Task 38583553
| Name | PFKFB3_A04_A37_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND7214_0 |
| Workunit | 31547654 |
| Created | 14 Dec 2025, 8:36:14 UTC |
| Sent | 14 Dec 2025, 8:36:21 UTC |
| Report deadline | 19 Dec 2025, 8:36:21 UTC |
| Received | 14 Dec 2025, 9:28:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 616596 |
| Run time | 46 min 38 sec |
| CPU time | 46 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,212.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 754.64 MB |
| Peak swap size | 3.94 GB |
| Peak disk usage | 3.16 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
03:39:17 (40048): wrapper (7.9.26016): starting
03:39:17 (40048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A37_0.pdb
QB_A04_A37_0.xml
QB_A04_A37_equil.pdb
QB_A04_A37.inpcrd
QB_A04_A37_input.yaml
QB_A04_A37_mdlambda.pdb
QB_A04_A37_min.pdb
QB_A04_A37_npt.pdb
QB_A04_A37.pdb
QB_A04_A37.prmtop
QB_A04_A37_sys.xml
QB_A04_A37_therm.pdb
run.bat
run.sh
03:39:28 (40048): Library/usr/bin/tar.exe exited; CPU time 0.078125
03:39:28 (40048): 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 'R:\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 'R:\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 "R:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "R:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "R:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "R:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "R:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "R:\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 "R:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "R:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "R:\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
04:27:02 (40048): C:/Windows/system32/cmd.exe exited; CPU time 2798.703125
04:27:02 (40048): app exit status: 0x16
04:27:02 (40048): 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: 50866711 bytes.
Dumping objects ->
{3835295} normal block at 0x000001FF4BEC9460, 48 bytes long.
Data: <PATH=R:\ProgramD> 50 41 54 48 3D 52 3A 5C 50 72 6F 67 72 61 6D 44
{3835284} normal block at 0x000001FF4A1D4E40, 48 bytes long.
Data: <HOME=R:\ProgramD> 48 4F 4D 45 3D 52 3A 5C 50 72 6F 67 72 61 6D 44
{3835273} normal block at 0x000001FF4A1D4D60, 48 bytes long.
Data: <TMP=R:\ProgramDa> 54 4D 50 3D 52 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835262} normal block at 0x000001FF4A1D4C10, 48 bytes long.
Data: <TEMP=R:\ProgramD> 54 45 4D 50 3D 52 3A 5C 50 72 6F 67 72 61 6D 44
{3835251} normal block at 0x000001FF4A1D4B30, 48 bytes long.
Data: <TMPDIR=R:\Progra> 54 4D 50 44 49 52 3D 52 3A 5C 50 72 6F 67 72 61
{3835220} normal block at 0x000001FF4BED7780, 64 bytes long.
Data: <PATH=R:\ProgramD> 50 41 54 48 3D 52 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835207} normal block at 0x000001FF4A1CD950, 8 bytes long.
Data: < iJÿ > 00 00 69 4A FF 01 00 00
{3833959} normal block at 0x000001FF4A1CCF00, 8 bytes long.
Data: < XöKÿ > 20 58 F6 4B FF 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FF4A1C1000, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001FF4A1C1870, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001FF4A1D6110, 16 bytes long.
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{294} normal block at 0x000001FF4A1D5440, 16 bytes long.
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{293} normal block at 0x000001FF4A1D1120, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001FF4A1D53F0, 16 bytes long.
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{291} normal block at 0x000001FF4A1D5490, 16 bytes long.
Data: <Àe Jÿ > C0 65 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FF4A1D5A30, 16 bytes long.
Data: < e Jÿ > 98 65 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FF4A1D5940, 16 bytes long.
Data: <pe Jÿ > 70 65 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FF4A1D4820, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001FF4A1D53A0, 16 bytes long.
Data: < Jÿ > 08 06 1C 4A FF 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FF4A1D11E0, 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 0x000001FF4A1D5B20, 16 bytes long.
Data: <à Jÿ > E0 05 1C 4A FF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FF4A1D5EE0, 16 bytes long.
