Task 38601527

Name p38_A25_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND3494_0
Workunit 31556069
Created 9 Apr 2026, 14:35:22 UTC
Sent 9 Apr 2026, 14:35:31 UTC
Report deadline 14 Apr 2026, 14:35:31 UTC
Received 9 Apr 2026, 21:43:00 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 622645
Run time 3 hours 10 min 37 sec
CPU time 3 hours 10 min 37 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 46,098.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.32 MB
Peak swap size 6.93 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:33:53 (44920): wrapper (7.9.26016): starting
20:33:53 (44920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
20:33:54 (44920): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:33:54 (44920): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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
23:41:00 (44920): C:/Windows/system32/cmd.exe exited; CPU time 11437.953125
23:41:00 (44920): app exit status: 0x16
23:41:00 (44920): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 204365697 bytes.
Dumping objects ->
{3835275} normal block at 0x000001805F939E70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001805F93A3B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001805F915230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000001805F9151C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001805F9153F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x00000180614C58D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x00000180614DEEA0, 102 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) : {3835186} normal block at 0x000001805F90DB50, 8 bytes long.
 Data: <  &#199;_    > 00 00 C7 5F 80 01 00 00 
{3834568} normal block at 0x00000180614DE870, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001805F90DB00, 8 bytes long.
 Data: < &#217; _    > 10 D9 8F 5F 80 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001805F9010C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001805F902150, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001805F9169E0, 16 bytes long.
 Data: < n&#145;_            > 18 6E 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001805F916530, 16 bytes long.
 Data: <&#240;m&#145;_            > F0 6D 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001805F911B50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001805F915E50, 16 bytes long.
 Data: <&#200;m&#145;_            > C8 6D 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001805F916A30, 16 bytes long.
 Data: <&#160;m&#145;_            > A0 6D 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001805F916800, 16 bytes long.
 Data: <xm&#145;_            > 78 6D 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001805F916990, 16 bytes long.
 Data: <Pm&#145;_            > 50 6D 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001805F915540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001805F916080, 16 bytes long.
 Data: <  &#145;_            > 88 0E 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001805F911AF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001805F9167B0, 16 bytes long.
 Data: <` &#145;_            > 60 0E 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001805F915DB0, 16 bytes long.
 Data: <8 &#145;_            > 38 0E 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001805F915D10, 16 bytes long.
 Data: <  &#145;_            > 10 0E 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001805F915FE0, 16 bytes long.
 Data: <&#232; &#145;_            > E8 0D 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001805F916260, 16 bytes long.
 Data: <&#192; &#145;_            > C0 0D 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001805F915F40, 16 bytes long.
 Data: <  &#145;_            > 98 0D 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001805F911A90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001805F915CC0, 16 bytes long.
 Data: <p &#145;_            > 70 0D 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001805F910D70, 320 bytes long.
 Data: <&#192;\&#145;_      &#145;_    > C0 5C 91 5F 80 01 00 00 90 1A 91 5F 80 01 00 00 
{275} normal block at 0x000001805F915C70, 16 bytes long.
 Data: <0m&#145;_            > 30 6D 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001805F915F90, 16 bytes long.
 Data: < m&#145;_            > 08 6D 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001805F911670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001805F916030, 16 bytes long.
 Data: <&#224;l&#145;_            > E0 6C 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001805F9116D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001805F916300, 16 bytes long.
 Data: <(l&#145;_            > 28 6C 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001805F915B80, 16 bytes long.
 Data: < l&#145;_            > 00 6C 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001805F916710, 16 bytes long.
 Data: <&#216;k&#145;_            > D8 6B 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001805F916A80, 16 bytes long.
 Data: <&#176;k&#145;_            > B0 6B 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001805F916620, 16 bytes long.
 Data: < k&#145;_            > 88 6B 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001805F9161C0, 16 bytes long.
 Data: <`k&#145;_            > 60 6B 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001805F915E00, 16 bytes long.
 Data: <`T&#145;_            > 60 54 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001805F915460, 40 bytes long.
 Data: < ^&#145;_    &#208;XLa    > 00 5E 91 5F 80 01 00 00 D0 58 4C 61 80 01 00 00 
{261} normal block at 0x000001805F916940, 16 bytes long.
 Data: <@k&#145;_            > 40 6B 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001805F915EF0, 16 bytes long.
 Data: < k&#145;_            > 18 6B 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001805F911490, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001805F915B30, 16 bytes long.
 Data: <&#240;j&#145;_            > F0 6A 91 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001805F916AF0, 992 bytes long.
 Data: <0[&#145;_      &#145;_    > 30 5B 91 5F 80 01 00 00 90 14 91 5F 80 01 00 00 
{93} normal block at 0x000001805F9119D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001805F90DAB0, 16 bytes long.
 Data: < &#200; _            > 80 C8 8F 5F 80 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001805F8FC880, 40 bytes long.
 Data: <&#176;&#218; _    &#208; &#145;_    > B0 DA 90 5F 80 01 00 00 D0 19 91 5F 80 01 00 00 
{70} normal block at 0x000001805F90D560, 16 bytes long.
 Data: < &#234;&#135;:&#246;           > 80 EA 87 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001805F90DA60, 16 bytes long.
 Data: <@&#233;&#135;:&#246;           > 40 E9 87 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001805F90DCE0, 16 bytes long.
 Data: <&#248;W&#132;:&#246;           > F8 57 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001805F90D7E0, 16 bytes long.
 Data: <&#216;W&#132;:&#246;           > D8 57 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001805F90D740, 16 bytes long.
 Data: <P &#132;:&#246;           > 50 04 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001805F90D470, 16 bytes long.
 Data: <0 &#132;:&#246;           > 30 04 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001805F90DE70, 16 bytes long.
 Data: <&#224; &#132;:&#246;           > E0 02 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001805F90D8D0, 16 bytes long.
 Data: <  &#132;:&#246;           > 10 04 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001805F90D970, 16 bytes long.
 Data: <p &#132;:&#246;           > 70 04 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001805F90DA10, 16 bytes long.
 Data: < &#192;&#130;:&#246;           > 18 C0 82 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra