Task 38644337
| Name | shp2_A12_A02_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0258_3 |
| Workunit | 31589652 |
| Created | 8 May 2026, 13:22:03 UTC |
| Sent | 8 May 2026, 13:22:08 UTC |
| Report deadline | 13 May 2026, 13:22:08 UTC |
| Received | 8 May 2026, 13:44:04 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621335 |
| Run time | 20 min 1 sec |
| CPU time | 17 min 49 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,981.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 772.67 MB |
| Peak swap size | 7.08 GB |
| Peak disk usage | 3.66 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run ��p�.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:24:32 (45036): wrapper (7.9.26016): starting
23:24:32 (45036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
23:24:35 (45036): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:24:35 (45036): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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
23:42:17 (45036): C:/Windows/system32/cmd.exe exited; CPU time 1069.578125
23:42:17 (45036): app exit status: 0x16
23:42:17 (45036): called boinc_finish(195)
0 bytes in 0 Free Blocks.
766 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: 21748607 bytes.
Dumping objects ->
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{3835719} normal block at 0x0000020DC8E51410, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835708} normal block at 0x0000020DC8E51640, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835697} normal block at 0x0000020DC8E514F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835686} normal block at 0x0000020DC8E50C30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835655} normal block at 0x0000020DC8F08F80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835644} normal block at 0x0000020DC72AE6E0, 255 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) : {3835641} normal block at 0x0000020DC72C1D50, 8 bytes long.
Data: < Ç > 00 00 88 C7 0D 02 00 00
{3834822} normal block at 0x0000020DC72AEAA0, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833975} normal block at 0x0000020DC72C1350, 8 bytes long.
Data: < ëåÈ > 80 EB E5 C8 0D 02 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000020DC72AF220, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000020DC72AA460, 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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{301} normal block at 0x0000020DC72BB2A0, 32 bytes long.
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Data: < Þ+Ç > 10 DE 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020DC72C1D00, 16 bytes long.
Data: <èÝ+Ç > E8 DD 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000020DC72C1580, 16 bytes long.
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{296} normal block at 0x0000020DC72BE980, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x0000020DC72C0E50, 16 bytes long.
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{294} normal block at 0x0000020DC72BB1E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x0000020DC72C1BC0, 16 bytes long.
Data: <0‹*Ç > 30 8B 2A C7 0D 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020DC72C1B70, 16 bytes long.
Data: < ‹*Ç > 08 8B 2A C7 0D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020DC72C1C60, 16 bytes long.
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{289} normal block at 0x0000020DC72C1530, 16 bytes long.
Data: <¸Š*Ç > B8 8A 2A C7 0D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020DC72C14E0, 16 bytes long.
Data: < Š*Ç > 90 8A 2A C7 0D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020DC72C1300, 16 bytes long.
Data: <hŠ*Ç > 68 8A 2A C7 0D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020DC72BB720, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x0000020DC72C0F90, 16 bytes long.
Data: <@Š*Ç > 40 8A 2A C7 0D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020DC72A8A40, 320 bytes long.
Data: < ,Ç ·+Ç > 90 0F 2C C7 0D 02 00 00 20 B7 2B C7 0D 02 00 00
{283} normal block at 0x0000020DC72C1C10, 16 bytes long.
Data: < Ý+Ç > A0 DD 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020DC72C10D0, 16 bytes long.
Data: <xÝ+Ç > 78 DD 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020DC72BB3C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x0000020DC72C1490, 16 bytes long.
Data: <PÝ+Ç > 50 DD 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020DC72BB240, 32 bytes long.
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{278} normal block at 0x0000020DC72C1B20, 16 bytes long.
Data: < Ü+Ç > 98 DC 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020DC72C1AD0, 16 bytes long.
Data: <pÜ+Ç > 70 DC 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020DC72C1030, 16 bytes long.
Data: <HÜ+Ç > 48 DC 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020DC72C0EF0, 16 bytes long.
Data: < Ü+Ç > 20 DC 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020DC72C1CB0, 16 bytes long.
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{273} normal block at 0x0000020DC72C1DA0, 16 bytes long.
Data: <ÐÛ+Ç > D0 DB 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020DC72C1A80, 16 bytes long.
Data: <Àç+Ç > C0 E7 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020DC72BE7C0, 40 bytes long.
Data: < ,Ç ðÈ > 80 1A 2C C7 0D 02 00 00 80 8F F0 C8 0D 02 00 00
{269} normal block at 0x0000020DC72C1A30, 16 bytes long.
Data: <°Û+Ç > B0 DB 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020DC72C18F0, 16 bytes long.
Data: < Û+Ç > 88 DB 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020DC72BAD00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x0000020DC72C1940, 16 bytes long.
Data: <`Û+Ç > 60 DB 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020DC72BDB60, 992 bytes long.
Data: <@ ,Ç ­+Ç > 40 19 2C C7 0D 02 00 00 00 AD 2B C7 0D 02 00 00
{101} normal block at 0x0000020DC72BB9C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x0000020DC72AD420, 16 bytes long.
Data: <Pç+Ç > 50 E7 2B C7 0D 02 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x0000020DC72BE750, 40 bytes long.
Data: < Ô*Ç À¹+Ç > 20 D4 2A C7 0D 02 00 00 C0 B9 2B C7 0D 02 00 00
{78} normal block at 0x0000020DC72AD010, 16 bytes long.
Data: < ê¹T÷ > 80 EA B9 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000020DC72ACB60, 16 bytes long.
Data: <@é¹T÷ > 40 E9 B9 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000020DC72ACB10, 16 bytes long.
Data: <øW¶T÷ > F8 57 B6 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000020DC72ACFC0, 16 bytes long.
Data: <ØW¶T÷ > D8 57 B6 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000020DC72ACAC0, 16 bytes long.
Data: <P ¶T÷ > 50 04 B6 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000020DC72AC930, 16 bytes long.
Data: <0 ¶T÷ > 30 04 B6 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000020DC72ACF20, 16 bytes long.
Data: <à ¶T÷ > E0 02 B6 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020DC72AD6A0, 16 bytes long.
Data: < ¶T÷ > 10 04 B6 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020DC72AD880, 16 bytes long.
Data: <p ¶T÷ > 70 04 B6 54 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020DC72AD600, 16 bytes long.
Data: < À´T÷ > 18 C0 B4 54 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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