Task 38643902
| Name | shp2_A24_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9102_7 |
| Workunit | 31589752 |
| Created | 7 May 2026, 22:31:12 UTC |
| Sent | 7 May 2026, 22:31:15 UTC |
| Report deadline | 12 May 2026, 22:31:15 UTC |
| Received | 7 May 2026, 22:36:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649774 |
| Run time | 2 min 12 sec |
| CPU time | 1 min 20 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,852.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 834.70 MB |
| Peak swap size | 7.03 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:32:17 (14520): wrapper (7.9.26016): starting
16:32:17 (14520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
16:32:18 (14520): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:32:18 (14520): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
16:34:03 (14520): C:/Windows/system32/cmd.exe exited; CPU time 80.671875
16:34:03 (14520): app exit status: 0x16
16:34:03 (14520): 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: 1771763 bytes.
Dumping objects ->
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{3835585} normal block at 0x0000018B6CD71940, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835574} normal block at 0x0000018B6CD717F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835563} normal block at 0x0000018B6CD72200, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835552} normal block at 0x0000018B6CD71780, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835521} normal block at 0x0000018B6E9AE390, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835510} normal block at 0x0000018B6EA0ED40, 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) : {3835507} normal block at 0x0000018B6CD1D860, 8 bytes long.
Data: < m‹ > 00 00 1F 6D 8B 01 00 00
{3834713} normal block at 0x0000018B6EA0F160, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x0000018B6CD1D900, 8 bytes long.
Data: <ÀS¥n‹ > C0 53 A5 6E 8B 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018B6CD220A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000018B6CD167B0, 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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{295} normal block at 0x0000018B6CD26100, 16 bytes long.
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{294} normal block at 0x0000018B6CD1FBF0, 32 bytes long.
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{292} normal block at 0x0000018B6CD26420, 16 bytes long.
Data: <`oÒl‹ > 60 6F D2 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018B6CD25FC0, 16 bytes long.
Data: <8oÒl‹ > 38 6F D2 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018B6CD26920, 16 bytes long.
Data: < oÒl‹ > 10 6F D2 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018B6CD246C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000018B6CD260B0, 16 bytes long.
Data: <x•Ñl‹ > 78 95 D1 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018B6CD1F770, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000018B6CD263D0, 16 bytes long.
Data: <P•Ñl‹ > 50 95 D1 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018B6CD269C0, 16 bytes long.
Data: <(•Ñl‹ > 28 95 D1 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018B6CD266A0, 16 bytes long.
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{282} normal block at 0x0000018B6CD26060, 16 bytes long.
Data: <Ø”Ñl‹ > D8 94 D1 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018B6CD25E30, 16 bytes long.
Data: <°”Ñl‹ > B0 94 D1 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018B6CD25D90, 16 bytes long.
Data: < ”Ñl‹ > 88 94 D1 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018B6CD20130, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000018B6CD26010, 16 bytes long.
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{277} normal block at 0x0000018B6CD19460, 320 bytes long.
Data: < `Òl‹ 0 Òl‹ > 10 60 D2 6C 8B 01 00 00 30 01 D2 6C 8B 01 00 00
{276} normal block at 0x0000018B6CD25F20, 16 bytes long.
Data: <ðnÒl‹ > F0 6E D2 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018B6CD26600, 16 bytes long.
Data: <ÈnÒl‹ > C8 6E D2 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018B6CD1F710, 32 bytes long.
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{273} normal block at 0x0000018B6CD26240, 16 bytes long.
Data: < nÒl‹ > A0 6E D2 6C 8B 01 00 00 00 00 00 00 00 00 00 00
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{271} normal block at 0x0000018B6CD26AB0, 16 bytes long.
Data: <èmÒl‹ > E8 6D D2 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018B6CD25E80, 16 bytes long.
Data: <ÀmÒl‹ > C0 6D D2 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018B6CD25D40, 16 bytes long.
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{268} normal block at 0x0000018B6CD26510, 16 bytes long.
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{266} normal block at 0x0000018B6CD26380, 16 bytes long.
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{264} normal block at 0x0000018B6CD26A60, 16 bytes long.
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{263} normal block at 0x0000018B6CD24570, 40 bytes long.
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{262} normal block at 0x0000018B6CD262E0, 16 bytes long.
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{261} normal block at 0x0000018B6CD25F70, 16 bytes long.
Data: <ØlÒl‹ > D8 6C D2 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018B6CD1F950, 32 bytes long.
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{259} normal block at 0x0000018B6CD26290, 16 bytes long.
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{258} normal block at 0x0000018B6CD26CB0, 992 bytes long.
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{94} normal block at 0x0000018B6CD1FC50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000018B6CD1D720, 16 bytes long.
Data: <ÐBÒl‹ > D0 42 D2 6C 8B 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000018B6CD242D0, 40 bytes long.
Data: < ×Ñl‹ PüÑl‹ > 20 D7 D1 6C 8B 01 00 00 50 FC D1 6C 8B 01 00 00
{71} normal block at 0x0000018B6CD1DA90, 16 bytes long.
Data: < êZ¸÷ > 80 EA 5A B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000018B6CD1E030, 16 bytes long.
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{69} normal block at 0x0000018B6CD1E620, 16 bytes long.
Data: <øWW¸÷ > F8 57 57 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018B6CD1DEF0, 16 bytes long.
Data: <ØWW¸÷ > D8 57 57 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018B6CD1D810, 16 bytes long.
Data: <P W¸÷ > 50 04 57 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018B6CD1E5D0, 16 bytes long.
Data: <0 W¸÷ > 30 04 57 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018B6CD1E260, 16 bytes long.
Data: <à W¸÷ > E0 02 57 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018B6CD1DC70, 16 bytes long.
Data: < W¸÷ > 10 04 57 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018B6CD1E300, 16 bytes long.
Data: <p W¸÷ > 70 04 57 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018B6CD1E0D0, 16 bytes long.
Data: < ÀU¸÷ > 18 C0 55 B8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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