Task 38596119
| Name | TYK2_A03_A04_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9705_1 |
| Workunit | 31552113 |
| Created | 24 Mar 2026, 11:04:13 UTC |
| Sent | 24 Mar 2026, 11:04:20 UTC |
| Report deadline | 29 Mar 2026, 11:04:20 UTC |
| Received | 24 Mar 2026, 11:07:54 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645421 |
| Run time | 2 min 9 sec |
| CPU time | 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,392.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 535.14 MB |
| Peak swap size | 5.06 GB |
| Peak disk usage | 2.78 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>
04:05:20 (8740): wrapper (7.9.26016): starting
04:05:20 (8740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
04:05:22 (8740): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:05:22 (8740): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
04:06:11 (8740): C:/Windows/system32/cmd.exe exited; CPU time 28.687500
04:06:11 (8740): app exit status: 0x16
04:06:11 (8740): 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: 919803 bytes.
Dumping objects ->
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{3835186} normal block at 0x000001ECFBE14DB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x000001ECFBE14A30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835164} normal block at 0x000001ECFBE14D40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835153} normal block at 0x000001ECFBE14E90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835122} normal block at 0x000001ECFD935880, 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) : {3835109} normal block at 0x000001ECFBE0D9C0, 8 bytes long.
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{3833957} normal block at 0x000001ECFBE0CE80, 8 bytes long.
Data: <PÕßûì > 50 D5 DF FB EC 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001ECFBE01480, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{292} normal block at 0x000001ECFBE108E0, 32 bytes long.
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{287} normal block at 0x000001ECFBE14C60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001ECFBE15410, 16 bytes long.
Data: <hüßûì > 68 FC DF FB EC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001ECFBE10520, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001ECFBE15CD0, 16 bytes long.
Data: <@üßûì > 40 FC DF FB EC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ECFBE16310, 16 bytes long.
Data: < üßûì > 18 FC DF FB EC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ECFBE16270, 16 bytes long.
Data: <ðûßûì > F0 FB DF FB EC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ECFBE15F50, 16 bytes long.
Data: <Èûßûì > C8 FB DF FB EC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ECFBE16360, 16 bytes long.
Data: < ûßûì > A0 FB DF FB EC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ECFBE16220, 16 bytes long.
Data: <xûßûì > 78 FB DF FB EC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001ECFBE10F40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001ECFBE15A00, 16 bytes long.
Data: <Pûßûì > 50 FB DF FB EC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001ECFBDFFB50, 320 bytes long.
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{274} normal block at 0x000001ECFBE15960, 16 bytes long.
Data: < fáûì > 10 66 E1 FB EC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ECFBE15730, 16 bytes long.
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{272} normal block at 0x000001ECFBE10A00, 32 bytes long.
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{271} normal block at 0x000001ECFBE16180, 16 bytes long.
Data: <Àeáûì > C0 65 E1 FB EC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ECFBE10EE0, 32 bytes long.
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{269} normal block at 0x000001ECFBE15C30, 16 bytes long.
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{268} normal block at 0x000001ECFBE15E60, 16 bytes long.
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{267} normal block at 0x000001ECFBE16090, 16 bytes long.
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{266} normal block at 0x000001ECFBE15B40, 16 bytes long.
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{265} normal block at 0x000001ECFBE16040, 16 bytes long.
Data: <hdáûì > 68 64 E1 FB EC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001ECFBE156E0, 16 bytes long.
Data: <@dáûì > 40 64 E1 FB EC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ECFBE15E10, 16 bytes long.
Data: < Háûì > 00 48 E1 FB EC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001ECFBE14800, 40 bytes long.
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{260} normal block at 0x000001ECFBE157D0, 16 bytes long.
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{259} normal block at 0x000001ECFBE159B0, 16 bytes long.
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{258} normal block at 0x000001ECFBE10AC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001ECFBE16130, 16 bytes long.
Data: <Ðcáûì > D0 63 E1 FB EC 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001ECFBE163D0, 992 bytes long.
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{92} normal block at 0x000001ECFBE107C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001ECFBE0D8D0, 16 bytes long.
Data: <Ðâßûì > D0 E2 DF FB EC 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001ECFBDFE2D0, 40 bytes long.
Data: <ÐØàûì À áûì > D0 D8 E0 FB EC 01 00 00 C0 07 E1 FB EC 01 00 00
{69} normal block at 0x000001ECFBE0D330, 16 bytes long.
Data: < ê øö > 80 EA 1E F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001ECFBE0D1A0, 16 bytes long.
Data: <@é øö > 40 E9 1E F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001ECFBE0D240, 16 bytes long.
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{66} normal block at 0x000001ECFBE0CE30, 16 bytes long.
Data: <ØW øö > D8 57 1B F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001ECFBE0DB00, 16 bytes long.
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{64} normal block at 0x000001ECFBE0DC90, 16 bytes long.
Data: <0 øö > 30 04 1B F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001ECFBE0D420, 16 bytes long.
Data: <à øö > E0 02 1B F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001ECFBE0DD80, 16 bytes long.
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{61} normal block at 0x000001ECFBE0D6F0, 16 bytes long.
Data: <p øö > 70 04 1B F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001ECFBE0CF70, 16 bytes long.
Data: < À øö > 18 C0 19 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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