Task 38643299
| Name | shp2_A10_A23_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3088_4 |
| Workunit | 31589640 |
| Created | 7 May 2026, 12:05:35 UTC |
| Sent | 7 May 2026, 12:05:38 UTC |
| Report deadline | 12 May 2026, 12:05:38 UTC |
| Received | 7 May 2026, 12:11:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618086 |
| Run time | 4 min 30 sec |
| CPU time | 1 min 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,340.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 871.65 MB |
| Peak swap size | 8.57 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:07:56 (58212): wrapper (7.9.26016): starting
05:07:56 (58212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
05:07:58 (58212): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:07:58 (58212): 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
05:10:14 (58212): C:/Windows/system32/cmd.exe exited; CPU time 117.484375
05:10:14 (58212): app exit status: 0x16
05:10:14 (58212): 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: 2845565 bytes.
Dumping objects ->
{3835460} normal block at 0x000001C701E696A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835449} normal block at 0x000001C701E6A580, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835438} normal block at 0x000001C701E69CC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835427} normal block at 0x000001C700184E70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835416} normal block at 0x000001C700184D90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835385} normal block at 0x000001C701E7ABB0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835374} normal block at 0x000001C701E8F400, 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) : {3835371} normal block at 0x000001C70017E4F0, 8 bytes long.
Data: < ² Ç > 00 00 B2 01 C7 01 00 00
{3834656} normal block at 0x000001C701E8FAE0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000001C70017E680, 8 bytes long.
Data: <`ë% Ç > 60 EB 25 00 C7 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001C7001823D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001C700176E00, 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 0x000001C7001867C0, 16 bytes long.
Data: <Øm Ç > D8 6D 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C700186310, 16 bytes long.
Data: <°m Ç > B0 6D 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C70017F980, 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 0x000001C700186720, 16 bytes long.
Data: < m Ç > 88 6D 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C700185F50, 16 bytes long.
Data: <`m Ç > 60 6D 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C7001866D0, 16 bytes long.
Data: <8m Ç > 38 6D 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C700186900, 16 bytes long.
Data: < m Ç > 10 6D 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C700185110, 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 0x000001C700185E10, 16 bytes long.
Data: < Y Ç > 88 59 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C70017F680, 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 0x000001C700186630, 16 bytes long.
Data: <`Y Ç > 60 59 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C700186540, 16 bytes long.
Data: <8Y Ç > 38 59 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C700186040, 16 bytes long.
Data: < Y Ç > 10 59 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C700185B90, 16 bytes long.
Data: <èX Ç > E8 58 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C700186680, 16 bytes long.
Data: <ÀX Ç > C0 58 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C7001861D0, 16 bytes long.
Data: < X Ç > 98 58 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C70017FB60, 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 0x000001C700186860, 16 bytes long.
Data: <pX Ç > 70 58 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C700185870, 320 bytes long.
Data: <`h Ç `û Ç > 60 68 18 00 C7 01 00 00 60 FB 17 00 C7 01 00 00
{279} normal block at 0x000001C700185B40, 16 bytes long.
Data: <ðl Ç > F0 6C 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C7001864F0, 16 bytes long.
Data: <Èl Ç > C8 6C 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C70017FA40, 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 0x000001C700185C80, 16 bytes long.
Data: < l Ç > A0 6C 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C700180220, 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 0x000001C700185AF0, 16 bytes long.
Data: <èk Ç > E8 6B 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C700186950, 16 bytes long.
Data: <Àk Ç > C0 6B 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C700185F00, 16 bytes long.
Data: < k Ç > 98 6B 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C700186770, 16 bytes long.
Data: <pk Ç > 70 6B 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C700186180, 16 bytes long.
Data: <Hk Ç > 48 6B 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C7001869F0, 16 bytes long.
Data: < k Ç > 20 6B 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C7001864A0, 16 bytes long.
Data: <àN Ç > E0 4E 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C700184EE0, 40 bytes long.
Data: < d Ç °«ç Ç > A0 64 18 00 C7 01 00 00 B0 AB E7 01 C7 01 00 00
{265} normal block at 0x000001C7001862C0, 16 bytes long.
Data: < k Ç > 00 6B 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C700186810, 16 bytes long.
Data: <Øj Ç > D8 6A 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C700180160, 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 0x000001C7001868B0, 16 bytes long.
Data: <°j Ç > B0 6A 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C700186AB0, 992 bytes long.
Data: <°h Ç ` Ç > B0 68 18 00 C7 01 00 00 60 01 18 00 C7 01 00 00
{97} normal block at 0x000001C7001804C0, 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 0x000001C70017E2C0, 16 bytes long.
Data: <ÐR Ç > D0 52 18 00 C7 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001C7001852D0, 40 bytes long.
Data: <Àâ Ç À Ç > C0 E2 17 00 C7 01 00 00 C0 04 18 00 C7 01 00 00
{74} normal block at 0x000001C70017E590, 16 bytes long.
Data: < 걊÷ > 80 EA B1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001C70017DB90, 16 bytes long.
Data: <@鱊÷ > 40 E9 B1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C70017DE10, 16 bytes long.
Data: <øW®Š÷ > F8 57 AE 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C70017E310, 16 bytes long.
Data: <ØW®Š÷ > D8 57 AE 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C70017E6D0, 16 bytes long.
Data: <P ®Š÷ > 50 04 AE 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C70017DAF0, 16 bytes long.
Data: <0 ®Š÷ > 30 04 AE 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C70017E4A0, 16 bytes long.
Data: <à ®Š÷ > E0 02 AE 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C70017DC80, 16 bytes long.
Data: < ®Š÷ > 10 04 AE 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C70017D8C0, 16 bytes long.
Data: <p ®Š÷ > 70 04 AE 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C70017DAA0, 16 bytes long.
Data: < À¬Š÷ > 18 C0 AC 8A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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