0 +1,10 @@ +inputfile input.xyz +outputfile output.xyz +temperature 1.2 +tstep 0.005 +friction 1 +forcecutoff 2.5 +listcutoff 3.0 +nstep 500 +nconfig 100 trajectory.xyz +nstat 10 energies.dat diff --git a/regtest/logmfd/rt-logmfd-nvt/logmfd.out.reference b/regtest/logmfd/rt-logmfd-nvt/logmfd.out.reference new file mode 100644 index 0000000000000000000000000000000000000000..43608d959e95983a543640f651bf86e438713717 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nvt/logmfd.out.reference @@ -0,0 +1,11 @@ +# LogMFD +# CVs : d +# Mass for CV particles : 1000.000000000 +# Mass for thermostat : 1000.000000000 +# 1:iter_md, 2:Flog, 3:2*Ekin/gkb[K], 4:eta, 5:Veta, +# 6:d_fict(t), 7:d_vfict(t), 8:d_force(t), + 1 9.99257112 0.04362783 -0.00031175 -0.00124699 1.49969886 -0.00060228 -49.37805290 + 2 9.98177141 0.10726915 -0.00124692 -0.00249371 1.49922666 -0.00094440 -27.98051515 + 3 9.97384458 0.15435749 -0.00280541 -0.00374024 1.49866023 -0.00113287 -15.31577787 + 4 9.97999107 0.11873308 -0.00498720 -0.00498691 1.49816344 -0.00099358 11.55896356 + 5 9.98700853 0.07793288 -0.00779237 -0.00623376 1.49776095 -0.00080497 15.62528327 diff --git a/regtest/logmfd/rt-logmfd-nvt/plumed.dat b/regtest/logmfd/rt-logmfd-nvt/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..cb116319ac244018d73d04eeaf8296f2bc567f96 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nvt/plumed.dat @@ -0,0 +1,24 @@ +# LogMFD parameters NVT + +d: DISTANCE ATOMS=1,2 + +LOGMFD ... + LABEL=logmfd + ARG=d + KAPPA=50000.0 + DELTA_T=0.5 + INTERVAL=100 + TEMP=300.0 + FLOG=10.0 + FICT=1.5 + MFICT=1000 + VFICT=0.00 + ALPHA=4.0 + THERMOSTAT=NVT + FICT_MIN=0.0 + FICT_MAX=10.0 + VETA=0.0 + META=1000.0 +... LOGMFD + +PRINT ARG=d,logmfd.d_fict STRIDE=100 FILE=COLVAR diff --git a/regtest/logmfd/rt-logmfd-nvt/replica.out.reference b/regtest/logmfd/rt-logmfd-nvt/replica.out.reference new file mode 100644 index 0000000000000000000000000000000000000000..4dd31b8889746a6c81a61ea7d9d4d8b291c99e2f --- /dev/null +++ b/regtest/logmfd/rt-logmfd-nvt/replica.out.reference @@ -0,0 +1,8 @@ +# Replica No. 0 of 1. +# 1:iter_md, 2:work, 3:weight, +# 4:d(q) + 1 0.000000e+00 1.000000e+00 1.49901244 + 2 -8.426061e-03 1.000000e+00 1.49913925 + 3 -1.565815e-02 1.000000e+00 1.49892035 + 4 -9.110732e-03 1.000000e+00 1.49889140 + 5 -1.348246e-03 1.000000e+00 1.49847594 diff --git a/regtest/logmfd/rt-logmfd-vs/COLVAR.reference b/regtest/logmfd/rt-logmfd-vs/COLVAR.reference new file mode 100644 index 0000000000000000000000000000000000000000..e39ffed953d96ffe1d721c8670749b8969090df0 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-vs/COLVAR.reference @@ -0,0 +1,6 @@ +#! FIELDS time d logmfd.d_fict + 0.500000 1.173063 1.500000 + 1.000000 1.206032 1.524972 + 1.500000 1.260549 1.549943 + 2.000000 1.350710 1.574915 + 2.500000 1.428247 1.599887 diff --git a/regtest/logmfd/rt-logmfd-vs/Makefile b/regtest/logmfd/rt-logmfd-vs/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/logmfd/rt-logmfd-vs/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/logmfd/rt-logmfd-vs/config b/regtest/logmfd/rt-logmfd-vs/config new file mode 100644 index 0000000000000000000000000000000000000000..fb67c7e879f8e91a6a8e1a18c060bb417133e050 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-vs/config @@ -0,0 +1,6 @@ +type=simplemd +plumed_modules=logmfd +arg="--plumed plumed.dat < in" +extra_files="../input.xyz" + + diff --git a/regtest/logmfd/rt-logmfd-vs/energies.dat b/regtest/logmfd/rt-logmfd-vs/energies.dat new file mode 100644 index 