diff --git a/.DS_Store b/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..567e7e8b7b8826f5327abfb6d2c9abdab530b001 Binary files /dev/null and b/.DS_Store differ diff --git a/1_DNAModels/.DS_Store b/1_DNAModels/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..7f40061918ad5804a97dbbe294b12dd7306f3b3d Binary files /dev/null and b/1_DNAModels/.DS_Store differ diff --git a/1_DNAModels/1_BeadSpring/.DS_Store b/1_DNAModels/1_BeadSpring/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..37252aed936ec0a01723a256eec9667ed23009db Binary files /dev/null and b/1_DNAModels/1_BeadSpring/.DS_Store differ diff --git a/1_DNAModels/1_BeadSpring/linear/.DS_Store b/1_DNAModels/1_BeadSpring/linear/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..10cda49e6079cc13207359bfe85742c607ee766a Binary files /dev/null and b/1_DNAModels/1_BeadSpring/linear/.DS_Store differ diff --git a/1_DNAModels/1_BeadSpring/linear/2_equilibration/bash.run.sh b/1_DNAModels/1_BeadSpring/linear/2_equilibration/bash.run.sh index 10b4645f05cee07bca072464d8c9b417fb8754a1..731ebc69f2bcb867eeb7e9ad8cda5a513d47ae30 100755 --- a/1_DNAModels/1_BeadSpring/linear/2_equilibration/bash.run.sh +++ b/1_DNAModels/1_BeadSpring/linear/2_equilibration/bash.run.sh @@ -1,8 +1,10 @@ #!/bin/bash +#Current working directory variable +cwd=`pwd` #Location of the LAMMPS executables -LAMMPS="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_serial_29Oct20" -LAMMPSparallel="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_mpi_29Oct20" +LAMMPS="${cwd}/../../../../lmp_serial_29Sept2021" +LAMMPSparallel="${cwd}/../../../../lmp_mpi_29Sept2021" #Name of the lammps script to run lscript="eq.lammps" @@ -12,9 +14,6 @@ intl="poly.m1.n100.rho0.001.linear" #Number of cpu's to use in the simulation ncpu=1 - -#Current working directory variable -cwd=`pwd` mkdir -p REP1 cd REP1 @@ -28,4 +27,4 @@ cwd=`pwd` echo "variable seedthermo equal ${r1}" > parameters.dat echo "variable seedthermo1 equal ${r2}" >> parameters.dat - mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} + mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} \ No newline at end of file diff --git a/1_DNAModels/1_BeadSpring/linear/3_run/bash.run.sh b/1_DNAModels/1_BeadSpring/linear/3_run/bash.run.sh index 8c02b3226e368c9c01e380a0bc88c31d654f967c..bbcf52e9abf46cb35d99639a563d6cab7e999535 100755 --- a/1_DNAModels/1_BeadSpring/linear/3_run/bash.run.sh +++ b/1_DNAModels/1_BeadSpring/linear/3_run/bash.run.sh @@ -1,17 +1,16 @@ #!/bin/bash +#Current working directory variable +cwd=`pwd` #Location of the LAMMPS executables -LAMMPS="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_serial_29Oct20" -LAMMPSparallel="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_mpi_29Oct20" +LAMMPS="${cwd}/../../../../lmp_serial_29Sept2021" +LAMMPSparallel="${cwd}/../../../../lmp_mpi_29Sept2021" #Name of the lammps script to run lscript="run.lammps" #Number of cpu's to use in the simulation ncpu=1 - -#Current working directory variable -cwd=`pwd` mkdir -p REP1 cd REP1 @@ -24,4 +23,4 @@ cwd=`pwd` echo "variable seedthermo equal ${r1}" > parameters.dat echo "variable seedthermo1 equal ${r2}" >> parameters.dat - mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} + mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} \ No newline at end of file diff --git a/1_DNAModels/1_BeadSpring/ring/.DS_Store b/1_DNAModels/1_BeadSpring/ring/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..10cda49e6079cc13207359bfe85742c607ee766a Binary files /dev/null and b/1_DNAModels/1_BeadSpring/ring/.DS_Store differ diff --git a/1_DNAModels/1_BeadSpring/ring/2_equilibration/bash.run.sh b/1_DNAModels/1_BeadSpring/ring/2_equilibration/bash.run.sh index 4132e6e9615aef780833f6744e3dd540ad867ad4..60ceb65caffae26e6d7e8867fd6282d8f871bb50 100755 --- a/1_DNAModels/1_BeadSpring/ring/2_equilibration/bash.run.sh +++ b/1_DNAModels/1_BeadSpring/ring/2_equilibration/bash.run.sh @@ -1,8 +1,10 @@ #!