Task 38645082

Name shp2_A07_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9135_3
Workunit 31589615
Created 12 May 2026, 11:31:10 UTC
Sent 12 May 2026, 11:31:13 UTC
Report deadline 17 May 2026, 11:31:13 UTC
Received 12 May 2026, 11:38:07 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 646098
Run time 3 min 58 sec
CPU time 1 min 46 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 10,805.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 863.12 MB
Peak swap size 8.63 GB
Peak disk usage 1.44 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
05:33:32 (9192): wrapper (7.9.26016): starting
05:33:32 (9192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A06_0.pdb
QB_A07_A06_0.xml
QB_A07_A06.inpcrd
QB_A07_A06_input.yaml
QB_A07_A06.pdb
QB_A07_A06.prmtop
QB_A07_A06_sys.xml
run.bat
run.sh
05:33:35 (9192): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:33:35 (9192): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\16\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\16\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "C:\ProgramData\BOINC\slots\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
05:36:06 (9192): C:/Windows/system32/cmd.exe exited; CPU time 106.796875
05:36:06 (9192): app exit status: 0x16
05:36:06 (9192): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 3186245 bytes.
Dumping objects ->
{3835605} normal block at 0x000001DE464FACF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835594} normal block at 0x000001DE464FADD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835583} normal block at 0x000001DE464FAA50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835572} normal block at 0x000001DE464FAEB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835561} normal block at 0x000001DE464FB0E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835530} normal block at 0x000001DE4649D050, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835517} normal block at 0x000001DE44890D20, 8 bytes long.
 Data: <  4F&#222;   > 00 00 34 46 DE 01 00 00 
{3833961} normal block at 0x000001DE44890EB0, 8 bytes long.
 Data: < OTF&#222;   > 20 4F 54 46 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DE44887020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DE44888550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001DE44897190, 16 bytes long.
 Data: <&#248;w&#137;D&#222;           > F8 77 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DE44896D30, 16 bytes long.
 Data: <&#208;w&#137;D&#222;           > D0 77 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DE44892550, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001DE44896E20, 16 bytes long.
 Data: <&#168;w&#137;D&#222;           > A8 77 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DE44896BF0, 16 bytes long.
 Data: < w&#137;D&#222;           > 80 77 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DE44896C90, 16 bytes long.
 Data: <Xw&#137;D&#222;           > 58 77 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DE448966A0, 16 bytes long.
 Data: <0w&#137;D&#222;           > 30 77 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DE44894F00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001DE44896BA0, 16 bytes long.
 Data: <  &#137;D&#222;           > 98 06 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE448924F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001DE44896CE0, 16 bytes long.
 Data: <p &#137;D&#222;           > 70 06 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DE44896B00, 16 bytes long.
 Data: <H &#137;D&#222;           > 48 06 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DE44896EC0, 16 bytes long.
 Data: <  &#137;D&#222;           > 20 06 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DE44896970, 16 bytes long.
 Data: <&#248; &#137;D&#222;           > F8 05 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DE44896FB0, 16 bytes long.
 Data: <&#208; &#137;D&#222;           > D0 05 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE44896560, 16 bytes long.
 Data: <&#168; &#137;D&#222;           > A8 05 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DE44891950, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001DE44896510, 16 bytes long.
 Data: <  &#137;D&#222;           > 80 05 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE44890580, 320 bytes long.
 Data: < e&#137;D&#222;   P &#137;D&#222;   > 10 65 89 44 DE 01 00 00 50 19 89 44 DE 01 00 00 
{276} normal block at 0x000001DE448971E0, 16 bytes long.
 Data: < w&#137;D&#222;           > 10 77 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DE44897140, 16 bytes long.
 Data: <&#232;v&#137;D&#222;           > E8 76 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DE44892250, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001DE448967E0, 16 bytes long.
 Data: <&#192;v&#137;D&#222;           > C0 76 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE448918F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001DE448968D0, 16 bytes long.
 Data: < v&#137;D&#222;           > 08 76 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DE44897410, 16 bytes long.
 Data: <&#224;u&#137;D&#222;           > E0 75 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE44897460, 16 bytes long.
 Data: <&#184;u&#137;D&#222;           > B8 75 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DE44897370, 16 bytes long.
 Data: < u&#137;D&#222;           > 90 75 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE44896E70, 16 bytes long.
 Data: <hu&#137;D&#222;           > 68 75 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DE44896650, 16 bytes long.
 Data: <@u&#137;D&#222;           > 40 75 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE44896880, 16 bytes long.
 Data: <`L&#137;D&#222;           > 60 4C 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DE44894C60, 40 bytes long.
 Data: < h&#137;D&#222;   P&#208;IF&#222;   > 80 68 89 44 DE 01 00 00 50 D0 49 46 DE 01 00 00 
{262} normal block at 0x000001DE44896B50, 16 bytes long.
 Data: < u&#137;D&#222;           > 20 75 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DE448972D0, 16 bytes long.
 Data: <&#248;t&#137;D&#222;           > F8 74 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DE44891830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001DE448965B0, 16 bytes long.
 Data: <&#208;t&#137;D&#222;           > D0 74 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DE448974D0, 992 bytes long.
 Data: <&#176;e&#137;D&#222;   0 &#137;D&#222;   > B0 65 89 44 DE 01 00 00 30 18 89 44 DE 01 00 00 
{94} normal block at 0x000001DE44891890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001DE44890E60, 16 bytes long.
 Data: <0Q&#137;D&#222;           > 30 51 89 44 DE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001DE44895130, 40 bytes long.
 Data: <` &#137;D&#222;     &#137;D&#222;   > 60 0E 89 44 DE 01 00 00 90 18 89 44 DE 01 00 00 
{71} normal block at 0x000001DE44890910, 16 bytes long.
 Data: < &#234;Z &#247;           > 80 EA 5A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DE44890BE0, 16 bytes long.
 Data: <@&#233;Z &#247;           > 40 E9 5A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DE448914A0, 16 bytes long.
 Data: <&#248;WW &#247;           > F8 57 57 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DE44891630, 16 bytes long.
 Data: <&#216;WW &#247;           > D8 57 57 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DE44890DC0, 16 bytes long.
 Data: <P W &#247;           > 50 04 57 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DE44890FF0, 16 bytes long.
 Data: <0 W &#247;           > 30 04 57 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DE448912C0, 16 bytes long.
 Data: <&#224; W &#247;           > E0 02 57 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DE44890CD0, 16 bytes long.
 Data: <  W &#247;           > 10 04 57 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DE448916D0, 16 bytes long.
 Data: <p W &#247;           > 70 04 57 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DE44890F00, 16 bytes long.
 Data: < &#192;U &#247;           > 18 C0 55 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra