Task 38614021
| Name | hif2a_A14_A05_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND7436_0 |
| Workunit | 31566425 |
| Created | 17 Apr 2026, 6:46:08 UTC |
| Sent | 17 Apr 2026, 6:46:11 UTC |
| Report deadline | 22 Apr 2026, 6:46:11 UTC |
| Received | 17 Apr 2026, 20:28:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 622440 |
| Run time | 56 min 44 sec |
| CPU time | 48 min 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,672.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 436.88 MB |
| Peak swap size | 8.00 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:31:10 (23472): wrapper (7.9.26016): starting
21:31:10 (23472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
21:31:11 (23472): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:31:11 (23472): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
22:26:52 (23472): C:/Windows/system32/cmd.exe exited; CPU time 2930.109375
22:26:52 (23472): app exit status: 0x16
22:26:52 (23472): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 55432889 bytes.
Dumping objects ->
{3835342} normal block at 0x00000120F6B08BE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835331} normal block at 0x00000120F6B082B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835320} normal block at 0x00000120F6B084E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835309} normal block at 0x00000120F6B08CC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x00000120F4DC4A10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835267} normal block at 0x00000120F6B1B800, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835256} normal block at 0x00000120F6B2CDA0, 100 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) : {3835253} normal block at 0x00000120F4DBDAD0, 8 bytes long.
Data: < ×ô > 00 00 D7 F4 20 01 00 00
{3834590} normal block at 0x00000120F6B2D0C0, 100 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x00000120F4DBDC10, 8 bytes long.
Data: <P×Úô > 50 D7 DA F4 20 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000120F4DB0C80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000120F4DB24A0, 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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{290} normal block at 0x00000120F4DC10C0, 32 bytes long.
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{289} normal block at 0x00000120F4DC62E0, 16 bytes long.
Data: <hgÜô > 68 67 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000120F4DC5750, 16 bytes long.
Data: <@gÜô > 40 67 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000120F4DC5FC0, 16 bytes long.
Data: < gÜô > 18 67 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000120F4DC5610, 16 bytes long.
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{285} normal block at 0x00000120F4DC48C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000120F4DC6100, 16 bytes long.
Data: < Ûô > 88 07 DB F4 20 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000120F4DC0C40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000120F4DC5CA0, 16 bytes long.
Data: <` Ûô > 60 07 DB F4 20 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000120F4DC5AC0, 16 bytes long.
Data: <8 Ûô > 38 07 DB F4 20 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000120F4DC5C50, 16 bytes long.
Data: < Ûô > 10 07 DB F4 20 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000120F4DC5A20, 16 bytes long.
Data: <è Ûô > E8 06 DB F4 20 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000120F4DC5D90, 16 bytes long.
Data: <À Ûô > C0 06 DB F4 20 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000120F4DC5BB0, 16 bytes long.
Data: < Ûô > 98 06 DB F4 20 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000120F4DC1420, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000120F4DC5ED0, 16 bytes long.
Data: <p Ûô > 70 06 DB F4 20 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000120F4DB0670, 320 bytes long.
Data: <Ð^Üô Üô > D0 5E DC F4 20 01 00 00 20 14 DC F4 20 01 00 00
{272} normal block at 0x00000120F4DC61A0, 16 bytes long.
Data: <ÐfÜô > D0 66 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000120F4DC59D0, 16 bytes long.
Data: <¨fÜô > A8 66 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000120F4DC1000, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000120F4DC5F70, 16 bytes long.
Data: < fÜô > 80 66 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000120F4DC1720, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000120F4DC5980, 16 bytes long.
Data: <ÈeÜô > C8 65 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000120F4DC5F20, 16 bytes long.
Data: < eÜô > A0 65 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000120F4DC5520, 16 bytes long.
Data: <xeÜô > 78 65 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000120F4DC5B60, 16 bytes long.
Data: <PeÜô > 50 65 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000120F4DC5B10, 16 bytes long.
Data: <(eÜô > 28 65 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000120F4DC5CF0, 16 bytes long.
Data: < eÜô > 00 65 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000120F4DC6150, 16 bytes long.
Data: <POÜô > 50 4F DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000120F4DC4F50, 40 bytes long.
Data: <PaÜô ¸±ö > 50 61 DC F4 20 01 00 00 00 B8 B1 F6 20 01 00 00
{258} normal block at 0x00000120F4DC6290, 16 bytes long.
Data: <àdÜô > E0 64 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000120F4DC63D0, 16 bytes long.
Data: <¸dÜô > B8 64 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000120F4DC15A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000120F4DC6240, 16 bytes long.
Data: < dÜô > 90 64 DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000120F4DC6490, 992 bytes long.
Data: <@bÜô   Üô > 40 62 DC F4 20 01 00 00 A0 15 DC F4 20 01 00 00
{90} normal block at 0x00000120F4DC0D00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000120F4DBD170, 16 bytes long.
Data: < MÜô > 90 4D DC F4 20 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000120F4DC4D90, 40 bytes long.
Data: <pÑÛô Üô > 70 D1 DB F4 20 01 00 00 00 0D DC F4 20 01 00 00
{67} normal block at 0x00000120F4DBDEE0, 16 bytes long.
Data: < êþ ö > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000120F4DBD3F0, 16 bytes long.
Data: <@éþ ö > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000120F4DBD530, 16 bytes long.
Data: <øWû ö > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000120F4DBD1C0, 16 bytes long.
Data: <ØWû ö > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000120F4DBDE90, 16 bytes long.
Data: <P û ö > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000120F4DBD8F0, 16 bytes long.
Data: <0 û ö > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000120F4DBD440, 16 bytes long.
Data: <à û ö > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000120F4DBDDA0, 16 bytes long.
Data: < û ö > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000120F4DBD490, 16 bytes long.
Data: <p û ö > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000120F4DBD2B0, 16 bytes long.
Data: < Àù ö > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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