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---
> ! if (ntp .gt. 0) then
> !
> ! write(mdout, '(a,a)') error_hdr, 'REMD cannot be run with ntp > 0!'
> ! inerr = 1
> !
> ! end if
$ diff amber16/src/pmemd/src/runmd.F90 amber16_pressremdPROPER/src/pmemd/src/runmd.F90
895c895,896
< si(si_kin_ene) / fac(1), print_exch_data, &
---
> si(si_kin_ene) / fac(1), pres0, &
> si(si_volume), print_exch_data, &
$ diff amber16/src/pmemd/src/remd_exchg.F90 amber16_pressremdPROPER/src/pmemd/src/remd_exchg.F90
68c68,69
< use pmemd_lib_mod, only : strip
---
> use pmemd_lib_mod, only : strip,mexit
>
158,159c159,162
< call temperature_exchange(atm_cnt, vel, remd_ptot, my_dim, remd_size, &
< actual_temperature, .true., mdloop)
---
> write(mdout, '(/,a)') ' PV for 2D-REMD not implemented. Exiting.'
> call mexit(mdout, 1)
> !call temperature_exchange(atm_cnt, vel, remd_ptot, my_dim, remd_size, &
> ! actual_temperature, .true., mdloop)
314a318
> actual_pressure, actual_volume, &
330a335,336
> double precision, intent(in) :: actual_pressure
> double precision, intent(in) :: actual_volume
340a347,348
> double precision :: real_pres
> double precision :: real_vol
347c355
< integer, parameter :: SIZE_EXCHANGE_DATA = 6 ! for mpi_gather
---
> integer, parameter :: SIZE_EXCHANGE_DATA = 8 ! for mpi_gather
354a363
> double precision :: pressurevolumedelta
392a402,403
> my_exch_data%real_pres = actual_pressure
> my_exch_data%real_vol = actual_volume
460a472,480
> ! * 0.0602214 / 4184 converts units to kcal/mol
> pressurevolumedelta = &
> (((ONEKB / my_exch_data%temp0) * &
> my_exch_data%real_pres) - &
> ((ONEKB / exch_data_tbl(neighbor_rank+1)%temp0) * &
> exch_data_tbl(neighbor_rank+1)%real_pres)) * &
> (my_exch_data%real_vol - exch_data_tbl(neighbor_rank+1)%real_vol) * &
> 0.0602214 / 4184.0
>
465c485,486
< (my_exch_data%temp0 * exch_data_tbl(neighbor_rank+1)%temp0)
---
> (my_exch_data%temp0 * exch_data_tbl(neighbor_rank+1)%temp0) &
> - pressurevolumedelta
485,487c506,515
< write(mdout,'(a8,E16.6,a8,E16.6,a12,f10.2)') &
< "Metrop= ",metrop," delta= ",delta," o_scaling= ", &
< 1 / my_exch_data%scaling
---
> write(mdout,'(a8,E16.6,a8,E16.6,a8,E16.6,a5,E16.6,a5,E16.6,a5,E16.6,a5,E16.6,a5,E16.6,a5,E16.6,a12,f10.2)') &
> "Metrop= ",metrop," delta= ",delta, &
> " pvwrk= ", pressurevolumedelta, &
> " T1= ", my_exch_data%temp0, &
> " T2= ", exch_data_tbl(neighbor_rank+1)%temp0, &
> " P1= ", my_exch_data%real_pres, &
> " P2= ", exch_data_tbl(neighbor_rank+1)%real_pres, &
> " V1= ", my_exch_data%real_vol, &
> " V2= ", exch_data_tbl(neighbor_rank+1)%real_vol, &
> " o_scaling= ", 1 / my_exch_data%scaling
$ diff amber16/src/pmemd/src/cuda/gpu.cpp amber16_pressremdPROPER/src/pmemd/src/cuda/gpu.cpp
6306,6325c6306,6325
< if (skin <= 0.5)
< {
< printf("ERROR: Calculation halted.");
< printf(" Periodic box dimensions have changed too much from their initial values.\n");
< printf(" Your system density has likely changed by a large amount, probably from\n");
< printf(" starting the simulation from a structure a long way from equilibrium.\n");
< printf("\n");
< printf(" [Although this error can also occur if the simulation has blown up for some reason]\n");
< printf("\n");
< printf(" The GPU code does not automatically reorganize grid cells and thus you\n");
< printf(" will need to restart the calculation from the previous restart file.\n");
< printf(" This will generate new grid cells and allow the calculation to continue.\n");
< printf(" It may be necessary to repeat this restarting multiple times if your system\n");
< printf(" is a long way from an equilibrated density.\n");
< printf("\n");
< printf(" Alternatively you can run with the CPU code until the density has converged\n");
< printf(" and then switch back to the GPU code.\n");
< printf("\n");
< exit(-1);
< }
---
> // if (skin <= 0.5)
> // {
> // printf("ERROR: Calculation halted.");
> // printf(" Periodic box dimensions have changed too much from their initial values.\n");
> // printf(" Your system density has likely changed by a large amount, probably from\n");
> // printf(" starting the simulation from a structure a long way from equilibrium.\n");
> // printf("\n");
> // printf(" [Although this error can also occur if the simulation has blown up for some reason]\n");
> // printf("\n");
> // printf(" The GPU code does not automatically reorganize grid cells and thus you\n");
> // printf(" will need to restart the calculation from the previous restart file.\n");
> // printf(" This will generate new grid cells and allow the calculation to continue.\n");
> // printf(" It may be necessary to repeat this restarting multiple times if your system\n");
> // printf(" is a long way from an equilibrated density.\n");
> // printf("\n");
> // printf(" Alternatively you can run with the CPU code until the density has converged\n");
> // printf(" and then switch back to the GPU code.\n");
> // printf("\n");
> // exit(-1);
> // }
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--
====================================================================
David A. Case | david.case.rutgers.edu
Dept. of Chemistry & Chemical Biology |
Rutgers University | office: +1-848-445-5885
174 Frelinghuysen Road, Rm. 208b | cell: +1-609-751-8668
Piscataway, NJ 08854 USA | http://casegroup.rutgers.edu
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Received on Fri Mar 24 2017 - 06:30:04 PDT