Task 38644306

Name shp2_A18_A04_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5004_4
Workunit 31589681
Created 8 May 2026, 11:53:35 UTC
Sent 8 May 2026, 11:53:38 UTC
Report deadline 13 May 2026, 11:53:38 UTC
Received 8 May 2026, 12:21:47 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 580417
Run time 25 min 57 sec
CPU time 24 min 28 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 9,069.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.99 MB
Peak swap size 6.89 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:54:58 (25400): wrapper (7.9.26016): starting
07:54:58 (25400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
07:55:01 (25400): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:55:01 (25400): 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
08:19:39 (25400): C:/Windows/system32/cmd.exe exited; CPU time 1468.078125
08:19:39 (25400): app exit status: 0x16
08:19:39 (25400): 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: 25671159 bytes.
Dumping objects ->
{3835558} normal block at 0x0000018900405730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x0000018900405180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000189004051F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835525} normal block at 0x00000189004053B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x00000189004052D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835483} normal block at 0x00000189021D79B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x00000189021EFBB0, 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) : {3835469} normal block at 0x00000189003FE650, 8 bytes long.
 Data: <  &#146; &#137;   > 00 00 92 00 89 01 00 00 
{3834700} normal block at 0x00000189021EF4D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000189003FDD90, 8 bytes long.
 Data: <0&#220;> &#137;   > 30 DC 3E 00 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000189003F18E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000189003F2590, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000018900406B00, 16 bytes long.
 Data: <xp@ &#137;           > 78 70 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000189004062E0, 16 bytes long.
 Data: <Pp@ &#137;           > 50 70 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000189003FFAA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000018900406420, 16 bytes long.
 Data: <(p@ &#137;           > 28 70 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000189004069C0, 16 bytes long.
 Data: < p@ &#137;           > 00 70 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018900406830, 16 bytes long.
 Data: <&#216;o@ &#137;           > D8 6F 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018900406790, 16 bytes long.
 Data: <&#176;o@ &#137;           > B0 6F 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000189004055E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000018900406A10, 16 bytes long.
 Data: <h ? &#137;           > 68 0C 3F 00 89 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000189004008E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000189004066F0, 16 bytes long.
 Data: <@ ? &#137;           > 40 0C 3F 00 89 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018900406600, 16 bytes long.
 Data: <  ? &#137;           > 18 0C 3F 00 89 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000189004066A0, 16 bytes long.
 Data: <&#240; ? &#137;           > F0 0B 3F 00 89 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018900406B50, 16 bytes long.
 Data: <&#200; ? &#137;           > C8 0B 3F 00 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018900405FC0, 16 bytes long.
 Data: <&#160; ? &#137;           > A0 0B 3F 00 89 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018900405F70, 16 bytes long.
 Data: <x ? &#137;           > 78 0B 3F 00 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018900400400, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000018900406510, 16 bytes long.
 Data: <P ? &#137;           > 50 0B 3F 00 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000189003F0B50, 320 bytes long.
 Data: < e@ &#137;     @ &#137;   > 10 65 40 00 89 01 00 00 00 04 40 00 89 01 00 00 
{277} normal block at 0x0000018900406650, 16 bytes long.
 Data: < o@ &#137;           > 90 6F 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018900406920, 16 bytes long.
 Data: <ho@ &#137;           > 68 6F 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000189004003A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000018900406BF0, 16 bytes long.
 Data: <@o@ &#137;           > 40 6F 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018900400640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000018900406AB0, 16 bytes long.
 Data: < n@ &#137;           > 88 6E 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000189004065B0, 16 bytes long.
 Data: <`n@ &#137;           > 60 6E 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018900406100, 16 bytes long.
 Data: <8n@ &#137;           > 38 6E 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018900405D90, 16 bytes long.
 Data: < n@ &#137;           > 10 6E 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018900406740, 16 bytes long.
 Data: <&#232;m@ &#137;           > E8 6D 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018900406470, 16 bytes long.
 Data: <&#192;m@ &#137;           > C0 6D 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018900405E30, 16 bytes long.
 Data: < T@ &#137;           > 20 54 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018900405420, 40 bytes long.
 Data: <0^@ &#137;   &#176;y  &#137;   > 30 5E 40 00 89 01 00 00 B0 79 1D 02 89 01 00 00 
{263} normal block at 0x0000018900406BA0, 16 bytes long.
 Data: <&#160;m@ &#137;           > A0 6D 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018900406A60, 16 bytes long.
 Data: <xm@ &#137;           > 78 6D 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000189003FFF20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000189004068D0, 16 bytes long.
 Data: <Pm@ &#137;           > 50 6D 40 00 89 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018900406D50, 992 bytes long.
 Data: <&#208;h@ &#137;    &#255;? &#137;   > D0 68 40 00 89 01 00 00 20 FF 3F 00 89 01 00 00 
{95} normal block at 0x00000189003FFEC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000189003FE240, 16 bytes long.
 Data: < &#243;> &#137;           > 00 F3 3E 00 89 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000189003EF300, 40 bytes long.
 Data: <@&#226;? &#137;   &#192;&#254;? &#137;   > 40 E2 3F 00 89 01 00 00 C0 FE 3F 00 89 01 00 00 
{72} normal block at 0x00000189003FDDE0, 16 bytes long.
 Data: < &#234;K3&#247;           > 80 EA 4B 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000189003FDC50, 16 bytes long.
 Data: <@&#233;K3&#247;           > 40 E9 4B 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000189003FE470, 16 bytes long.
 Data: <&#248;WH3&#247;           > F8 57 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000189003FDB60, 16 bytes long.
 Data: <&#216;WH3&#247;           > D8 57 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000189003FDB10, 16 bytes long.
 Data: <P H3&#247;           > 50 04 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000189003FE100, 16 bytes long.
 Data: <0 H3&#247;           > 30 04 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000189003FE150, 16 bytes long.
 Data: <&#224; H3&#247;           > E0 02 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000189003FE380, 16 bytes long.
 Data: <  H3&#247;           > 10 04 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000189003FDCA0, 16 bytes long.
 Data: <p H3&#247;           > 70 04 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000189003FDAC0, 16 bytes long.
 Data: < &#192;F3&#247;           > 18 C0 46 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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