Data: <¸ Jÿ > B8 05 1C 4A FF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FF4A1D62A0, 16 bytes long.
Data: < Jÿ > 90 05 1C 4A FF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FF4A1D60C0, 16 bytes long.
Data: <h Jÿ > 68 05 1C 4A FF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FF4A1D54E0, 16 bytes long.
Data: <@ Jÿ > 40 05 1C 4A FF 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FF4A1D6200, 16 bytes long.
Data: < Jÿ > 18 05 1C 4A FF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FF4A1D10C0, 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 0x000001FF4A1D58F0, 16 bytes long.
Data: <ð Jÿ > F0 04 1C 4A FF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FF4A1C04F0, 320 bytes long.
Data: <ðX Jÿ À Jÿ > F0 58 1D 4A FF 01 00 00 C0 10 1D 4A FF 01 00 00
{275} normal block at 0x000001FF4A1D5C60, 16 bytes long.
Data: <Pe Jÿ > 50 65 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FF4A1D5B70, 16 bytes long.
Data: <(e Jÿ > 28 65 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FF4A1D1660, 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 0x000001FF4A1D5E90, 16 bytes long.
Data: < e Jÿ > 00 65 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FF4A1D0B80, 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 0x000001FF4A1D5CB0, 16 bytes long.
Data: <Hd Jÿ > 48 64 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FF4A1D5AD0, 16 bytes long.
Data: < d Jÿ > 20 64 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FF4A1D5E40, 16 bytes long.
Data: <øc Jÿ > F8 63 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FF4A1D6020, 16 bytes long.
Data: <Ðc Jÿ > D0 63 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FF4A1D61B0, 16 bytes long.
Data: <¨c Jÿ > A8 63 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FF4A1D5BC0, 16 bytes long.
Data: < c Jÿ > 80 63 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FF4A1D5530, 16 bytes long.
Data: < K Jÿ > A0 4B 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FF4A1D4BA0, 40 bytes long.
Data: <0U Jÿ wíKÿ > 30 55 1D 4A FF 01 00 00 80 77 ED 4B FF 01 00 00
{261} normal block at 0x000001FF4A1D57B0, 16 bytes long.
Data: <`c Jÿ > 60 63 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FF4A1D6070, 16 bytes long.
Data: <8c Jÿ > 38 63 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FF4A1D0B20, 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 0x000001FF4A1D6250, 16 bytes long.
Data: < c Jÿ > 10 63 1D 4A FF 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001FF4A1D6310, 992 bytes long.
Data: <Pb Jÿ Jÿ > 50 62 1D 4A FF 01 00 00 20 0B 1D 4A FF 01 00 00
{93} normal block at 0x000001FF4A1D1480, 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 0x000001FF4A1CD540, 16 bytes long.
Data: <ÀÝ Jÿ > C0 DD 1B 4A FF 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001FF4A1BDDC0, 40 bytes long.
Data: <@Õ Jÿ Jÿ > 40 D5 1C 4A FF 01 00 00 80 14 1D 4A FF 01 00 00
{70} normal block at 0x000001FF4A1CD180, 16 bytes long.
Data: < ê§/ö > 80 EA A7 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FF4A1CDB80, 16 bytes long.
Data: <@é§/ö > 40 E9 A7 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FF4A1CDA90, 16 bytes long.
Data: <øW¤/ö > F8 57 A4 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FF4A1CDA40, 16 bytes long.
Data: <ØW¤/ö > D8 57 A4 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FF4A1CD270, 16 bytes long.
Data: <P ¤/ö > 50 04 A4 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FF4A1CD8B0, 16 bytes long.
Data: <0 ¤/ö > 30 04 A4 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FF4A1CD4A0, 16 bytes long.
Data: <à ¤/ö > E0 02 A4 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FF4A1CD0E0, 16 bytes long.
Data: < ¤/ö > 10 04 A4 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FF4A1CD450, 16 bytes long.
Data: <p ¤/ö > 70 04 A4 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FF4A1CD040, 16 bytes long.
Data: < À¢/ö > 18 C0 A2 2F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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