Project ID: plumID:23.017
Source: QM-MM_MD/8atomsCV/plumed.dat
Originally used with PLUMED version: 2.9
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes
tested onv2.10
tested onmaster
UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A
a_1_1: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3026 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
a_1_2: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3027 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
a_1_3: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3605 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
a_1_4: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3606 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
a_1_5: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3607 R_0The r_0 parameter of the switching function=1.4 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
a_1_6: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7689 R_0The r_0 parameter of the switching function=1.8 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
a_1_7: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	
a_1_8: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3026 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching function=1.8 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10	

a_2_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_2 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_2_2: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3027 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_2_3: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3605 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_2_4: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3606 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_2_5: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3607 R_0The r_0 parameter of the switching function=1.4 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_2_6: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7689 R_0The r_0 parameter of the switching function=1.8 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_2_7: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_2_8: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3027 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching function=1.8 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10
a_3_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_3 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_3_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_3 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_3_3: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3605 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3605 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_3_4: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3605 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3606 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_3_5: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3605 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3607 R_0The r_0 parameter of the switching function=1.4 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_3_6: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3605 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7689 R_0The r_0 parameter of the switching function=1.8 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_3_7: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3605 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_3_8: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3605 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching function=1.8 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10
a_4_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_4 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_4_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_4 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_4_3: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_4 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_4_4: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3606 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3606 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_4_5: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3606 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3607 R_0The r_0 parameter of the switching function=1.4 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_4_6: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3606 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7689 R_0The r_0 parameter of the switching function=1.8 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_4_7: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3606 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_4_8: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3606 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching function=1.8 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10
a_5_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_5 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_5_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_5 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_5_3: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_5 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_5_4: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_5 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_5_5: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3607 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=3607 R_0The r_0 parameter of the switching function=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_5_6: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3607 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7689 R_0The r_0 parameter of the switching function=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_5_7: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3607 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 R_0The r_0 parameter of the switching function=1.4 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_5_8: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=3607 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching function=1.2 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10
a_6_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_6_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_6_3: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_6_4: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_6_5: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_6 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_6_6: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=7689 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7689 R_0The r_0 parameter of the switching function=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_6_7: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=7689 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 R_0The r_0 parameter of the switching function=1.8 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_6_8: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=7689 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching function=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10
a_7_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_7_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_7_3: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_7_4: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_7_5: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_7_6: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_6_7 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_7_7: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=7699 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7699 R_0The r_0 parameter of the switching function=1.6 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10 a_7_8: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=7699 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching function=1.8 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10
a_8_1: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_1_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_8_2: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_2_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_8_3: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_3_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_8_4: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_4_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_8_5: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_5_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_8_6: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_6_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_8_7: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=a_7_8 FUNCthe function you wish to evaluate=x PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO a_8_8: COORDINATIONCalculate coordination numbers. This action has hidden defaults. More details GROUPAFirst list of atoms=7700 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=7700 R_0The r_0 parameter of the switching function=1.7 NN The n parameter of the switching function =6 MM The m parameter of the switching function; 0 implies 2*NN=10

cv: PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More details FILEFilename of the PyTorch compiled model=08_cv.pt ARGthe labels of the values from which the function is calculated=,a_1_1,a_1_2,a_1_3,a_1_4,a_1_5,a_1_6,a_1_7,a_1_8,a_2_1,a_2_2,a_2_3,a_2_4,a_2_5,a_2_6,a_2_7,a_2_8,a_3_1,a_3_2,a_3_3,a_3_4,a_3_5,a_3_6,a_3_7,a_3_8,a_4_1,a_4_2,a_4_3,a_4_4,a_4_5,a_4_6,a_4_7,a_4_8,a_5_1,a_5_2,a_5_3,a_5_4,a_5_5,a_5_6,a_5_7,a_5_8,a_6_1,a_6_2,a_6_3,a_6_4,a_6_5,a_6_6,a_6_7,a_6_8,a_7_1,a_7_2,a_7_3,a_7_4,a_7_5,a_7_6,a_7_7,a_7_8,a_8_1,a_8_2,a_8_3,a_8_4,a_8_5,a_8_6,a_8_7,a_8_8 opes: OPES_METAD_EXPLOREOn-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. This action has hidden defaults. More details ... ARGthe labels of the scalars on which the bias will act=cv.* PACEthe frequency for kernel deposition=100 BARRIERthe free energy barrier to be overcome=50 TEMP temperature=300.0 ...
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=cv.*,opes.* FILEthe name of the file on which to output these quantities=colvar STRIDE the frequency with which the quantities of interest should be output=1