Task 38644035
| Name | shp2_A09_A08_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7471_7 |
| Workunit | 31589637 |
| Created | 8 May 2026, 1:46:01 UTC |
| Sent | 8 May 2026, 1:46:06 UTC |
| Report deadline | 13 May 2026, 1:46:06 UTC |
| Received | 8 May 2026, 2:14:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642621 |
| Run time | 6 min 42 sec |
| CPU time | 4 min 7 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 85,038.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 838.78 MB |
| Peak swap size | 13.31 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>
22:08:44 (27048): wrapper (7.9.26016): starting
22:08:44 (27048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
22:08:48 (27048): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:08:48 (27048): 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
22:13:47 (27048): C:/Windows/system32/cmd.exe exited; CPU time 247.734375
22:13:47 (27048): app exit status: 0x16
22:13:47 (27048): 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: 3518195 bytes.
Dumping objects ->
{3835212} normal block at 0x000001712EC7C9E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835201} normal block at 0x000001712EC7CB30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835190} normal block at 0x000001712EC7D3F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835179} normal block at 0x000001712CF14E50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835168} normal block at 0x000001712CF14D00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835137} normal block at 0x000001712ECC7B40, 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) : {3835124} normal block at 0x000001712CF0E9B0, 8 bytes long.
Data: < T-q > 00 00 54 2D 71 01 00 00
{3833967} normal block at 0x000001712CF0EEB0, 8 bytes long.
Data: < ÞÍ.q > 80 DE CD 2E 71 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001712CF114C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001712CF05F70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001712CF15BE0, 16 bytes long.
Data: < gñ,q > 98 67 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001712CF15960, 16 bytes long.
Data: <pgñ,q > 70 67 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001712CF10090, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001712CF15EB0, 16 bytes long.
Data: <Hgñ,q > 48 67 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001712CF15640, 16 bytes long.
Data: < gñ,q > 20 67 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001712CF158C0, 16 bytes long.
Data: <øfñ,q > F8 66 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001712CF15780, 16 bytes long.
Data: <Ðfñ,q > D0 66 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001712CF14F30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001712CF156E0, 16 bytes long.
Data: <èçð,q > E8 E7 F0 2C 71 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001712CF104B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001712CF157D0, 16 bytes long.
Data: <Àçð,q > C0 E7 F0 2C 71 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001712CF15FA0, 16 bytes long.
Data: < çð,q > 98 E7 F0 2C 71 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001712CF16400, 16 bytes long.
Data: <pçð,q > 70 E7 F0 2C 71 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001712CF155F0, 16 bytes long.
Data: <Hçð,q > 48 E7 F0 2C 71 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001712CF16180, 16 bytes long.
Data: < çð,q > 20 E7 F0 2C 71 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001712CF16130, 16 bytes long.
Data: <øæð,q > F8 E6 F0 2C 71 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001712CF10630, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001712CF15730, 16 bytes long.
Data: <Ðæð,q > D0 E6 F0 2C 71 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001712CF0E6D0, 320 bytes long.
Data: <0Wñ,q 0 ñ,q > 30 57 F1 2C 71 01 00 00 30 06 F1 2C 71 01 00 00
{279} normal block at 0x000001712CF15820, 16 bytes long.
Data: <°fñ,q > B0 66 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001712CF155A0, 16 bytes long.
Data: < fñ,q > 88 66 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001712CF0FD30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001712CF162C0, 16 bytes long.
Data: <`fñ,q > 60 66 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001712CF10750, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001712CF15B90, 16 bytes long.
Data: <¨eñ,q > A8 65 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001712CF163B0, 16 bytes long.
Data: < eñ,q > 80 65 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001712CF15550, 16 bytes long.
Data: <Xeñ,q > 58 65 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001712CF15D20, 16 bytes long.
Data: <0eñ,q > 30 65 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001712CF154B0, 16 bytes long.
Data: < eñ,q > 08 65 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001712CF16220, 16 bytes long.
Data: <àdñ,q > E0 64 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001712CF15500, 16 bytes long.
Data: < Lñ,q > 90 4C F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001712CF14C90, 40 bytes long.
Data: < Uñ,q @{Ì.q > 00 55 F1 2C 71 01 00 00 40 7B CC 2E 71 01 00 00
{265} normal block at 0x000001712CF160E0, 16 bytes long.
Data: <Àdñ,q > C0 64 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001712CF15E60, 16 bytes long.
Data: < dñ,q > 98 64 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001712CF10390, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001712CF16270, 16 bytes long.
Data: <pdñ,q > 70 64 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001712CF16470, 992 bytes long.
Data: <pbñ,q ñ,q > 70 62 F1 2C 71 01 00 00 90 03 F1 2C 71 01 00 00
{97} normal block at 0x000001712CF101B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001712CF0EFF0, 16 bytes long.
Data: < Hñ,q > A0 48 F1 2C 71 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001712CF148A0, 40 bytes long.
Data: <ðïð,q ° ñ,q > F0 EF F0 2C 71 01 00 00 B0 01 F1 2C 71 01 00 00
{74} normal block at 0x000001712CF0F630, 16 bytes long.
Data: < êÀØö > 80 EA C0 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001712CF0F310, 16 bytes long.
Data: <@éÀØö > 40 E9 C0 D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001712CF0F680, 16 bytes long.
Data: <øW½Øö > F8 57 BD D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001712CF0EE60, 16 bytes long.
Data: <ØW½Øö > D8 57 BD D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001712CF0F360, 16 bytes long.
Data: <P ½Øö > 50 04 BD D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001712CF0EE10, 16 bytes long.
Data: <0 ½Øö > 30 04 BD D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001712CF0EB40, 16 bytes long.
Data: <à ½Øö > E0 02 BD D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001712CF0F2C0, 16 bytes long.
Data: < ½Øö > 10 04 BD D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001712CF0F590, 16 bytes long.
Data: <p ½Øö > 70 04 BD D8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001712CF0F400, 16 bytes long.
Data: < À»Øö > 18 C0 BB D8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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