Task 38644253
| Name | shp2_A21_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7558_7 |
| Workunit | 31589734 |
| Created | 8 May 2026, 9:26:38 UTC |
| Sent | 8 May 2026, 9:26:40 UTC |
| Report deadline | 13 May 2026, 9:26:40 UTC |
| Received | 8 May 2026, 9:50:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642492 |
| Run time | 8 min 45 sec |
| CPU time | 7 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 46,388.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 759.64 MB |
| Peak swap size | 8.64 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:41:12 (6268): wrapper (7.9.26016): starting
11:41:12 (6268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
11:41:13 (6268): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:41:13 (6268): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
11:49:19 (6268): C:/Windows/system32/cmd.exe exited; CPU time 449.343750
11:49:19 (6268): app exit status: 0x16
11:49:19 (6268): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 6974235 bytes.
Dumping objects ->
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{3835287} normal block at 0x000001FB7CC650C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000001FB7CC64E90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835265} normal block at 0x000001FB7CC64DB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000001FB7CC653D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835223} normal block at 0x000001FB7E935640, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x000001FB7CC64AD0, 235 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) : {3835209} normal block at 0x000001FB7CC5D450, 8 bytes long.
Data: < Ã|û > 00 00 C3 7C FB 01 00 00
{3834587} normal block at 0x000001FB7E84ED70, 235 bytes long.
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{3833959} normal block at 0x000001FB7CC5D3B0, 8 bytes long.
Data: < 3 ~û > 20 33 99 7E FB 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FB7CC51430, 260 bytes long.
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{296} normal block at 0x000001FB7CC524F0, 80 bytes long.
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{293} normal block at 0x000001FB7CC61950, 32 bytes long.
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{291} normal block at 0x000001FB7CC663D0, 16 bytes long.
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{289} normal block at 0x000001FB7CC65ED0, 16 bytes long.
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{288} normal block at 0x000001FB7CC65210, 48 bytes long.
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{287} normal block at 0x000001FB7CC65930, 16 bytes long.
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{286} normal block at 0x000001FB7CC614D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001FB7CC65DE0, 16 bytes long.
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{283} normal block at 0x000001FB7CC65BB0, 16 bytes long.
Data: <XëÄ|û > 58 EB C4 7C FB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FB7CC66830, 16 bytes long.
Data: <0ëÄ|û > 30 EB C4 7C FB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FB7CC66380, 16 bytes long.
Data: < ëÄ|û > 08 EB C4 7C FB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FB7CC65AC0, 16 bytes long.
Data: <àêÄ|û > E0 EA C4 7C FB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FB7CC667E0, 16 bytes long.
Data: <¸êÄ|û > B8 EA C4 7C FB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FB7CC617D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001FB7CC66740, 16 bytes long.
Data: < êÄ|û > 90 EA C4 7C FB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FB7CC4EA90, 320 bytes long.
Data: <@gÆ|û Ð Æ|û > 40 67 C6 7C FB 01 00 00 D0 17 C6 7C FB 01 00 00
{275} normal block at 0x000001FB7CC65C50, 16 bytes long.
Data: <àjÆ|û > E0 6A C6 7C FB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FB7CC65D90, 16 bytes long.
Data: <¸jÆ|û > B8 6A C6 7C FB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FB7CC61230, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001FB7CC66650, 16 bytes long.
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{271} normal block at 0x000001FB7CC61590, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001FB7CC65F70, 16 bytes long.
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{269} normal block at 0x000001FB7CC666F0, 16 bytes long.
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{268} normal block at 0x000001FB7CC66600, 16 bytes long.
Data: < iÆ|û > 88 69 C6 7C FB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FB7CC65D40, 16 bytes long.
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{266} normal block at 0x000001FB7CC66330, 16 bytes long.
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{265} normal block at 0x000001FB7CC66790, 16 bytes long.
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{263} normal block at 0x000001FB7CC658E0, 16 bytes long.
Data: < NÆ|û > 20 4E C6 7C FB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FB7CC64E20, 40 bytes long.
Data: <àXÆ|û @V“~û > E0 58 C6 7C FB 01 00 00 40 56 93 7E FB 01 00 00
{261} normal block at 0x000001FB7CC65A20, 16 bytes long.
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{260} normal block at 0x000001FB7CC662E0, 16 bytes long.
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{259} normal block at 0x000001FB7CC61470, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001FB7CC65CF0, 16 bytes long.
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{257} normal block at 0x000001FB7CC668A0, 992 bytes long.
Data: <ð\Æ|û p Æ|û > F0 5C C6 7C FB 01 00 00 70 14 C6 7C FB 01 00 00
{93} normal block at 0x000001FB7CC61350, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001FB7CC5DD60, 16 bytes long.
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{91} normal block at 0x000001FB7CC4D520, 40 bytes long.
Data: <`ÝÅ|û P Æ|û > 60 DD C5 7C FB 01 00 00 50 13 C6 7C FB 01 00 00
{70} normal block at 0x000001FB7CC5D6D0, 16 bytes long.
Data: < ê H÷ > 80 EA 1C 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FB7CC5D360, 16 bytes long.
Data: <@é H÷ > 40 E9 1C 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FB7CC5D4A0, 16 bytes long.
Data: <øW H÷ > F8 57 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FB7CC5D680, 16 bytes long.
Data: <ØW H÷ > D8 57 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FB7CC5D310, 16 bytes long.
Data: <P H÷ > 50 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FB7CC5D5E0, 16 bytes long.
Data: <0 H÷ > 30 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FB7CC5DF90, 16 bytes long.
Data: <à H÷ > E0 02 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FB7CC5D590, 16 bytes long.
Data: < H÷ > 10 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FB7CC5D630, 16 bytes long.
Data: <p H÷ > 70 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FB7CC5DD10, 16 bytes long.
Data: < À H÷ > 18 C0 17 48 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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