/bin/bash +#Current working directory variable +cwd=`pwd` #Location of the LAMMPS executables -LAMMPS="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_serial_29Oct20" -LAMMPSparallel="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_mpi_29Oct20" +LAMMPS="${cwd}/../../../../lmp_serial_29Sept2021" +LAMMPSparallel="${cwd}/../../../../lmp_mpi_29Sept2021" #Name of the lammps script to run lscript="eq.lammps" @@ -12,9 +14,6 @@ intr="poly.m1.n100.rho0.001.ring" #Number of cpu's to use in the simulation ncpu=1 - -#Current working directory variable -cwd=`pwd` mkdir -p REP1 cd REP1 @@ -28,4 +27,4 @@ cwd=`pwd` echo "variable seedthermo equal ${r1}" > parameters.dat echo "variable seedthermo1 equal ${r2}" >> parameters.dat - mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} + mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} \ No newline at end of file diff --git a/1_DNAModels/1_BeadSpring/ring/3_run/bash.run.sh b/1_DNAModels/1_BeadSpring/ring/3_run/bash.run.sh index 8c02b3226e368c9c01e380a0bc88c31d654f967c..bbcf52e9abf46cb35d99639a563d6cab7e999535 100755 --- a/1_DNAModels/1_BeadSpring/ring/3_run/bash.run.sh +++ b/1_DNAModels/1_BeadSpring/ring/3_run/bash.run.sh @@ -1,17 +1,16 @@ #!/bin/bash +#Current working directory variable +cwd=`pwd` #Location of the LAMMPS executables -LAMMPS="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_serial_29Oct20" -LAMMPSparallel="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_mpi_29Oct20" +LAMMPS="${cwd}/../../../../lmp_serial_29Sept2021" +LAMMPSparallel="${cwd}/../../../../lmp_mpi_29Sept2021" #Name of the lammps script to run lscript="run.lammps" #Number of cpu's to use in the simulation ncpu=1 - -#Current working directory variable -cwd=`pwd` mkdir -p REP1 cd REP1 @@ -24,4 +23,4 @@ cwd=`pwd` echo "variable seedthermo equal ${r1}" > parameters.dat echo "variable seedthermo1 equal ${r2}" >> parameters.dat - mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} + mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} \ No newline at end of file diff --git a/1_DNAModels/2_dsDNA/.DS_Store b/1_DNAModels/2_dsDNA/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..fc9efd6fa59d772f76902c2c2a4d30f9fb8ebd39 Binary files /dev/null and b/1_DNAModels/2_dsDNA/.DS_Store differ diff --git a/1_DNAModels/2_dsDNA/linear/.DS_Store b/1_DNAModels/2_dsDNA/linear/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..10cda49e6079cc13207359bfe85742c607ee766a Binary files /dev/null and b/1_DNAModels/2_dsDNA/linear/.DS_Store differ diff --git a/1_DNAModels/2_dsDNA/linear/2_equilibration/bash.run.sh b/1_DNAModels/2_dsDNA/linear/2_equilibration/bash.run.sh index 47b90f4c42074e815c7f55bca3cae099d872c6ed..4c43512bdb126dcb576930fea853e710e2461747 100755 --- a/1_DNAModels/2_dsDNA/linear/2_equilibration/bash.run.sh +++ b/1_DNAModels/2_dsDNA/linear/2_equilibration/bash.run.sh @@ -1,8 +1,10 @@ #!