Task 38644769
| Name | shp2_A18_A04_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8993_4 |
| Workunit | 31589679 |
| Created | 9 May 2026, 14:09:28 UTC |
| Sent | 9 May 2026, 14:09:29 UTC |
| Report deadline | 14 May 2026, 14:09:29 UTC |
| Received | 9 May 2026, 14:58:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652201 |
| Run time | 5 min 42 sec |
| CPU time | 3 min 37 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,092.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 835.26 MB |
| Peak swap size | 6.97 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:53:49 (143264): wrapper (7.9.26016): starting
07:53:49 (143264): 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
07:53:52 (143264): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:53:52 (143264): 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\15\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\15\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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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\15\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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
07:58:09 (143264): C:/Windows/system32/cmd.exe exited; CPU time 217.031250
07:58:09 (143264): app exit status: 0x16
07:58:09 (143264): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 4021095 bytes.
Dumping objects ->
{3835327} normal block at 0x000001C8DB653F60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835316} normal block at 0x000001C8D9924DF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835305} normal block at 0x000001C8D9924D10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835294} normal block at 0x000001C8D9924A70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835283} normal block at 0x000001C8D9924E60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835252} normal block at 0x000001C8DB5F7940, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x000001C8DB6830D0, 160 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) : {3835238} normal block at 0x000001C8D991D590, 8 bytes long.
Data: < ŠÙÈ > 00 00 8A D9 C8 01 00 00
{3834593} normal block at 0x000001C8DB683370, 160 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 0x000001C8D991DCC0, 8 bytes long.
Data: <ÐÖ ÙÈ > D0 D6 90 D9 C8 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C8D9911390, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C8D9911C50, 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 0x000001C8D9925B10, 16 bytes long.
Data: <Èf’ÙÈ > C8 66 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C8D9925610, 16 bytes long.
Data: < f’ÙÈ > A0 66 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C8D9920FD0, 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 0x000001C8D9925570, 16 bytes long.
Data: <xf’ÙÈ > 78 66 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C8D9926060, 16 bytes long.
Data: <Pf’ÙÈ > 50 66 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C8D99262E0, 16 bytes long.
Data: <(f’ÙÈ > 28 66 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C8D9925E80, 16 bytes long.
Data: < f’ÙÈ > 00 66 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C8D9924920, 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 0x000001C8D9925AC0, 16 bytes long.
Data: < ‘ÙÈ > 18 07 91 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C8D99209D0, 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 0x000001C8D9925A70, 16 bytes long.
Data: <ð ‘ÙÈ > F0 06 91 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C8D99259D0, 16 bytes long.
Data: <È ‘ÙÈ > C8 06 91 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C8D9926010, 16 bytes long.
Data: <  ‘ÙÈ > A0 06 91 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C8D9926290, 16 bytes long.
Data: <x ‘ÙÈ > 78 06 91 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C8D9925890, 16 bytes long.
Data: <P ‘ÙÈ > 50 06 91 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C8D9925B60, 16 bytes long.
Data: <( ‘ÙÈ > 28 06 91 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C8D9921510, 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 0x000001C8D9925480, 16 bytes long.
Data: < ‘ÙÈ > 00 06 91 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C8D9910600, 320 bytes long.
Data: < T’ÙÈ ’ÙÈ > 80 54 92 D9 C8 01 00 00 10 15 92 D9 C8 01 00 00
{277} normal block at 0x000001C8D9925F20, 16 bytes long.
Data: <àe’ÙÈ > E0 65 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C8D9925980, 16 bytes long.
Data: <¸e’ÙÈ > B8 65 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C8D99214B0, 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 0x000001C8D9925750, 16 bytes long.
Data: < e’ÙÈ > 90 65 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C8D99211B0, 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 0x000001C8D9925FC0, 16 bytes long.
Data: <Ød’ÙÈ > D8 64 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C8D9926240, 16 bytes long.
Data: <°d’ÙÈ > B0 64 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C8D9925E30, 16 bytes long.
Data: < d’ÙÈ > 88 64 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C8D9925700, 16 bytes long.
Data: <`d’ÙÈ > 60 64 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C8D9926100, 16 bytes long.
Data: <8d’ÙÈ > 38 64 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C8D9925F70, 16 bytes long.
Data: < d’ÙÈ > 10 64 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C8D9925660, 16 bytes long.
Data: <ÐN’ÙÈ > D0 4E 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C8D9924ED0, 40 bytes long.
Data: <`V’ÙÈ @y_ÛÈ > 60 56 92 D9 C8 01 00 00 40 79 5F DB C8 01 00 00
{263} normal block at 0x000001C8D99261F0, 16 bytes long.
Data: <ðc’ÙÈ > F0 63 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C8D9925A20, 16 bytes long.
Data: <Èc’ÙÈ > C8 63 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C8D99212D0, 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 0x000001C8D99260B0, 16 bytes long.
Data: < c’ÙÈ > A0 63 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C8D99263A0, 992 bytes long.
Data: <°`’ÙÈ Ð ’ÙÈ > B0 60 92 D9 C8 01 00 00 D0 12 92 D9 C8 01 00 00
{95} normal block at 0x000001C8D9921210, 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 0x000001C8D991DB30, 16 bytes long.
Data: <  ’ÙÈ > A0 07 92 D9 C8 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001C8D99207A0, 40 bytes long.
Data: <0Û‘ÙÈ ’ÙÈ > 30 DB 91 D9 C8 01 00 00 10 12 92 D9 C8 01 00 00
{72} normal block at 0x000001C8D991D0E0, 16 bytes long.
Data: < ê ·ö > 80 EA 1B B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C8D991DE00, 16 bytes long.
Data: <@é ·ö > 40 E9 1B B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C8D991D220, 16 bytes long.
Data: <øW ·ö > F8 57 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C8D991D2C0, 16 bytes long.
Data: <ØW ·ö > D8 57 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C8D991DDB0, 16 bytes long.
Data: <P ·ö > 50 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C8D991DC20, 16 bytes long.
Data: <0 ·ö > 30 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C8D991DD60, 16 bytes long.
Data: <à ·ö > E0 02 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C8D991DA90, 16 bytes long.
Data: < ·ö > 10 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C8D991D540, 16 bytes long.
Data: <p ·ö > 70 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C8D991DB80, 16 bytes long.
Data: < À ·ö > 18 C0 16 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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