Task 38640214

Name p38_3_A08_A31_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND7198_0
Workunit 31587623
Created 1 May 2026, 9:48:57 UTC
Sent 1 May 2026, 9:49:01 UTC
Report deadline 6 May 2026, 9:49:01 UTC
Received 1 May 2026, 16:45:15 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 648534
Run time 2 hours 38 min 36 sec
CPU time 2 hours 38 min 36 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.41 MB
Peak swap size 8.44 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:06:20 (23400): wrapper (7.9.26016): starting
16:06:20 (23400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
16:06:21 (23400): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:06:21 (23400): 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\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:\ProgramData\BOINC\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:\ProgramData\BOINC\slots\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\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
18:43:53 (23400): C:/Windows/system32/cmd.exe exited; CPU time 9516.062500
18:43:53 (23400): app exit status: 0x16
18:43:53 (23400): 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: 145483627 bytes.
Dumping objects ->
{3835242} normal block at 0x000002321A4BD000, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000002321A4BC890, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002321A4BC740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x00000232188F5050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x00000232188F5520, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x000002321A50A580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x000002321A51E420, 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) : {3835153} normal block at 0x00000232188EDBF0, 8 bytes long.
 Data: <  &#207; 2   > 00 00 CF 18 32 02 00 00 
{3834545} normal block at 0x000002321A51E2C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000232188ED330, 8 bytes long.
 Data: <`&#218;  2   > 60 DA 8D 18 32 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000232188E0B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000232188E1F20, 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 0x00000232188F6170, 16 bytes long.
 Data: <Hk  2           > 48 6B 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000232188F5F40, 16 bytes long.
 Data: < k  2           > 20 6B 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000232188F0C10, 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 0x00000232188F6760, 16 bytes long.
 Data: <&#248;j  2           > F8 6A 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000232188F5EF0, 16 bytes long.
 Data: <&#208;j  2           > D0 6A 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000232188F5D10, 16 bytes long.
 Data: <&#168;j  2           > A8 6A 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000232188F6710, 16 bytes long.
 Data: < j  2           > 80 6A 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000232188F5600, 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 0x00000232188F5C70, 16 bytes long.
 Data: <8&#253;  2           > 38 FD 8D 18 32 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000232188F0DF0, 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 0x00000232188F5FE0, 16 bytes long.
 Data: < &#253;  2           > 10 FD 8D 18 32 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000232188F6080, 16 bytes long.
 Data: <&#232;&#252;  2           > E8 FC 8D 18 32 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000232188F58B0, 16 bytes long.
 Data: <&#192;&#252;  2           > C0 FC 8D 18 32 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000232188F5F90, 16 bytes long.
 Data: < &#252;  2           > 98 FC 8D 18 32 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000232188F5CC0, 16 bytes long.
 Data: <p&#252;  2           > 70 FC 8D 18 32 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000232188F5A90, 16 bytes long.
 Data: <H&#252;  2           > 48 FC 8D 18 32 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000232188F0BB0, 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 0x00000232188F5BD0, 16 bytes long.
 Data: < &#252;  2           > 20 FC 8D 18 32 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000232188DFC20, 320 bytes long.
 Data: <&#208;[  2   &#176;   2   > D0 5B 8F 18 32 02 00 00 B0 0B 8F 18 32 02 00 00 
{276} normal block at 0x00000232188F64E0, 16 bytes long.
 Data: <`j  2           > 60 6A 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000232188F5C20, 16 bytes long.
 Data: <8j  2           > 38 6A 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000232188F15D0, 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 0x00000232188F5860, 16 bytes long.
 Data: < j  2           > 10 6A 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000232188F17B0, 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 0x00000232188F6210, 16 bytes long.
 Data: <Xi  2           > 58 69 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000232188F66C0, 16 bytes long.
 Data: <0i  2           > 30 69 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000232188F5950, 16 bytes long.
 Data: < i  2           > 08 69 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000232188F6120, 16 bytes long.
 Data: <&#224;h  2           > E0 68 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000232188F5B30, 16 bytes long.
 Data: <&#184;h  2           > B8 68 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000232188F5E50, 16 bytes long.
 Data: < h  2           > 90 68 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000232188F59F0, 16 bytes long.
 Data: < U  2           > 90 55 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000232188F5590, 40 bytes long.
 Data: <&#240;Y  2    &#165;P 2   > F0 59 8F 18 32 02 00 00 80 A5 50 1A 32 02 00 00 
{262} normal block at 0x00000232188F5E00, 16 bytes long.
 Data: <ph  2           > 70 68 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000232188F5DB0, 16 bytes long.
 Data: <Hh  2           > 48 68 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000232188F0AF0, 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 0x00000232188F67B0, 16 bytes long.
 Data: < h  2           > 20 68 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000232188F6820, 992 bytes long.
 Data: <&#176;g  2   &#240;   2   > B0 67 8F 18 32 02 00 00 F0 0A 8F 18 32 02 00 00 
{94} normal block at 0x00000232188F19F0, 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 0x00000232188EDE20, 16 bytes long.
 Data: <&#176;T  2           > B0 54 8F 18 32 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000232188F54B0, 40 bytes long.
 Data: < &#222;&#142; 2   &#240;   2   > 20 DE 8E 18 32 02 00 00 F0 19 8F 18 32 02 00 00 
{71} normal block at 0x00000232188EE0F0, 16 bytes long.
 Data: < &#234;4 &#247;           > 80 EA 34 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000232188EDB00, 16 bytes long.
 Data: <@&#233;4 &#247;           > 40 E9 34 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000232188ED970, 16 bytes long.
 Data: <&#248;W1 &#247;           > F8 57 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000232188ED830, 16 bytes long.
 Data: <&#216;W1 &#247;           > D8 57 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000232188EDA10, 16 bytes long.
 Data: <P 1 &#247;           > 50 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000232188ED510, 16 bytes long.
 Data: <0 1 &#247;           > 30 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000232188ED920, 16 bytes long.
 Data: <&#224; 1 &#247;           > E0 02 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000232188EDA60, 16 bytes long.
 Data: <  1 &#247;           > 10 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000232188EDEC0, 16 bytes long.
 Data: <p 1 &#247;           > 70 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000232188ED4C0, 16 bytes long.
 Data: < &#192;/ &#247;           > 18 C0 2F 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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