/bin/bash +#Current working directory variable +cwd=`pwd` #Location of the LAMMPS executables -LAMMPS="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_serial_29Oct20" -LAMMPSparallel="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_mpi_29Oct20" +LAMMPS="${cwd}/../../../../lmp_serial_29Sept2021" +LAMMPSparallel="${cwd}/../../../../lmp_mpi_29Sept2021" #Name of the lammps script to run lscript="commands_lammps_dsDNA" @@ -18,9 +20,6 @@ intl="initial_configuration_lineardsDNA_N${nbp}_T${T}" #Number of cpu's to use in the simulation ncpu=1 - -#Current working directory variable -cwd=`pwd` mkdir -p REP1 cd REP1 @@ -34,4 +33,4 @@ cwd=`pwd` echo "variable seedthermo equal ${r1}" > parameters.dat echo "variable seedthermo1 equal ${r2}" >> parameters.dat - mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} + mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} \ No newline at end of file diff --git a/1_DNAModels/2_dsDNA/linear/3_run/bash.run.sh b/1_DNAModels/2_dsDNA/linear/3_run/bash.run.sh index a698914b648a1fe9840c928b3682e9d98fab3e56..eb50fb9d4c8b69dfd31aaaf9ba06919b628a44b8 100755 --- a/1_DNAModels/2_dsDNA/linear/3_run/bash.run.sh +++ b/1_DNAModels/2_dsDNA/linear/3_run/bash.run.sh @@ -1,8 +1,10 @@ #!/bin/bash +#Current working directory variable +cwd=`pwd` #Location of the LAMMPS executables -LAMMPS="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_serial_29Oct20" -LAMMPSparallel="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_mpi_29Oct20" +LAMMPS="${cwd}/../../../../lmp_serial_29Sept2021" +LAMMPSparallel="${cwd}/../../../../lmp_mpi_29Sept2021" #Name of the lammps script to run lscript="commands_lammps_dsDNA" @@ -19,9 +21,6 @@ intl="equilibrated_configuration_lineardsDNA_N${N}_T${T}" #Number of cpu's to use in the simulation ncpu=1 -#Current working directory variable -cwd=`pwd` - mkdir -p REP1 cd REP1 @@ -34,4 +33,4 @@ cwd=`pwd` echo "variable seedthermo equal ${r1}" > parameters.dat echo "variable seedthermo1 equal ${r2}" >> parameters.dat - mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} + mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} \ No newline at end of file diff --git a/1_DNAModels/2_dsDNA/ringDNA/.DS_Store b/1_DNAModels/2_dsDNA/ringDNA/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..54e6c5562d88540d894c38dcd083df4910f93058 Binary files /dev/null and b/1_DNAModels/2_dsDNA/ringDNA/.DS_Store differ diff --git a/1_DNAModels/2_dsDNA/ringDNA/2_equilibration/bash.run.sh b/1_DNAModels/2_dsDNA/ringDNA/2_equilibration/bash.run.sh index b6969f343430141c17dc6bd253e8987358210a87..08e820a075a23e08c2dbf24c6d43cb31f83d7ea8 100755 --- a/1_DNAModels/2_dsDNA/ringDNA/2_equilibration/bash.run.sh +++ b/1_DNAModels/2_dsDNA/ringDNA/2_equilibration/bash.run.sh @@ -1,8 +1,10 @@ #!/bin/bash +#Current working directory variable +cwd=`pwd` #Location of the LAMMPS executables -LAMMPS="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_serial_29Oct20" -LAMMPSparallel="/Disk/ds-sopa-personal/ygutier2/SoftwareMD/lammps-29Oct20/exec/lmp_mpi_29Oct20" +LAMMPS="${cwd}/../../../../lmp_serial_29Sept2021" +LAMMPSparallel="${cwd}/../../../../lmp_mpi_29Sept2021" #Name of the lammps script to run lscript="commands_lammps_dsDNA" @@ -19,9 +21,6 @@ intl="initial_configuration_ringdsDNA_N${nbp}_T${T}" #Number of cpu's to use in the simulation ncpu=1 - -#Current working directory variable -cwd=`pwd` mkdir -p REP1 cd REP1 @@ -44,4 +43,4 @@ cwd=`pwd` echo "variable seedthermo equal ${r1}" > parameters.dat echo "variable seedthermo1 equal ${r2}" >> parameters.dat - mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} + mpirun -np ${ncpu} ${LAMMPSparallel} -in ${lscript} \ No newline at end of file diff --git a/2_Melting/.DS_Store b/2_Melting/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..11fc59f2f1cb5fae362eb1bed446a7e75aef2edc Binary files /dev/null and b/2_Melting/.DS_Store differ diff --git a/lmp_serial_29Sep2021 b/lmp_serial_29Sep2021 new file mode 100755 index 0000000000000000000000000000000000000000..f23d6aa76f2ae3bba1771b962c4c572d63cc1262 Binary files /dev/null and b/lmp_serial_29Sep2021 differ