Task 38640043
| Name | cdk8_A20_A26_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND3961_5 |
| Workunit | 31577326 |
| Created | 1 May 2026, 6:20:38 UTC |
| Sent | 1 May 2026, 6:20:42 UTC |
| Report deadline | 6 May 2026, 6:20:42 UTC |
| Received | 1 May 2026, 11:19:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651829 |
| Run time | 57 min 6 sec |
| CPU time | 57 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,864.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1,000.52 MB |
| Peak swap size | 7.56 GB |
| Peak disk usage | 2.83 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>
03:23:20 (19392): wrapper (7.9.26016): starting
03:23:20 (19392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A26_0.pdb
QB_A20_A26_0.xml
QB_A20_A26.inpcrd
QB_A20_A26_input.yaml
QB_A20_A26.pdb
QB_A20_A26.prmtop
QB_A20_A26_sys.xml
run.bat
run.sh
03:23:30 (19392): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:23:30 (19392): 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
04:18:35 (19392): C:/Windows/system32/cmd.exe exited; CPU time 3426.078125
04:18:35 (19392): app exit status: 0x16
04:18:35 (19392): 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: 46823929 bytes.
Dumping objects ->
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{3835172} normal block at 0x00000175242B84C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835161} normal block at 0x00000175242B8290, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835150} normal block at 0x00000175242B8220, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835119} normal block at 0x0000017524257E00, 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) : {3835106} normal block at 0x000001752259D9E0, 8 bytes long.
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Data: < ÚX"u > 10 DA 58 22 75 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000017522591800, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{289} normal block at 0x00000175225A3FC0, 48 bytes long.
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{288} normal block at 0x00000175225A61A0, 16 bytes long.
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{287} normal block at 0x000001752259FCD0, 32 bytes long.
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{283} normal block at 0x00000175225A6100, 16 bytes long.
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{282} normal block at 0x00000175225A6650, 16 bytes long.
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{281} normal block at 0x00000175225A6330, 16 bytes long.
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{280} normal block at 0x00000175225A6970, 16 bytes long.
Data: <xôX"u > 78 F4 58 22 75 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000175225A0150, 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 0x00000175225A5DE0, 16 bytes long.
Data: <PôX"u > 50 F4 58 22 75 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001752258F450, 320 bytes long.
Data: <à]Z"u P Z"u > E0 5D 5A 22 75 01 00 00 50 01 5A 22 75 01 00 00
{276} normal block at 0x00000175225A6150, 16 bytes long.
Data: <ÀlZ"u > C0 6C 5A 22 75 01 00 00 00 00 00 00 00 00 00 00
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Data: < lZ"u > 98 6C 5A 22 75 01 00 00 00 00 00 00 00 00 00 00
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{273} normal block at 0x00000175225A5CF0, 16 bytes long.
Data: <plZ"u > 70 6C 5A 22 75 01 00 00 00 00 00 00 00 00 00 00
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{271} normal block at 0x00000175225A69C0, 16 bytes long.
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Data: <hkZ"u > 68 6B 5A 22 75 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000175225A6600, 16 bytes long.
Data: <@kZ"u > 40 6B 5A 22 75 01 00 00 00 00 00 00 00 00 00 00
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Data: < kZ"u > 18 6B 5A 22 75 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000175225A6420, 16 bytes long.
Data: <ðjZ"u > F0 6A 5A 22 75 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000175225A64C0, 16 bytes long.
Data: < AZ"u > 80 41 5A 22 75 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000175225A4180, 40 bytes long.
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{261} normal block at 0x00000175225A61F0, 16 bytes long.
Data: <¨jZ"u > A8 6A 5A 22 75 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001752259F9D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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{258} normal block at 0x00000175225A6A80, 992 bytes long.
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{94} normal block at 0x000001752259F790, 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 0x000001752259DDF0, 16 bytes long.
Data: <P?Z"u > 50 3F 5A 22 75 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000175225A3F50, 40 bytes long.
Data: <ðÝY"u ÷Y"u > F0 DD 59 22 75 01 00 00 90 F7 59 22 75 01 00 00
{71} normal block at 0x000001752259D8F0, 16 bytes long.
Data: < ê«s÷ > 80 EA AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001752259D800, 16 bytes long.
Data: <@é«s÷ > 40 E9 AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001752259DEE0, 16 bytes long.
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{68} normal block at 0x000001752259E070, 16 bytes long.
Data: <ØW¨s÷ > D8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001752259D7B0, 16 bytes long.
Data: <P ¨s÷ > 50 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001752259D990, 16 bytes long.
Data: <0 ¨s÷ > 30 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001752259D5D0, 16 bytes long.
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{64} normal block at 0x000001752259E390, 16 bytes long.
Data: < ¨s÷ > 10 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001752259E340, 16 bytes long.
Data: <p ¨s÷ > 70 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001752259D580, 16 bytes long.
Data: < À¦s÷ > 18 C0 A6 73 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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