Re: Sv: Re: [gmx-users] double and single precision

2012-02-21 Thread Edvin Erdtman
Hi GMX-users! If someone else get the same problem. I will present how I could recover the edr files: 1. Calculate the number of bytes for header consisted of in single and double precision, respectively. run some short test runs to calculate this 2. Calculate the number of bytes for each fram

Re: Sv: Re: [gmx-users] double and single precision

2012-02-20 Thread Mark Abraham
On 20/02/2012 9:13 PM, Edvin Erdtman wrote: Hi again How do I "set the env.var. GMX_ENX_NO_FATAL"? I have tried in bash with: GMX_ENX_NO_FATAL=1 and then eneconv -e But I still get fatal error. http://en.wikipedia.org/wiki/Environment_variable#Getting_and_setting_environment_variables Mark

Re: Sv: Re: [gmx-users] double and single precision

2012-02-20 Thread Edvin Erdtman
Hi again How do I "set the env.var. GMX_ENX_NO_FATAL"? I have tried in bash with: GMX_ENX_NO_FATAL=1 and then eneconv -e But I still get fatal error. /Edvin -- Dr. Edvin Erdtman Instutitionen Ingenjörshögskolan 501 90 BORÅS >>> 2012-02-20 kl. 09:38, skrev Mark Abraham : > On 20/02/2012 7

Re: Sv: Re: [gmx-users] double and single precision

2012-02-20 Thread Mark Abraham
On 20/02/2012 7:29 PM, Edvin Erdtman wrote: Hi So the best I can do now is to recreate the first part, and rerun "new" the simulations? If you have a full frame (positions+velocities+maybe energies, or a checkpoint file) then I expect so. Save your crossbreed files in case someone has a bet

Sv: Re: [gmx-users] double and single precision

2012-02-20 Thread Edvin Erdtman
Hi So the best I can do now is to recreate the first part, and rerun "new" the simulations? /Edvin -- Dr. Edvin Erdtman Instutitionen Ingenjörshögskolan 501 90 BORÅS >>> 2012-02-20 kl. 09:26, skrev Mark Abraham : > On 20/02/2012 7:19 PM, Edvin Erdtman wrote: > > Hi > > > > I have been runnin