Task 38644170

Name shp2_A12_A04_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-1-6-RND4488_2
Workunit 31589946
Created 8 May 2026, 6:38:27 UTC
Sent 8 May 2026, 6:38:39 UTC
Report deadline 13 May 2026, 6:38:39 UTC
Received 9 May 2026, 7:27:23 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 485535
Run time 2 hours 39 min 24 sec
CPU time 2 hours 31 min 16 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 16,201.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 787.26 MB
Peak swap size 2.58 GB
Peak disk usage 3.17 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie moze uruchomic (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:48:37 (15896): wrapper (7.9.26016): starting
06:48:37 (15896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
06:48:39 (15896): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:48:39 (15896): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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
09:26:05 (15896): C:/Windows/system32/cmd.exe exited; CPU time 9076.156250
09:26:05 (15896): app exit status: 0x16
09:26:05 (15896): 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: 120115123 bytes.
Dumping objects ->
{3835180} normal block at 0x0000020D0CE01220, 48 bytes long.
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{3835169} normal block at 0x0000020D0CE01680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000020D0CE01760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835147} normal block at 0x0000020D0CE01990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x0000020D0CE00F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835105} normal block at 0x0000020D0CEFB580, 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) : {3835092} normal block at 0x0000020D0B465C80, 8 bytes long.
 Data: <  D     > 00 00 44 0B 0D 02 00 00 
{3833947} normal block at 0x0000020D0B466040, 8 bytes long.
 Data: < a&#232;     > 10 61 E8 0C 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020D0B470AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020D0B471A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000020D0B4726B0, 16 bytes long.
 Data: <&#184;/G             > B8 2F 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020D0B472570, 16 bytes long.
 Data: < /G             > 90 2F 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020D0B46B740, 32 bytes long.
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{286} normal block at 0x0000020D0B472A70, 16 bytes long.
 Data: <h/G             > 68 2F 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020D0B472520, 16 bytes long.
 Data: <@/G             > 40 2F 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020D0B4721B0, 16 bytes long.
 Data: < /G             > 18 2F 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020D0B472070, 16 bytes long.
 Data: <&#240;.G             > F0 2E 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020D0B46A150, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000020D0B471C60, 16 bytes long.
 Data: <&#184; G             > B8 19 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020D0B46C1C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000020D0B4724D0, 16 bytes long.
 Data: <  G             > 90 19 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020D0B472A20, 16 bytes long.
 Data: <h G             > 68 19 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020D0B472480, 16 bytes long.
 Data: <@ G             > 40 19 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020D0B472340, 16 bytes long.
 Data: <  G             > 18 19 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020D0B472930, 16 bytes long.
 Data: <&#240; G             > F0 18 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020D0B471FD0, 16 bytes long.
 Data: <&#200; G             > C8 18 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020D0B46C0A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000020D0B472430, 16 bytes long.
 Data: <&#160; G             > A0 18 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020D0B4718A0, 320 bytes long.
 Data: <0$G     &#160;&#192;F     > 30 24 47 0B 0D 02 00 00 A0 C0 46 0B 0D 02 00 00 
{269} normal block at 0x0000020D0B471F30, 16 bytes long.
 Data: <&#208;.G             > D0 2E 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020D0B472610, 16 bytes long.
 Data: <&#168;.G             > A8 2E 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020D0B46C2E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000020D0B471E90, 16 bytes long.
 Data: < .G             > 80 2E 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020D0B46BBC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000020D0B471EE0, 16 bytes long.
 Data: <&#200;-G             > C8 2D 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020D0B471E40, 16 bytes long.
 Data: <&#160;-G             > A0 2D 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020D0B4722F0, 16 bytes long.
 Data: <x-G             > 78 2D 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020D0B472750, 16 bytes long.
 Data: <P-G             > 50 2D 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020D0B471B20, 16 bytes long.
 Data: <(-G             > 28 2D 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020D0B471D00, 16 bytes long.
 Data: < -G             > 00 2D 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020D0B4728E0, 16 bytes long.
 Data: <&#224;&#167;F             > E0 A7 46 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020D0B46A7E0, 40 bytes long.
 Data: <&#224;(G      &#181;&#239;     > E0 28 47 0B 0D 02 00 00 80 B5 EF 0C 0D 02 00 00 
{255} normal block at 0x0000020D0B472160, 16 bytes long.
 Data: <&#224;,G             > E0 2C 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020D0B4729D0, 16 bytes long.
 Data: <&#184;,G             > B8 2C 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020D0B46C040, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000020D0B472250, 16 bytes long.
 Data: < ,G             > 90 2C 47 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020D0B472C90, 992 bytes long.
 Data: <P"G     @&#192;F     > 50 22 47 0B 0D 02 00 00 40 C0 46 0B 0D 02 00 00 
{87} normal block at 0x0000020D0B46BDA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000020D0B465B40, 16 bytes long.
 Data: <&#224;&#160;F             > E0 A0 46 0B 0D 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000020D0B46A0E0, 40 bytes long.
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{64} normal block at 0x0000020D0B465910, 16 bytes long.
 Data: < &#234;&#146;&#211;&#247;           > 80 EA 92 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020D0B4656E0, 16 bytes long.
 Data: <@&#233;&#146;&#211;&#247;           > 40 E9 92 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020D0B4655A0, 16 bytes long.
 Data: <&#248;W&#143;&#211;&#247;           > F8 57 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020D0B4658C0, 16 bytes long.
 Data: <&#216;W&#143;&#211;&#247;           > D8 57 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020D0B465820, 16 bytes long.
 Data: <P &#143;&#211;&#247;           > 50 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020D0B465CD0, 16 bytes long.
 Data: <0 &#143;&#211;&#247;           > 30 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020D0B465870, 16 bytes long.
 Data: <&#224; &#143;&#211;&#247;           > E0 02 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020D0B465500, 16 bytes long.
 Data: <  &#143;&#211;&#247;           > 10 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020D0B4654B0, 16 bytes long.
 Data: <p &#143;&#211;&#247;           > 70 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020D0B466270, 16 bytes long.
 Data: < &#192;&#141;&#211;&#247;           > 18 C0 8D D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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