Task 38581186
| Name | PFKFB3_A25_A05_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND1993_0 |
| Workunit | 31545712 |
| Created | 12 Dec 2025, 10:38:03 UTC |
| Sent | 12 Dec 2025, 10:38:06 UTC |
| Report deadline | 17 Dec 2025, 10:38:06 UTC |
| Received | 12 Dec 2025, 10:44:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645421 |
| Run time | 4 min 44 sec |
| CPU time | 3 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,392.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 673.93 MB |
| Peak swap size | 5.21 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:34:23 (21412): wrapper (7.9.26016): starting
02:34:23 (21412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A05_0.pdb
QB_A25_A05_0.xml
QB_A25_A05_equil.pdb
QB_A25_A05.inpcrd
QB_A25_A05_input.yaml
QB_A25_A05_mdlambda.pdb
QB_A25_A05_min.pdb
QB_A25_A05_npt.pdb
QB_A25_A05.pdb
QB_A25_A05.prmtop
QB_A25_A05_sys.xml
QB_A25_A05_therm.pdb
run.bat
run.sh
02:34:25 (21412): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:34:25 (21412): 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
02:37:50 (21412): C:/Windows/system32/cmd.exe exited; CPU time 186.937500
02:37:50 (21412): app exit status: 0x16
02:37:50 (21412): 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: 3310433 bytes.
Dumping objects ->
{3835197} normal block at 0x00000207F1D549E0, 48 bytes long.
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{3835186} normal block at 0x00000207F1D54900, 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 0x00000207F1D54890, 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 0x00000207F1D54CF0, 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 0x00000207F1D54820, 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 0x00000207F39974C0, 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 0x00000207F1D4DC90, 8 bytes long.
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{3833957} normal block at 0x00000207F1D4D8D0, 8 bytes long.
Data: <ÐÓÓñ > D0 D3 D3 F1 07 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000207F1D40B90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000207F1D422E0, 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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{292} normal block at 0x00000207F1D50F50, 32 bytes long.
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{290} normal block at 0x00000207F1D55A00, 16 bytes long.
Data: <0fÕñ > 30 66 D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
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Data: <àeÕñ > E0 65 D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000207F1D54E40, 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 0x00000207F1D56220, 16 bytes long.
Data: < Ôñ > 18 04 D4 F1 07 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000207F1D51130, 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 0x00000207F1D554B0, 16 bytes long.
Data: <ð Ôñ > F0 03 D4 F1 07 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000207F1D562C0, 16 bytes long.
Data: <È Ôñ > C8 03 D4 F1 07 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000207F1D561D0, 16 bytes long.
Data: <  Ôñ > A0 03 D4 F1 07 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000207F1D559B0, 16 bytes long.
Data: <x Ôñ > 78 03 D4 F1 07 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000207F1D56130, 16 bytes long.
Data: <P Ôñ > 50 03 D4 F1 07 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000207F1D55960, 16 bytes long.
Data: <( Ôñ > 28 03 D4 F1 07 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000207F1D50E90, 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 0x00000207F1D55910, 16 bytes long.
Data: < Ôñ > 00 03 D4 F1 07 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000207F1D40300, 320 bytes long.
Data: < YÕñ Õñ > 10 59 D5 F1 07 02 00 00 90 0E D5 F1 07 02 00 00
{274} normal block at 0x00000207F1D56090, 16 bytes long.
Data: <ÀeÕñ > C0 65 D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000207F1D56040, 16 bytes long.
Data: < eÕñ > 98 65 D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000207F1D50530, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000207F1D555F0, 16 bytes long.
Data: <peÕñ > 70 65 D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000207F1D51310, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000207F1D55FF0, 16 bytes long.
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{268} normal block at 0x00000207F1D55820, 16 bytes long.
Data: < dÕñ > 90 64 D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
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Data: <hdÕñ > 68 64 D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000207F1D558C0, 16 bytes long.
Data: <@dÕñ > 40 64 D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000207F1D55E60, 16 bytes long.
Data: < dÕñ > 18 64 D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000207F1D557D0, 16 bytes long.
Data: <ðcÕñ > F0 63 D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000207F1D55DC0, 16 bytes long.
Data: < KÕñ > A0 4B D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000207F1D54BA0, 40 bytes long.
Data: <À]Õñ Àt ó > C0 5D D5 F1 07 02 00 00 C0 74 99 F3 07 02 00 00
{260} normal block at 0x00000207F1D55F00, 16 bytes long.
Data: <ÐcÕñ > D0 63 D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000207F1D55EB0, 16 bytes long.
Data: <¨cÕñ > A8 63 D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000207F1D508F0, 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 0x00000207F1D55870, 16 bytes long.
Data: < cÕñ > 80 63 D5 F1 07 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000207F1D56380, 992 bytes long.
Data: <pXÕñ ð Õñ > 70 58 D5 F1 07 02 00 00 F0 08 D5 F1 07 02 00 00
{92} normal block at 0x00000207F1D510D0, 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 0x00000207F1D4DA60, 16 bytes long.
Data: <ÐÂÓñ > D0 C2 D3 F1 07 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000207F1D3C2D0, 40 bytes long.
Data: <`ÚÔñ Ð Õñ > 60 DA D4 F1 07 02 00 00 D0 10 D5 F1 07 02 00 00
{69} normal block at 0x00000207F1D4D7E0, 16 bytes long.
Data: < ê, ÷ > 80 EA 2C 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000207F1D4D470, 16 bytes long.
Data: <@é, ÷ > 40 E9 2C 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000207F1D4D5B0, 16 bytes long.
Data: <øW) ÷ > F8 57 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000207F1D4D240, 16 bytes long.
Data: <ØW) ÷ > D8 57 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000207F1D4D1A0, 16 bytes long.
Data: <P ) ÷ > 50 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000207F1D4D010, 16 bytes long.
Data: <0 ) ÷ > 30 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000207F1D4DC40, 16 bytes long.
Data: <à ) ÷ > E0 02 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000207F1D4DB00, 16 bytes long.
Data: < ) ÷ > 10 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000207F1D4DAB0, 16 bytes long.
Data: <p ) ÷ > 70 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000207F1D4CFC0, 16 bytes long.
Data: < À' ÷ > 18 C0 27 1D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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