Task 38643525
| Name | shp2_A25_A16_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8192_3 |
| Workunit | 31589758 |
| Created | 7 May 2026, 15:19:04 UTC |
| Sent | 7 May 2026, 15:19:08 UTC |
| Report deadline | 12 May 2026, 15:19:08 UTC |
| Received | 9 May 2026, 0:53:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 539539 |
| Run time | 16 min 7 sec |
| CPU time | 14 min 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,061.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 707.34 MB |
| Peak swap size | 5.31 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:36:38 (20536): wrapper (7.9.26016): starting
02:36:38 (20536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
02:36:41 (20536): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:36:41 (20536): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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
02:51:57 (20536): C:/Windows/system32/cmd.exe exited; CPU time 896.765625
02:51:57 (20536): app exit status: 0x16
02:51:57 (20536): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 14162314 bytes.
Dumping objects ->
{3835272} normal block at 0x0000028512A81FE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835261} normal block at 0x0000028512A81C60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835250} normal block at 0x0000028512A81B10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835239} normal block at 0x0000028512A81950, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x0000028512A81F70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835197} normal block at 0x000002851467BA00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x00000285145D5000, 85 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) : {3835183} normal block at 0x0000028512A77F20, 8 bytes long.
Data: < ? … > 00 00 3F 14 85 02 00 00
{3834555} normal block at 0x00000285145D5500, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x0000028512A77DE0, 8 bytes long.
Data: <  q … > A0 81 71 14 85 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000028512A80990, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000028512A6AD00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x0000028512A82C30, 16 bytes long.
Data: <Ø7¨ … > D8 37 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000028512A825A0, 16 bytes long.
Data: <°7¨ … > B0 37 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028512A7E260, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x0000028512A82550, 16 bytes long.
Data: < 7¨ … > 88 37 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000028512A824B0, 16 bytes long.
Data: <`7¨ … > 60 37 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028512A82BE0, 16 bytes long.
Data: <87¨ … > 38 37 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000028512A82460, 16 bytes long.
Data: < 7¨ … > 10 37 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028512A81DB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000028512A82B90, 16 bytes long.
Data: <XÔ§ … > 58 D4 A7 12 85 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028512A7E1A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000028512A82B40, 16 bytes long.
Data: <0Ô§ … > 30 D4 A7 12 85 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028512A82D70, 16 bytes long.
Data: < Ô§ … > 08 D4 A7 12 85 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000028512A822D0, 16 bytes long.
Data: <àÓ§ … > E0 D3 A7 12 85 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028512A823C0, 16 bytes long.
Data: <¸Ó§ … > B8 D3 A7 12 85 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028512A82280, 16 bytes long.
Data: < Ó§ … > 90 D3 A7 12 85 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000028512A82E10, 16 bytes long.
Data: <hÓ§ … > 68 D3 A7 12 85 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028512A7DAE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000028512A829B0, 16 bytes long.
Data: <@Ó§ … > 40 D3 A7 12 85 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000028512A7D340, 320 bytes long.
Data: <°)¨ … àÚ§ … > B0 29 A8 12 85 02 00 00 E0 DA A7 12 85 02 00 00
{268} normal block at 0x0000028512A821E0, 16 bytes long.
Data: <ð6¨ … > F0 36 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028512A82230, 16 bytes long.
Data: <È6¨ … > C8 36 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028512A7E080, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000028512A82190, 16 bytes long.
Data: < 6¨ … > A0 36 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000028512A7DE40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000028512A83040, 16 bytes long.
Data: <è5¨ … > E8 35 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000028512A82DC0, 16 bytes long.
Data: <À5¨ … > C0 35 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000028512A82F50, 16 bytes long.
Data: < 5¨ … > 98 35 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000028512A82AA0, 16 bytes long.
Data: <p5¨ … > 70 35 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000028512A82140, 16 bytes long.
Data: <H5¨ … > 48 35 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000028512A82960, 16 bytes long.
Data: < 5¨ … > 20 35 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000028512A82320, 16 bytes long.
Data: <Ð ¨ … > D0 1C A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000028512A81CD0, 40 bytes long.
Data: < #¨ … ºg … > 20 23 A8 12 85 02 00 00 00 BA 67 14 85 02 00 00
{254} normal block at 0x0000028512A82640, 16 bytes long.
Data: < 5¨ … > 00 35 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000028512A82910, 16 bytes long.
Data: <Ø4¨ … > D8 34 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000028512A7D7E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000028512A828C0, 16 bytes long.
Data: <°4¨ … > B0 34 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000028512A834B0, 992 bytes long.
Data: <À(¨ … àק … > C0 28 A8 12 85 02 00 00 E0 D7 A7 12 85 02 00 00
{86} normal block at 0x0000028512A7DFC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000028512A77890, 16 bytes long.
Data: <À ¨ … > C0 19 A8 12 85 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000028512A819C0, 40 bytes long.
Data: < x§ … Àߧ … > 90 78 A7 12 85 02 00 00 C0 DF A7 12 85 02 00 00
{63} normal block at 0x0000028512A78330, 16 bytes long.
Data: < ê+Ãö > 80 EA 2B C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000028512A778E0, 16 bytes long.
Data: <@é+Ãö > 40 E9 2B C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000028512A77570, 16 bytes long.
Data: <øW(Ãö > F8 57 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000028512A777F0, 16 bytes long.
Data: <ØW(Ãö > D8 57 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000028512A77D40, 16 bytes long.
Data: <P (Ãö > 50 04 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000028512A77E80, 16 bytes long.
Data: <0 (Ãö > 30 04 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000028512A77750, 16 bytes long.
Data: <à (Ãö > E0 02 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000028512A77520, 16 bytes long.
Data: < (Ãö > 10 04 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000028512A77ED0, 16 bytes long.
Data: <p (Ãö > 70 04 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000028512A783D0, 16 bytes long.
Data: < À&Ãö > 18 C0 26 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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