Task 38581812
| Name | HIF2A_A41_A30_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND5726_0 |
| Workunit | 31546230 |
| Created | 12 Dec 2025, 15:37:23 UTC |
| Sent | 12 Dec 2025, 15:37:31 UTC |
| Report deadline | 17 Dec 2025, 15:37:31 UTC |
| Received | 12 Dec 2025, 15:41:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642092 |
| Run time | 2 min 19 sec |
| CPU time | 43 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,472.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 424.72 MB |
| Peak swap size | 6.38 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:38:55 (30376): wrapper (7.9.26016): starting
16:38:55 (30376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A30_0.pdb
QB_A41_A30_0.xml
QB_A41_A30_equil.pdb
QB_A41_A30.inpcrd
QB_A41_A30_input.yaml
QB_A41_A30_mdlambda.pdb
QB_A41_A30_min.pdb
QB_A41_A30_npt.pdb
QB_A41_A30.pdb
QB_A41_A30.prmtop
QB_A41_A30_sys.xml
QB_A41_A30_therm.pdb
run.bat
run.sh
16:38:57 (30376): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:38:57 (30376): 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
16:40:12 (30376): C:/Windows/system32/cmd.exe exited; CPU time 43.703125
16:40:12 (30376): app exit status: 0x16
16:40:12 (30376): 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: 1021687 bytes.
Dumping objects ->
{3835211} normal block at 0x000001B6FC55F1E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835200} normal block at 0x000001B6FC55EF40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x000001B6FC55F4F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835178} normal block at 0x000001B6FA6F6A20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835167} normal block at 0x000001B6FA6F68D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835136} normal block at 0x000001B6FC5A87D0, 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) : {3835123} normal block at 0x000001B6FA6F7250, 8 bytes long.
Data: < *ü¶ > 00 00 2A FC B6 01 00 00
{3833961} normal block at 0x000001B6FA6F7700, 8 bytes long.
Data: <PGcü¶ > 50 47 63 FC B6 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B6FA6E11A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B6FA6E2630, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001B6FA6F6FD0, 16 bytes long.
Data: <( oú¶ > 28 81 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B6FA6F75C0, 16 bytes long.
Data: < oú¶ > 00 81 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B6FA6F1A20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001B6FA6F6F80, 16 bytes long.
Data: <Ø oú¶ > D8 80 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B6FA6F7110, 16 bytes long.
Data: <° oú¶ > B0 80 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B6FA6F7A70, 16 bytes long.
Data: < oú¶ > 88 80 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B6FA6F6F30, 16 bytes long.
Data: <` oú¶ > 60 80 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B6FA6F6A90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001B6FA6F6EE0, 16 bytes long.
Data: <H nú¶ > 48 1A 6E FA B6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B6FA6F1240, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001B6FA6F7390, 16 bytes long.
Data: < nú¶ > 20 1A 6E FA B6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B6FA6F7980, 16 bytes long.
Data: <ø nú¶ > F8 19 6E FA B6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B6FA6F7610, 16 bytes long.
Data: <Ð nú¶ > D0 19 6E FA B6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B6FA6F6E90, 16 bytes long.
Data: <¨ nú¶ > A8 19 6E FA B6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B6FA6F7840, 16 bytes long.
Data: < nú¶ > 80 19 6E FA B6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B6FA6F7480, 16 bytes long.
Data: <X nú¶ > 58 19 6E FA B6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B6FA6F0EE0, 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 0x000001B6FA6F77A0, 16 bytes long.
Data: <0 nú¶ > 30 19 6E FA B6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B6FA6E1930, 320 bytes long.
Data: < woú¶ à oú¶ > A0 77 6F FA B6 01 00 00 E0 0E 6F FA B6 01 00 00
{276} normal block at 0x000001B6FA6F6E40, 16 bytes long.
Data: <@ oú¶ > 40 80 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B6FA6F6CB0, 16 bytes long.
Data: < oú¶ > 18 80 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B6FA6F12A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001B6FA6F7B10, 16 bytes long.
Data: <ð oú¶ > F0 7F 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B6FA6F19C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001B6FA6F6D00, 16 bytes long.
Data: <8 oú¶ > 38 7F 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B6FA6F6C60, 16 bytes long.
Data: < oú¶ > 10 7F 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B6FA6F73E0, 16 bytes long.
Data: <è~oú¶ > E8 7E 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B6FA6F7570, 16 bytes long.
Data: <À~oú¶ > C0 7E 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B6FA6F72F0, 16 bytes long.
Data: < ~oú¶ > 98 7E 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B6FA6F79D0, 16 bytes long.
Data: <p~oú¶ > 70 7E 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B6FA6F7AC0, 16 bytes long.
Data: <Àeoú¶ > C0 65 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B6FA6F65C0, 40 bytes long.
Data: <Àzoú¶ ЇZü¶ > C0 7A 6F FA B6 01 00 00 D0 87 5A FC B6 01 00 00
{262} normal block at 0x000001B6FA6F7890, 16 bytes long.
Data: <P~oú¶ > 50 7E 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B6FA6F6DF0, 16 bytes long.
Data: <(~oú¶ > 28 7E 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B6FA6F1D20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001B6FA6F7520, 16 bytes long.
Data: < ~oú¶ > 00 7E 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B6FA6F7E00, 992 bytes long.
Data: < uoú¶ oú¶ > 20 75 6F FA B6 01 00 00 20 1D 6F FA B6 01 00 00
{94} normal block at 0x000001B6FA6F1C00, 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 0x000001B6FA6ED4A0, 16 bytes long.
Data: < foú¶ > A0 66 6F FA B6 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001B6FA6F66A0, 40 bytes long.
Data: < Ônú¶ oú¶ > A0 D4 6E FA B6 01 00 00 00 1C 6F FA B6 01 00 00
{71} normal block at 0x000001B6FA6EE2B0, 16 bytes long.
Data: < êëæö > 80 EA EB E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B6FA6EE210, 16 bytes long.
Data: <@éëæö > 40 E9 EB E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B6FA6EE260, 16 bytes long.
Data: <øWèæö > F8 57 E8 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B6FA6EE080, 16 bytes long.
Data: <ØWèæö > D8 57 E8 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B6FA6EE030, 16 bytes long.
Data: <P èæö > 50 04 E8 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B6FA6EE170, 16 bytes long.
Data: <0 èæö > 30 04 E8 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B6FA6ED9F0, 16 bytes long.
Data: <à èæö > E0 02 E8 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B6FA6EDFE0, 16 bytes long.
Data: < èæö > 10 04 E8 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B6FA6EE0D0, 16 bytes long.
Data: <p èæö > 70 04 E8 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B6FA6EDF90, 16 bytes long.
Data: < Àææö > 18 C0 E6 E6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra