Task 38644564

Name shp2_A01_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3316_8
Workunit 31589589
Created 8 May 2026, 22:16:29 UTC
Sent 8 May 2026, 22:16:33 UTC
Report deadline 13 May 2026, 22:16:33 UTC
Received 8 May 2026, 22:54:23 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 506550
Run time 2 min 49 sec
CPU time 1 min 16 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,073.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.39 MB
Peak swap size 13.32 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run <sporadic_ac>.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:51:58 (4900): wrapper (7.9.26016): starting
15:51:58 (4900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
15:52:05 (4900): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:52:05 (4900): 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
15:53:43 (4900): C:/Windows/system32/cmd.exe exited; CPU time 76.859375
15:53:43 (4900): app exit status: 0x16
15:53:43 (4900): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 1104273 bytes.
Dumping objects ->
{3835320} normal block at 0x00000242597D8430, 48 bytes long.
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{3835309} normal block at 0x00000242597D84A0, 48 bytes long.
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{3835298} normal block at 0x00000242597D8740, 48 bytes long.
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{3835287} normal block at 0x0000024257AD4E70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000024257AD4C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x00000242597E5B30, 64 bytes long.
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{3835234} normal block at 0x0000024257AFA770, 155 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) : {3835231} normal block at 0x0000024257ACB500, 8 bytes long.
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{3834583} normal block at 0x0000024257AFAA10, 155 bytes long.
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{3833959} normal block at 0x0000024257ACB320, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024257AD1960, 260 bytes long.
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{296} normal block at 0x0000024257AC6420, 80 bytes long.
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{295} normal block at 0x0000024257AD5D50, 16 bytes long.
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{294} normal block at 0x0000024257AD6250, 16 bytes long.
 Data: < j&#173;WB           > 20 6A AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024257ACE780, 32 bytes long.
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{292} normal block at 0x0000024257AD5E40, 16 bytes long.
 Data: <&#248;i&#173;WB           > F8 69 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024257AD6390, 16 bytes long.
 Data: <&#208;i&#173;WB           > D0 69 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024257AD5A30, 16 bytes long.
 Data: <&#168;i&#173;WB           > A8 69 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024257AD6070, 16 bytes long.
 Data: < i&#173;WB           > 80 69 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024257AD4AF0, 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 0x0000024257AD58A0, 16 bytes long.
 Data: <H&#181;&#171;WB           > 48 B5 AB 57 42 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024257ACE960, 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 0x0000024257AD6200, 16 bytes long.
 Data: < &#181;&#171;WB           > 20 B5 AB 57 42 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024257AD5D00, 16 bytes long.
 Data: <&#248;&#180;&#171;WB           > F8 B4 AB 57 42 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024257AD5CB0, 16 bytes long.
 Data: <&#208;&#180;&#171;WB           > D0 B4 AB 57 42 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024257AD6610, 16 bytes long.
 Data: <&#168;&#180;&#171;WB           > A8 B4 AB 57 42 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024257AD5EE0, 16 bytes long.
 Data: < &#180;&#171;WB           > 80 B4 AB 57 42 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024257AD5850, 16 bytes long.
 Data: <X&#180;&#171;WB           > 58 B4 AB 57 42 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024257ACEBA0, 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 0x0000024257AD5B20, 16 bytes long.
 Data: <0&#180;&#171;WB           > 30 B4 AB 57 42 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024257ABB430, 320 bytes long.
 Data: < [&#173;WB   &#160;&#235;&#172;WB   > 20 5B AD 57 42 02 00 00 A0 EB AC 57 42 02 00 00 
{275} normal block at 0x0000024257AD6340, 16 bytes long.
 Data: <`i&#173;WB           > 60 69 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024257AD5C10, 16 bytes long.
 Data: <8i&#173;WB           > 38 69 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024257ACECC0, 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 0x0000024257AD61B0, 16 bytes long.
 Data: < i&#173;WB           > 10 69 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024257ACE900, 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 0x0000024257AD6480, 16 bytes long.
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{269} normal block at 0x0000024257AD5E90, 16 bytes long.
 Data: <0h&#173;WB           > 30 68 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024257AD6110, 16 bytes long.
 Data: < h&#173;WB           > 08 68 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024257AD5DF0, 16 bytes long.
 Data: <&#224;g&#173;WB           > E0 67 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024257AD5BC0, 16 bytes long.
 Data: <&#184;g&#173;WB           > B8 67 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024257AD5DA0, 16 bytes long.
 Data: < g&#173;WB           > 90 67 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024257AD6430, 16 bytes long.
 Data: <0P&#173;WB           > 30 50 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024257AD5030, 40 bytes long.
 Data: <0d&#173;WB   0[~YB   > 30 64 AD 57 42 02 00 00 30 5B 7E 59 42 02 00 00 
{261} normal block at 0x0000024257AD5A80, 16 bytes long.
 Data: <pg&#173;WB           > 70 67 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024257AD6160, 16 bytes long.
 Data: <Hg&#173;WB           > 48 67 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024257ACE480, 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 0x0000024257AD5AD0, 16 bytes long.
 Data: < g&#173;WB           > 20 67 AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024257AD6720, 992 bytes long.
 Data: <&#208;Z&#173;WB    &#228;&#172;WB   > D0 5A AD 57 42 02 00 00 80 E4 AC 57 42 02 00 00 
{93} normal block at 0x0000024257ACE6C0, 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 0x0000024257ACB2D0, 16 bytes long.
 Data: <PO&#173;WB           > 50 4F AD 57 42 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024257AD4F50, 40 bytes long.
 Data: <&#208;&#178;&#172;WB   &#192;&#230;&#172;WB   > D0 B2 AC 57 42 02 00 00 C0 E6 AC 57 42 02 00 00 
{70} normal block at 0x0000024257ACABA0, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024257ACAF60, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024257ACA7E0, 16 bytes long.
 Data: <&#248;W	8&#246;           > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024257ACAF10, 16 bytes long.
 Data: <&#216;W	8&#246;           > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024257ACAEC0, 16 bytes long.
 Data: <P 	8&#246;           > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024257ACAE70, 16 bytes long.
 Data: <0 	8&#246;           > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024257ACB3C0, 16 bytes long.
 Data: <&#224; 	8&#246;           > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024257ACB050, 16 bytes long.
 Data: <  	8&#246;           > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024257ACB000, 16 bytes long.
 Data: <p 	8&#246;           > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024257ACAD30, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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