From c3903efb467591021773faf338d0e3037f1804cd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 9 Aug 2020 16:45:21 -0400 Subject: [PATCH] add test for berendsen barostat --- .../fix-timestep-press_berendsen_iso.yaml | 74 +++++++++++++++++++ 1 file changed, 74 insertions(+) create mode 100644 unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml diff --git a/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml b/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml new file mode 100644 index 0000000000..50fecca26e --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml @@ -0,0 +1,74 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Sun Aug 9 16:44:09 202 +epsilon: 1e-14 +prerequisites: ! | + atom full + fix press/berendsen +pre_commands: ! "" +post_commands: ! | + fix all solute nve + fix test solute press/berendsen iso 5000.0 5000.0 10000.0 +input_file: in.fourmol +natoms: 29 +run_pos: ! |2 + 1 -3.6091419640167377e-01 2.6210042442829291e+00 -1.4984543782111359e-01 + 2 2.4583442254128229e-01 3.1176398944387440e+00 -8.6300444750170513e-01 + 3 -8.1170826716459299e-01 1.3101828007635898e+00 -6.2713226307370373e-01 + 4 -1.7336960306857696e+00 1.5686697778612544e+00 -1.2852651188809725e+00 + 5 -1.0267873549947240e+00 9.8546732001318738e-01 4.4606118426580821e-01 + 6 2.0034867210734220e-01 2.9097282985659234e-01 -1.2794959682827871e+00 + 7 2.8299304139111126e-01 -9.8971366280871109e-03 -2.6079072079700492e+00 + 8 1.1567019406452035e+00 -5.0320777137791950e-01 -6.5066789277800829e-01 + 9 1.3732138945027508e+00 -2.5804705857834254e-01 3.1851554818701366e-01 + 10 2.0708419798525339e+00 -1.5132911463394798e+00 -9.9967437361937339e-01 + 11 1.8049815045625648e+00 -2.0813005716784030e+00 -1.9515807899323248e+00 + 12 3.0834039834618219e+00 -5.0557862158481992e-01 -1.6756212406218332e+00 + 13 4.1783682097723682e+00 -9.2652704672170039e-01 -1.6934491042591890e+00 + 14 2.6655292547319247e+00 -4.2915649775420750e-01 -2.7647457742559025e+00 + 15 3.0458718015659878e+00 5.8869699617545557e-01 -1.2691368849082085e+00 + 16 2.7270813732203978e+00 -2.5185818891185647e+00 2.4266264399741999e-02 + 17 2.2587656442341126e+00 -2.1904173482747842e+00 1.2714909120545990e+00 + 18 2.1722236548934637e+00 3.1811222422167020e+00 -3.6651558864447722e+00 + 19 1.5379398556770809e+00 2.7753418525421392e+00 -4.4335720571436505e+00 + 20 2.8297017791404011e+00 3.8806130275561390e+00 -4.1086350730387107e+00 + 21 5.0810595653127395e+00 -4.2726993761468854e+00 -3.7759986457351467e+00 + 22 4.5159944054286365e+00 -4.4096375699551125e+00 -4.6625229101194083e+00 + 23 5.9544012798554879e+00 -3.7485298730844976e+00 -4.0497269160892424e+00 + 24 2.0985901295728704e+00 3.3220427620224413e+00 3.3458828955531530e+00 + 25 1.2909018438727013e+00 3.4520688721361132e+00 2.6668745139627088e+00 + 26 2.6369964922780786e+00 4.2260159402561364e+00 3.4067459518439538e+00 + 27 -2.1362659018083896e+00 -4.5674848292640569e+00 2.2474082834952522e+00 + 28 -2.9552202082294778e+00 -4.2155356436588987e+00 1.6932958531971636e+00 + 29 -1.4526234281463211e+00 -3.7726615685777620e+00 2.4133434299397827e+00 +run_vel: ! |2 + 1 6.8612579444768231e-03 9.3588988693932805e-03 -2.4583492777823684e-04 + 2 -5.0360784274195033e-04 2.9726176692813336e-04 5.5601612371459462e-03 + 3 -4.7155832907463452e-03 -5.2759387113087341e-03 -1.2616380301006356e-03 + 4 9.0720438238635814e-04 -7.5770223054582126e-03 2.0478412627257941e-03 + 5 -9.5789948666970045e-03 -7.8707074219574475e-03 -7.9287843977473432e-03 + 6 -2.5864536864176637e-02 3.1782714744452420e-02 2.5357940964759636e-02 + 7 1.7503976604491542e-04 -6.5115623482965013e-03 -3.3939736089235235e-02 + 8 6.1789956534982508e-03 -3.2385611493897320e-03 2.5198707320088474e-02 + 9 -1.0477317219362496e-03 8.0710832498008555e-04 3.3332742003808645e-03 + 10 2.0007827220591145e-02 -1.7400965483689801e-02 -1.1413325470549929e-02 + 11 -3.3990745583665129e-03 -7.3619037098941514e-04 2.4449145139565686e-03 + 12 1.3760114048527200e-03 -8.1425901890779418e-04 -2.9046493957496202e-03 + 13 -2.5828376034205732e-03 7.7834697286519742e-03 -6.8243437049079190e-04 + 14 5.4336022535973862e-03 -6.1421574327034621e-03 1.3592225966609420e-03 + 15 -1.7549740615613416e-03 -1.1133323565619430e-02 4.2071260576439420e-03 + 16 1.0367443974825941e-02 -6.4589866626159186e-03 -2.8766731056347843e-02 + 17 -7.5963042220266912e-03 6.0593621716489411e-03 2.3127705683585555e-02 + 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 + 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 + 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 + 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 + 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 + 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 + 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 + 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 + 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 + 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 + 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 + 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 +...