0000000000000000000000000000000000000000..d05f94868c2e214533133ca6fe5e8a387f64b443 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-vs/energies.dat @@ -0,0 +1,500 @@ +10 0.050000 14.074354 -634.565052 1645.480219 1761.212867 +20 0.100000 10.695250 -562.668342 1169.962208 1413.264578 +30 0.150000 3.636492 -561.548268 27.563475 347.606562 +40 0.200000 0.993374 -559.931505 -399.004928 4.495983 +50 0.250000 5.327557 -557.997414 305.066739 803.236811 +60 0.300000 10.381703 -565.109304 1116.726507 1696.003234 +70 0.350000 9.640969 -546.546942 1015.290083 1629.584152 +80 0.400000 4.188741 -560.744310 117.831756 800.022646 +90 0.450000 1.005476 -562.466342 -399.579255 338.894277 +100 0.500000 3.344090 -545.268649 -3.526146 809.188838 +110 0.550000 7.884009 -552.147217 725.062318 1591.422430 +120 0.600000 8.374765 -557.751181 798.960706 1763.438893 +130 0.650000 4.769539 -557.928175 214.737063 1251.105628 +140 0.700000 1.369561 -552.547273 -330.678370 754.018358 +150 0.750000 1.852360 -545.347680 -245.265297 873.442944 +160 0.800000 5.066665 -544.766162 276.033556 1446.204026 +170 0.850000 6.990580 -548.230826 584.243063 1806.012723 +180 0.900000 4.979739 -535.892932 270.824742 1540.212267 +190 0.950000 1.860874 -549.426543 -247.965014 1074.384973 +200 1.000000 1.125472 -538.298843 -355.972404 1005.500856 +210 1.050000 4.399986 -539.623728 173.174011 1569.971604 +220 1.100000 6.614774 -528.964973 542.628360 1979.462876 +230 1.150000 5.398905 -529.140342 345.482217 1807.919450 +240 1.200000 2.184756 -522.578325 -168.647836 1327.386337 +250 1.250000 1.083038 -524.415526 -348.963341 1171.597167 +260 1.300000 2.800343 -504.129883 -50.474305 1514.904079 +270 1.350000 5.136950 -524.914882 307.271013 1906.529989 +280 1.400000 5.308149 -526.656459 333.263643 1951.892599 +290 1.450000 3.002048 -525.499468 -39.167665 1610.302534 +300 1.500000 1.085127 -516.628276 -340.837635 1343.574303 +310 1.550000 2.573578 -535.514023 -118.594397 1603.635282 +320 1.600000 4.822581 -541.562076 239.695984 2005.730273 +330 1.650000 5.041920 -530.419884 286.371163 2088.026743 +340 1.700000 2.989636 -513.438332 -29.117281 1804.682495 +350 1.750000 1.254419 -506.228211 -303.012355 1554.331807 +360 1.800000 1.477589 -505.679603 -266.310235 1622.227868 +370 1.850000 3.171201 -519.928765 -6.194152 1913.904008 +380 1.900000 4.240522 -514.627920 172.336659 2106.540577 +390 1.950000 3.594041 -509.432543 72.802062 2010.430214 +400 2.000000 1.952828 -518.428834 -202.070674 1782.594980 +410 2.050000 1.338280 -531.966938 -315.165627 1689.378377 +420 2.100000 2.409292 -518.122926 -127.817576 1906.394672 +430 2.150000 3.581500 -513.328858 66.874113 2115.554212 +440 2.200000 3.423129 -524.628548 29.918352 2098.197610 +450 2.250000 2.061895 -515.454798 -181.427781 1905.514275 +460 2.300000 1.148063 -509.241797 -323.255625 1779.143275 +470 2.350000 1.585297 -514.945629 -258.127479 1858.321564 +480 2.400000 2.683444 -506.448026 -71.730029 2054.349705 +490 2.450000 3.232274 -527.813280 -4.184864 2142.909730 +500 2.500000 2.429603 -517.370734 -123.774992 2047.647119 +510 2.550000 1.197470 -510.957513 -316.967371 1865.140195 +520 2.600000 1.462323 -506.271440 -269.375089 1918.866976 +530 2.650000 2.179344 -502.680168 -149.626509 2035.621381 +540 2.700000 2.513357 -499.650078 -92.486266 2116.148936 +550 2.750000 2.262403 -515.077288 -148.568053 2074.640881 +560 2.800000 1.534023 -494.867252 -246.355462 1980.572042 +570 2.850000 1.339022 -502.937396 -286.015814 1932.776953 +580 2.900000 1.567540 -495.391083 -241.449580 1989.496152 +590 2.950000 2.215378 -508.564117 -149.672819 2082.810131 +600 3.000000 2.230358 -485.807120 -124.489055 2115.932002 +610 3.050000 1.479591 -479.001654 -239.307856 1998.181165 +620 3.100000 1.324151 -493.095084 -278.582682 1968.907243 +630 3.150000 1.384125 -486.231865 -262.003633 1986.116822 +640 3.200000 1.700949 -499.992565 -224.438776 2034.669152 +650 3.250000 1.757933 -485.194591 -200.409521 2060.882920 +660 3.300000 1.748284 -510.287352 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2855.796977 +4940 24.700000 1.368716 -481.980139 -260.248159 2875.546308 +4950 24.750000 1.652378 -502.560670 -234.875459 2905.854092 +4960 24.800000 1.715543 -506.180041 -228.262128 2921.641440 +4970 24.850000 1.434096 -485.724197 -253.400674 2904.615745 +4980 24.900000 1.355164 -493.944941 -274.408306 2877.556949 +4990 24.950000 1.452223 -509.420404 -274.160232 2873.327065 +5000 25.000000 1.428150 -487.705089 -256.344815 2897.411501 diff --git a/regtest/logmfd/rt-logmfd-vs/in b/regtest/logmfd/rt-logmfd-vs/in new file mode 100644 index 0000000000000000000000000000000000000000..8dd8cd686299c8d25dae4397657dcbc57f750a33 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-vs/in @@ -0,0 +1,10 @@ +inputfile input.xyz +outputfile output.xyz +temperature 1.2 +tstep 0.005 +friction 1 +forcecutoff 2.5 +listcutoff 3.0 +nstep 500 +nconfig 100 trajectory.xyz +nstat 10 energies.dat diff --git a/regtest/logmfd/rt-logmfd-vs/logmfd.out.reference b/regtest/logmfd/rt-logmfd-vs/logmfd.out.reference new file mode 100644 index 0000000000000000000000000000000000000000..32347a003bdd56bd25d4830e33053744c56857ad --- /dev/null +++ b/regtest/logmfd/rt-logmfd-vs/logmfd.out.reference @@ -0,0 +1,11 @@ +# LogMFD +# CVs : d +# Mass for CV particles : 1000.000000000 +# Mass for thermostat : 24943.386300000 +# 1:iter_md, 2:Flog, 3:2*Ekin/gkb[K], 4:eta, 5:Veta, +# 6:d_fict(t), 7:d_vfict(t), 8:d_force(t), + 1 11.31874011 300.00000000 0.00000000 0.00000000 1.52497168 0.04994335 -49.37805290 + 2 12.11796798 300.00000000 0.00000000 0.00000000 1.54994335 0.04994335 -30.84486807 + 3 12.64372631 300.00000000 0.00000000 0.00000000 1.57491503 0.04994335 -20.57601661 + 4 12.62225551 300.00000000 0.00000000 0.00000000 1.59988671 0.04994335 0.86059445 + 5 12.39455605 300.00000000 0.00000000 0.00000000 1.62485839 0.04994335 9.20815359 diff --git a/regtest/logmfd/rt-logmfd-vs/plumed.dat b/regtest/logmfd/rt-logmfd-vs/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..76d367a4ff4be3386e961e51f69fb7c8c3a7e790 --- /dev/null +++ b/regtest/logmfd/rt-logmfd-vs/plumed.dat @@ -0,0 +1,22 @@ +# LogMFD parameters VS + +d: DISTANCE ATOMS=1,2 + +LOGMFD ... + LABEL=logmfd + ARG=d + KAPPA=50000.0 + DELTA_T=0.5 + INTERVAL=100 + TEMP=300.0 + FLOG=10.0 + FICT=1.5 + MFICT=1000 + VFICT=0.00 + ALPHA=4.0 + THERMOSTAT=VS + FICT_MIN=0.0 + FICT_MAX=10.0 +... LOGMFD + +PRINT ARG=d,logmfd.d_fict STRIDE=100 FILE=COLVAR diff --git a/regtest/logmfd/rt-logmfd-vs/replica.out.reference b/regtest/logmfd/rt-logmfd-vs/replica.out.reference new file mode 100644 index 0000000000000000000000000000000000000000..2974531ae72d84834478e302c1817beec520450b --- /dev/null +++ b/regtest/logmfd/rt-logmfd-vs/replica.out.reference @@ -0,0 +1,8 @@ +# Replica No. 0 of 1. +# 1:iter_md, 2:work, 3:weight, +# 4:d(q) + 1 1.233053e+00 1.000000e+00 1.49901244 + 2 2.003301e+00 1.000000e+00 1.52435478 + 3 2.517119e+00 1.000000e+00 1.54953183 + 4 2.495628e+00 1.000000e+00 1.57493224 + 5 2.265685e+00 1.000000e+00 1.60007087