Task 38604299

Name p38_A07_A23_r0_5-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND0728_0
Workunit 31558442
Created 11 Apr 2026, 20:21:50 UTC
Sent 11 Apr 2026, 20:21:52 UTC
Report deadline 16 Apr 2026, 20:21:52 UTC
Received 12 Apr 2026, 14:16:52 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 591716
Run time 6 hours 26 min 48 sec
CPU time 5 hours 8 min 9 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 701.53 MB
Peak swap size 11.45 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:14:04 (20844): wrapper (7.9.26016): starting
09:14:13 (20844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
09:14:33 (20844): Library/usr/bin/tar.exe exited; CPU time 0.109375
09:14:33 (20844): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\4\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
16:15:13 (20844): C:/Windows/system32/cmd.exe exited; CPU time 18489.015625
16:15:13 (20844): app exit status: 0x16
16:15:13 (20844): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 bytes in 8 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: 598333973 bytes.
Dumping objects ->
{3835218} normal block at 0x0000026133DE1170, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x0000026133F44710, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x0000026133F44410, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x0000026133F44890, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x0000026133F44C50, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x0000026133DE0BC0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x0000026133F4AC60, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835128} normal block at 0x00000261322C6EB0, 8 bytes long.
 Data: <  "2a   > 00 00 22 32 61 02 00 00 
{3834530} normal block at 0x0000026133F4B070, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000261322C6730, 8 bytes long.
 Data: <pj&#244;3a   > 70 6A F4 33 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000261322D1120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000261322CC520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000261322D2610, 16 bytes long.
 Data: < 8-2a           > 98 38 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000261322D2340, 16 bytes long.
 Data: <p8-2a           > 70 38 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000261322CD690, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000261322D22F0, 16 bytes long.
 Data: <H8-2a           > 48 38 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000261322D2D90, 16 bytes long.
 Data: < 8-2a           > 20 38 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000261322D2CF0, 16 bytes long.
 Data: <&#248;7-2a           > F8 37 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000261322D25C0, 16 bytes long.
 Data: <&#208;7-2a           > D0 37 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000261322CB820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000261322D2250, 16 bytes long.
 Data: <x&#180;+2a           > 78 B4 2B 32 61 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000261322CCFD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000261322D2B10, 16 bytes long.
 Data: <P&#180;+2a           > 50 B4 2B 32 61 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000261322D2AC0, 16 bytes long.
 Data: <(&#180;+2a           > 28 B4 2B 32 61 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000261322D24D0, 16 bytes long.
 Data: < &#180;+2a           > 00 B4 2B 32 61 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000261322D3060, 16 bytes long.
 Data: <&#216;&#179;+2a           > D8 B3 2B 32 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000261322D2930, 16 bytes long.
 Data: <&#176;&#179;+2a           > B0 B3 2B 32 61 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000261322D3010, 16 bytes long.
 Data: < &#179;+2a           > 88 B3 2B 32 61 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000261322CCE50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000261322D2CA0, 16 bytes long.
 Data: <`&#179;+2a           > 60 B3 2B 32 61 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000261322BB360, 320 bytes long.
 Data: <&#160;,-2a   P&#206;,2a   > A0 2C 2D 32 61 02 00 00 50 CE 2C 32 61 02 00 00 
{270} normal block at 0x00000261322D2A20, 16 bytes long.
 Data: <&#176;7-2a           > B0 37 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000261322D2D40, 16 bytes long.
 Data: < 7-2a           > 88 37 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000261322CD570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000261322D2F20, 16 bytes long.
 Data: <`7-2a           > 60 37 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000261322CD6F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000261322D2570, 16 bytes long.
 Data: <&#168;6-2a           > A8 36 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000261322D2840, 16 bytes long.
 Data: < 6-2a           > 80 36 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000261322D2480, 16 bytes long.
 Data: <X6-2a           > 58 36 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000261322D21B0, 16 bytes long.
 Data: <06-2a           > 30 36 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000261322D2FC0, 16 bytes long.
 Data: < 6-2a           > 08 36 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000261322D27F0, 16 bytes long.
 Data: <&#224;5-2a           > E0 35 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000261322D2ED0, 16 bytes long.
 Data: < &#181;,2a           > 10 B5 2C 32 61 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000261322CB510, 40 bytes long.
 Data: <&#208;.-2a   &#192; &#222;3a   > D0 2E 2D 32 61 02 00 00 C0 0B DE 33 61 02 00 00 
{256} normal block at 0x00000261322D28E0, 16 bytes long.
 Data: <&#192;5-2a           > C0 35 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000261322D2430, 16 bytes long.
 Data: < 5-2a           > 98 35 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000261322CD0F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000261322D2A70, 16 bytes long.
 Data: <p5-2a           > 70 35 2D 32 61 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000261322D3570, 992 bytes long.
 Data: <p*-2a   &#240;&#208;,2a   > 70 2A 2D 32 61 02 00 00 F0 D0 2C 32 61 02 00 00 
{88} normal block at 0x00000261322CD450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000261322C7310, 16 bytes long.
 Data: <&#192;&#179;,2a           > C0 B3 2C 32 61 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000261322CB3C0, 40 bytes long.
 Data: < s,2a   P&#212;,2a   > 10 73 2C 32 61 02 00 00 50 D4 2C 32 61 02 00 00 
{65} normal block at 0x00000261322C6690, 16 bytes long.
 Data: < &#234;k&#156;&#247;           > 80 EA 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000261322C67D0, 16 bytes long.
 Data: <@&#233;k&#156;&#247;           > 40 E9 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000261322C6E60, 16 bytes long.
 Data: <&#248;Wh&#156;&#247;           > F8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000261322C7450, 16 bytes long.
 Data: <&#216;Wh&#156;&#247;           > D8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000261322C6A00, 16 bytes long.
 Data: <P h&#156;&#247;           > 50 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000261322C7400, 16 bytes long.
 Data: <0 h&#156;&#247;           > 30 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000261322C69B0, 16 bytes long.
 Data: <&#224; h&#156;&#247;           > E0 02 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000261322C7270, 16 bytes long.
 Data: <  h&#156;&#247;           > 10 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000261322C6E10, 16 bytes long.
 Data: <p h&#156;&#247;           > 70 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000261322C6820, 16 bytes long.
 Data: < &#192;f&#156;&#247;           > 18 C0 66 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra