Task 38643284
| Name | shp2_A26_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2020_1 |
| Workunit | 31589774 |
| Created | 7 May 2026, 11:54:19 UTC |
| Sent | 7 May 2026, 11:54:23 UTC |
| Report deadline | 12 May 2026, 11:54:23 UTC |
| Received | 7 May 2026, 15:51:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 633963 |
| Run time | 3 hours 51 min 51 sec |
| CPU time | 3 hours 4 min 13 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,205.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 888.45 MB |
| Peak swap size | 8.69 GB |
| Peak disk usage | 3.10 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>
06:59:39 (27452): wrapper (7.9.26016): starting
06:59:39 (27452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
06:59:41 (27452): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:59:41 (27452): 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
10:50:07 (27452): C:/Windows/system32/cmd.exe exited; CPU time 11053.812500
10:50:07 (27452): app exit status: 0x16
10:50:07 (27452): 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: 255351329 bytes.
Dumping objects ->
{3835210} normal block at 0x0000016429484C50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835199} normal block at 0x0000016429484BE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835188} normal block at 0x0000016429484B70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835177} normal block at 0x0000016429484B00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835166} normal block at 0x0000016429484780, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835135} normal block at 0x00000164294AAC00, 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) : {3835122} normal block at 0x000001642947F950, 8 bytes long.
Data: < ?)d > 00 00 3F 29 64 01 00 00
{3833963} normal block at 0x000001642947FB80, 8 bytes long.
Data: <PÛF)d > 50 DB 46 29 64 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000016429475CC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000016429476C10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <H`H)d > 48 60 48 29 64 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000016429485670, 16 bytes long.
Data: < `H)d > 20 60 48 29 64 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000016429480650, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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{292} normal block at 0x00000164294853A0, 16 bytes long.
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{291} normal block at 0x00000164294850D0, 16 bytes long.
Data: < _H)d > 80 5F 48 29 64 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000016429484630, 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 0x0000016429485BC0, 16 bytes long.
Data: <èùF)d > E8 F9 46 29 64 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016429480CB0, 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 0x0000016429485080, 16 bytes long.
Data: <ÀùF)d > C0 F9 46 29 64 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000016429485580, 16 bytes long.
Data: < ùF)d > 98 F9 46 29 64 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000016429484FE0, 16 bytes long.
Data: <pùF)d > 70 F9 46 29 64 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000164294858A0, 16 bytes long.
Data: <HùF)d > 48 F9 46 29 64 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000016429485490, 16 bytes long.
Data: < ùF)d > 20 F9 46 29 64 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016429484E50, 16 bytes long.
Data: <øøF)d > F8 F8 46 29 64 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000016429480710, 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 0x00000164294854E0, 16 bytes long.
Data: <ÐøF)d > D0 F8 46 29 64 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001642946F8D0, 320 bytes long.
Data: <àTH)d H)d > E0 54 48 29 64 01 00 00 10 07 48 29 64 01 00 00
{277} normal block at 0x00000164294857B0, 16 bytes long.
Data: <`_H)d > 60 5F 48 29 64 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016429485850, 16 bytes long.
Data: <8_H)d > 38 5F 48 29 64 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000164294809B0, 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 0x0000016429485030, 16 bytes long.
Data: < _H)d > 10 5F 48 29 64 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000016429480AD0, 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 0x00000164294858F0, 16 bytes long.
Data: <X^H)d > 58 5E 48 29 64 01 00 00 00 00 00 00 00 00 00 00
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{269} normal block at 0x00000164294855D0, 16 bytes long.
Data: <à]H)d > E0 5D 48 29 64 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016429485A80, 16 bytes long.
Data: <¸]H)d > B8 5D 48 29 64 01 00 00 00 00 00 00 00 00 00 00
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Data: < ]H)d > 90 5D 48 29 64 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000016429485B70, 16 bytes long.
Data: <ðGH)d > F0 47 48 29 64 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000164294847F0, 40 bytes long.
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{263} normal block at 0x0000016429485C10, 16 bytes long.
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{262} normal block at 0x0000016429485530, 16 bytes long.
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{261} normal block at 0x0000016429480C50, 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 0x0000016429484D60, 16 bytes long.
Data: < ]H)d > 20 5D 48 29 64 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000016429485D20, 992 bytes long.
Data: <`MH)d P H)d > 60 4D 48 29 64 01 00 00 50 0C 48 29 64 01 00 00
{95} normal block at 0x0000016429480BF0, 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 0x000001642947FD10, 16 bytes long.
Data: < ×F)d > 20 D7 46 29 64 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001642946D720, 40 bytes long.
Data: < ýG)d ð H)d > 10 FD 47 29 64 01 00 00 F0 0B 48 29 64 01 00 00
{72} normal block at 0x000001642947F860, 16 bytes long.
Data: < ê¬Hö > 80 EA AC 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001642947FC70, 16 bytes long.
Data: <@é¬Hö > 40 E9 AC 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001642947F590, 16 bytes long.
Data: <øW©Hö > F8 57 A9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001642947F630, 16 bytes long.
Data: <ØW©Hö > D8 57 A9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001642947F540, 16 bytes long.
Data: <P ©Hö > 50 04 A9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001642947FE50, 16 bytes long.
Data: <0 ©Hö > 30 04 A9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000016429480080, 16 bytes long.
Data: <à ©Hö > E0 02 A9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001642947F5E0, 16 bytes long.
Data: < ©Hö > 10 04 A9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001642947F810, 16 bytes long.
Data: <p ©Hö > 70 04 A9 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016429480030, 16 bytes long.
Data: < À§Hö > 18 C0 A7 48 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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