Task 38643248
| Name | shp2_A21_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9164_2 |
| Workunit | 31589726 |
| Created | 7 May 2026, 11:33:33 UTC |
| Sent | 7 May 2026, 11:33:52 UTC |
| Report deadline | 12 May 2026, 11:33:52 UTC |
| Received | 7 May 2026, 11:56:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 605313 |
| Run time | 6 min 56 sec |
| CPU time | 5 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,251.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 740.76 MB |
| Peak swap size | 9.89 GB |
| Peak disk usage | 2.81 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>
06:53:55 (11576): wrapper (7.9.26016): starting
06:53:55 (11576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
06:53:57 (11576): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:53:57 (11576): 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
06:59:57 (11576): C:/Windows/system32/cmd.exe exited; CPU time 355.656250
06:59:57 (11576): app exit status: 0x16
06:59:57 (11576): 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: 6174755 bytes.
Dumping objects ->
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{3835208} normal block at 0x00000236827BA200, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835197} normal block at 0x00000236827B9C50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835186} normal block at 0x00000236827B9BE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x00000236827BA970, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835144} normal block at 0x000002368444C6C0, 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) : {3835131} normal block at 0x000002368278A5A0, 8 bytes long.
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{3833973} normal block at 0x000002368278A730, 8 bytes long.
Data: < àw‚6 > A0 E0 77 82 36 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000023682781AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{295} normal block at 0x0000023682793070, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000023682796FA0, 16 bytes long.
Data: <¸ x‚6 > B8 07 78 82 36 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023682790BB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000023682796780, 16 bytes long.
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{290} normal block at 0x0000023682797680, 16 bytes long.
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{289} normal block at 0x00000236827968C0, 16 bytes long.
Data: <@ x‚6 > 40 07 78 82 36 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023682796E10, 16 bytes long.
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{287} normal block at 0x0000023682797270, 16 bytes long.
Data: <ð x‚6 > F0 06 78 82 36 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023682796B90, 16 bytes long.
Data: <È x‚6 > C8 06 78 82 36 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023682790DF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x00000236827972C0, 16 bytes long.
Data: <  x‚6 > A0 06 78 82 36 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000236827806A0, 320 bytes long.
Data: <Àry‚6 ð y‚6 > C0 72 79 82 36 02 00 00 F0 0D 79 82 36 02 00 00
{282} normal block at 0x0000023682796C80, 16 bytes long.
Data: <0yy‚6 > 30 79 79 82 36 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023682796870, 16 bytes long.
Data: < yy‚6 > 08 79 79 82 36 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023682790EB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000023682796DC0, 16 bytes long.
Data: <àxy‚6 > E0 78 79 82 36 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023682790490, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000023682796730, 16 bytes long.
Data: <(xy‚6 > 28 78 79 82 36 02 00 00 00 00 00 00 00 00 00 00
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Data: < xy‚6 > 00 78 79 82 36 02 00 00 00 00 00 00 00 00 00 00
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{274} normal block at 0x00000236827971D0, 16 bytes long.
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{273} normal block at 0x0000023682796C30, 16 bytes long.
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{272} normal block at 0x0000023682797630, 16 bytes long.
Data: <`wy‚6 > 60 77 79 82 36 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000236827975E0, 16 bytes long.
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{269} normal block at 0x0000023682792C80, 40 bytes long.
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{268} normal block at 0x0000023682796D70, 16 bytes long.
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{266} normal block at 0x0000023682790C10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000023682796B40, 16 bytes long.
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{264} normal block at 0x00000236827976F0, 992 bytes long.
Data: <@ky‚6 y‚6 > 40 6B 79 82 36 02 00 00 10 0C 79 82 36 02 00 00
{100} normal block at 0x00000236827907F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000002368278A960, 16 bytes long.
Data: < /y‚6 > 20 2F 79 82 36 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000023682792F20, 40 bytes long.
Data: <`©x‚6 ð y‚6 > 60 A9 78 82 36 02 00 00 F0 07 79 82 36 02 00 00
{77} normal block at 0x0000023682789EC0, 16 bytes long.
Data: < êÍ ÷ > 80 EA CD 80 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002368278A5F0, 16 bytes long.
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{75} normal block at 0x0000023682789D30, 16 bytes long.
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Data: <ØWÊ ÷ > D8 57 CA 80 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002368278A7D0, 16 bytes long.
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{72} normal block at 0x0000023682789F60, 16 bytes long.
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{71} normal block at 0x000002368278A550, 16 bytes long.
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{70} normal block at 0x000002368278A3C0, 16 bytes long.
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{69} normal block at 0x000002368278A370, 16 bytes long.
Data: <p Ê ÷ > 70 04 CA 80 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002368278A9B0, 16 bytes long.
Data: < ÀÈ ÷ > 18 C0 C8 80 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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