Task 38625827
| Name | PTP1B_A19_A07_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND9680_0 |
| Workunit | 31575970 |
| Created | 24 Apr 2026, 2:19:08 UTC |
| Sent | 24 Apr 2026, 2:19:11 UTC |
| Report deadline | 29 Apr 2026, 2:19:11 UTC |
| Received | 24 Apr 2026, 5:59:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 535048 |
| Run time | 3 hours 38 min 42 sec |
| CPU time | 3 hours 9 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,358.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 599.21 MB |
| Peak swap size | 12.81 GB |
| Peak disk usage | 2.95 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>
19:20:33 (22552): wrapper (7.9.26016): starting
19:20:33 (22552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A07_0.pdb
QB_A19_A07_0.xml
QB_A19_A07.inpcrd
QB_A19_A07_input.yaml
QB_A19_A07.pdb
QB_A19_A07.prmtop
QB_A19_A07_sys.xml
run.bat
run.sh
19:20:34 (22552): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:20:34 (22552): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
22:58:04 (22552): C:/Windows/system32/cmd.exe exited; CPU time 11384.171875
22:58:04 (22552): app exit status: 0x16
22:58:04 (22552): 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: 178965907 bytes.
Dumping objects ->
{3835316} normal block at 0x000001289A175DF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835305} normal block at 0x000001289A175E60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835294} normal block at 0x000001289A175D80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835283} normal block at 0x000001289A175CA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835272} normal block at 0x000001289A176330, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835241} normal block at 0x000001289BEAD6E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x000001289A19CC00, 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) : {3835227} normal block at 0x000001289A16E4F0, 8 bytes long.
Data: < š( > 00 00 0F 9A 28 01 00 00
{3834576} normal block at 0x000001289A19C470, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001289A16E130, 8 bytes long.
Data: < Î÷›( > A0 CE F7 9B 28 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001289A1633A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001289A15FC60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001289A176690, 16 bytes long.
Data: < w š( > 98 77 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001289A1768C0, 16 bytes long.
Data: <pw š( > 70 77 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001289A171C60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001289A176CD0, 16 bytes long.
Data: <Hw š( > 48 77 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001289A176FA0, 16 bytes long.
Data: < w š( > 20 77 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001289A176C80, 16 bytes long.
Data: <øv š( > F8 76 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001289A176C30, 16 bytes long.
Data: <Ðv š( > D0 76 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001289A176100, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001289A176640, 16 bytes long.
Data: <x š( > 78 11 16 9A 28 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001289A172380, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001289A176EB0, 16 bytes long.
Data: <P š( > 50 11 16 9A 28 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001289A176BE0, 16 bytes long.
Data: <( š( > 28 11 16 9A 28 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001289A176B90, 16 bytes long.
Data: < š( > 00 11 16 9A 28 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001289A176AA0, 16 bytes long.
Data: <Ø š( > D8 10 16 9A 28 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001289A176A50, 16 bytes long.
Data: <° š( > B0 10 16 9A 28 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001289A176B40, 16 bytes long.
Data: < š( > 88 10 16 9A 28 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001289A171BA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001289A177220, 16 bytes long.
Data: <` š( > 60 10 16 9A 28 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001289A161060, 320 bytes long.
Data: < r š(   š( > 20 72 17 9A 28 01 00 00 A0 1B 17 9A 28 01 00 00
{275} normal block at 0x000001289A176500, 16 bytes long.
Data: <°v š( > B0 76 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001289A1773B0, 16 bytes long.
Data: < v š( > 88 76 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001289A1722C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001289A1772C0, 16 bytes long.
Data: <`v š( > 60 76 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001289A172560, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001289A176FF0, 16 bytes long.
Data: <¨u š( > A8 75 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001289A1767D0, 16 bytes long.
Data: < u š( > 80 75 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001289A177130, 16 bytes long.
Data: <Xu š( > 58 75 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001289A1765F0, 16 bytes long.
Data: <0u š( > 30 75 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001289A1771D0, 16 bytes long.
Data: < u š( > 08 75 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001289A176780, 16 bytes long.
Data: <àt š( > E0 74 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001289A176A00, 16 bytes long.
Data: <Pb š( > 50 62 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001289A176250, 40 bytes long.
Data: < j š( àÖê›( > 00 6A 17 9A 28 01 00 00 E0 D6 EA 9B 28 01 00 00
{261} normal block at 0x000001289A176D70, 16 bytes long.
Data: <Àt š( > C0 74 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001289A1769B0, 16 bytes long.
Data: < t š( > 98 74 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001289A172440, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001289A1765A0, 16 bytes long.
Data: <pt š( > 70 74 17 9A 28 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001289A177470, 992 bytes long.
Data: < e š( @$ š( > A0 65 17 9A 28 01 00 00 40 24 17 9A 28 01 00 00
{93} normal block at 0x000001289A172260, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001289A16E720, 16 bytes long.
Data: <ð š( > F0 0D 16 9A 28 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001289A160DF0, 40 bytes long.
Data: < ç š( `" š( > 20 E7 16 9A 28 01 00 00 60 22 17 9A 28 01 00 00
{70} normal block at 0x000001289A16EBD0, 16 bytes long.
Data: < ê“Çö > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001289A16E6D0, 16 bytes long.
Data: <@é“Çö > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001289A16E220, 16 bytes long.
Data: <øW Çö > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001289A16E630, 16 bytes long.
Data: <ØW Çö > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001289A16E040, 16 bytes long.
Data: <P Çö > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001289A16ED60, 16 bytes long.
Data: <0 Çö > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001289A16E2C0, 16 bytes long.
Data: <à Çö > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001289A16DFF0, 16 bytes long.
Data: < Çö > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001289A16E3B0, 16 bytes long.
Data: <p Çö > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001289A16EAE0, 16 bytes long.
Data: < ÀŽÇö > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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