Restart CP2K in combination with PLUMED

[Ivan Gladich]

Dear CP2K users,

 

I am trying to perform a Parallel-Bias-Metadynamics (PBMTD) with 4 
collective variables using CP2K with PLUMED. 

I need to restart my job due to limited wall-time. In order to do that, I 
add the keyword RESTART in my plumed input file (plumed-INTERFACE.dat, 
reported at the end of this e-mail) and moved my name-1.restart to my new 
input.inp

 

I have trouble to understand weather CP2K reads the HILLS from the previous 
run. 

Indeed, if I look to my restart file at the end of my run, i.e., 
name-1.restart I see

 

….  

&FREE_ENERGY

     &METADYN

       USE_PLUMED  T

       PLUMED_INPUT_FILE ./plumed-INTERFACE.dat

       *MIN_DISP     1.0615835964719429-315*

       *OLD_HILL_NUMBER  10*

*       OLD_HILL_STEP  3*

*       STEP_START_VAL  0*

*       NHILLS_START_VAL  0*

     &END METADYN

   &END FREE_ENERGY

 

 

However, looking at my HILLS_CV1 I see only 7 HILLS and not 10. 

 

#! FIELDS time CV1 sigma_CV1 height biasf

#! SET multivariate false

#! SET lower_int                     0.1

#! SET upper_int                     0.8

0.1      0.217266562796277      0.02     0.125                              
                 1

0.2     0.2936198444007882     0.02     
0.1278172375417205                      1

0.3     0.2412175463224225     0.02     
0.1298140293368595                      1

0.4     0.1994478569496484     0.02     
0.1313717624399164                      1

0.5     0.2613479610120761     0.02     
0.1328206828537875                      1

0.6     0.2066293608632866     0.02     
0.1258139909199534                      1

0.7     0.2178125278891341     0.02     
0.1246665526232246                      1

 

Looking in the manual on 


MIN_DISP, OLD_HILL_NUMBER,    OLD_HILL_STEP, STEP_START_VAL, 
NHILLS_START_VAL

 

it seems to me that CP2K is not reading the COLVAR and HILLS files from the 
previous run when I restart the simulation. 

Do I misunderstand or missed something? 

 

Thank you very much for your help and any possible suggestions

 

Best

 

 

Ivan



> plumed-INTERFACE.dat


RESTART

FLUSH STRIDE=1



CV1: DISTANCE ATOMS=5,360

UPPER_WALLS ARG=CV1 AT=0.8 KAPPA=150.0 EXP=2 EPS=1 OFFSET=0 LABEL=uwall

LOWER_WALLS ARG=CV1 AT=0.1 KAPPA=150.0  EXP=2 EPS=1 OFFSET=0 LABEL=lwall



COORDINATION ...

GROUPA=358

GROUPB=8,9,11,12,14,15,17,18,20,21,23,24,26,27,29,30,32,33,35,36,38,39,41,42,44,45,47,48,50,51,53,54,56,57,59,60,62,63,65,66,68,69,71,72,74,75,77,78,80,81,83,84,86,87,89,90,92,93,95,96,98,99,101,102,104,105,107,108,110,111,113,114,116,117,119,120,122,123,125,126,128,129,131,132,134,135,137,138,140,141,143,144,146,147,149,150,152,153,155,156,158,159,161,162,164,165,167,168,170,171,173,174,176,177,179,180,182,183,185,186,188,189,191,192,194,195,197,198,200,201,203,204,206,207,209,210,212,213,215,216,218,219,221,222,224,225,227,228,230,231,233,234,236,237,239,240,242,243,245,246,248,249,251,252,254,255,257,258,260,261,263,264,266,267,269,270,272,273,275,276,278,279,281,282,284,285,287,288,290,291,293,294,296,297,299,300,302,303,305,306,308,309,311,312,314,315,317,318,320,321,323,324,326,327,329,330,332,333,335,336,338,339,341,342,344,345,347,348,350,351,353,354,356,357,362,363,365,366,368,369,371,372,374,375,377,378,380,381,383,384,386,387,389,390,392,393,395,396,398,399,401,402,404,405,407,408,410,411,413,414,416,417,419,420,422,423,425,426,428,429,431,432,434,435,437,438,440,441,443,444,446,447,449,450,452,453,455,456,458,459,461,462,464,465,467,468,470,471,473,474,476,477,479,480,482,483,485,486,488,489,491,492,494,495,497,498,500,501,503,504,506,507,509,510,512,513,515,516,518,519,521,522,524,525,527,528,530,531,533,534,536,537,539,540,542,543,545,546,548,549,551,552,554,555,557,558,560,561,563,564,566,567,569,570,572,573,575,576,578,579,581,582,584,585,587,588,590,591,593,594,596,597,599,600,602,603,605,606,608,609,611,612,614,615,617,618,620,621,623,624,626,627,629,630,632,633,635,636,638,639,641,642,644,645,647,648,650,651,653,654,656,657,659,660

R_0=0.13 NN=8 MM=16 LABEL=CV2

... COORDINATION



COORDINATION ...

GROUPA=1

GROUPB=7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97,100,103,106,109,112,115,118,121,124,127,130,133,136,139,142,145,148,151,154,157,160,163,166,169,172,175,178,181,184,187,190,193,196,199,202,205,208,211,214,217,220,223,226,229,232,235,238,241,244,247,250,253,256,259,262,265,268,271,274,277,280,283,286,289,292,295,298,301,304,307,310,313,316,319,322,325,328,331,334,337,340,343,346,349,352,355,358,361,364,367,370,373,376,379,382,385,388,391,394,397,400,403,406,409,412,415,418,421,424,427,430,433,436,439,442,445,448,451,454,457,460,463,466,469,472,475,478,481,484,487,490,493,496,499,502,505,508,511,514,517,520,523,526,529,532,535,538,541,544,547,550,553,556,559,562,565,568,571,574,577,580,583,586,589,592,595,598,601,604,607,610,613,616,619,622,625,628,631,634,637,640,643,646,649,652,655,658

R_0=0.14 NN=8 MM=16 LABEL=CV3

... COORDINATION


CV4: TORSION ATOMS=1,3,5,6


PBMETAD ARG=CV1,CV2,CV3,CV4 SIGMA=0.02,0.04,0.04,0.2 HEIGHT=0.5 PACE=200 
TEMP=300 INTERVAL_MIN=0.1,0,0,-pi INTERVAL_MAX=0.8,0.95,0.9,pi LABEL=pb 
FILE=HILLS_CV1,HILLS_CV2,HILLS_CV3,HILLS_CV4

PRINT ARG=CV1,CV2,CV3,CV4,pb.bias,uwall.bias,lwall.bias STRIDE=1 FILE=COLVAR
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