Task 38608388
| Name | p38_A23_A28_r0_3-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND6651_1 |
| Workunit | 31561681 |
| Created | 14 Apr 2026, 15:52:20 UTC |
| Sent | 14 Apr 2026, 15:52:33 UTC |
| Report deadline | 19 Apr 2026, 15:52:33 UTC |
| Received | 14 Apr 2026, 17:11:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 602970 |
| Run time | 1 hours 16 min 38 sec |
| CPU time | 1 hours 16 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,534.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 622.48 MB |
| Peak swap size | 6.66 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
11:53:35 (48152): wrapper (7.9.26016): starting
11:53:35 (48152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
11:53:38 (48152): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:53:38 (48152): 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
13:09:01 (48152): C:/Windows/system32/cmd.exe exited; CPU time 4598.906250
13:09:01 (48152): app exit status: 0x16
13:09:01 (48152): 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: 72096171 bytes.
Dumping objects ->
{3835266} normal block at 0x000001DC606ACD10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835255} normal block at 0x000001DC606ACAE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835244} normal block at 0x000001DC606ACBC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835233} normal block at 0x000001DC606AC530, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x000001DC5EA1E440, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835191} normal block at 0x000001DC606F6D30, 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) : {3835178} normal block at 0x000001DC5EA16EE0, 8 bytes long.
Data: < H`Ü > 00 00 48 60 DC 01 00 00
{3833957} normal block at 0x000001DC5EA172A0, 8 bytes long.
Data: <@Ix`Ü > 40 49 78 60 DC 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DC5EA249C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: < F¢^Ü > 20 46 A2 5E DC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DC5EA1C490, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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{290} normal block at 0x000001DC5EA22350, 16 bytes long.
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{289} normal block at 0x000001DC5EA21DB0, 16 bytes long.
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{288} normal block at 0x000001DC5EA22A30, 16 bytes long.
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{287} normal block at 0x000001DC5EA1E590, 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 0x000001DC5EA21F40, 16 bytes long.
Data: <¸c ^Ü > B8 63 A0 5E DC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DC5EA1BF50, 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 0x000001DC5EA22530, 16 bytes long.
Data: < c ^Ü > 90 63 A0 5E DC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DC5EA21D60, 16 bytes long.
Data: <hc ^Ü > 68 63 A0 5E DC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DC5EA22710, 16 bytes long.
Data: <@c ^Ü > 40 63 A0 5E DC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DC5EA221C0, 16 bytes long.
Data: < c ^Ü > 18 63 A0 5E DC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DC5EA21F90, 16 bytes long.
Data: <ðb ^Ü > F0 62 A0 5E DC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DC5EA220D0, 16 bytes long.
Data: <Èb ^Ü > C8 62 A0 5E DC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DC5EA1C5B0, 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 0x000001DC5EA22620, 16 bytes long.
Data: < b ^Ü > A0 62 A0 5E DC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DC5EA062A0, 320 bytes long.
Data: < &¢^Ü °Å¡^Ü > 20 26 A2 5E DC 01 00 00 B0 C5 A1 5E DC 01 00 00
{274} normal block at 0x000001DC5EA21D10, 16 bytes long.
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{273} normal block at 0x000001DC5EA228A0, 16 bytes long.
Data: <8E¢^Ü > 38 45 A2 5E DC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DC5EA1BE90, 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 0x000001DC5EA22C10, 16 bytes long.
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{270} normal block at 0x000001DC5EA1C2B0, 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 0x000001DC5EA22030, 16 bytes long.
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{268} normal block at 0x000001DC5EA229E0, 16 bytes long.
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{267} normal block at 0x000001DC5EA22080, 16 bytes long.
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{266} normal block at 0x000001DC5EA222B0, 16 bytes long.
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{265} normal block at 0x000001DC5EA225D0, 16 bytes long.
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{264} normal block at 0x000001DC5EA22BC0, 16 bytes long.
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{262} normal block at 0x000001DC5EA21CC0, 16 bytes long.
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{261} normal block at 0x000001DC5EA1E130, 40 bytes long.
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{260} normal block at 0x000001DC5EA22120, 16 bytes long.
Data: <pC¢^Ü > 70 43 A2 5E DC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DC5EA21EA0, 16 bytes long.
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{258} normal block at 0x000001DC5EA1BE30, 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 0x000001DC5EA22580, 16 bytes long.
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{256} normal block at 0x000001DC5EA24320, 992 bytes long.
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{92} normal block at 0x000001DC5EA1C010, 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 0x000001DC5EA173E0, 16 bytes long.
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{90} normal block at 0x000001DC5EA1E750, 40 bytes long.
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{69} normal block at 0x000001DC5EA17CA0, 16 bytes long.
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{68} normal block at 0x000001DC5EA16DF0, 16 bytes long.
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{67} normal block at 0x000001DC5EA17A70, 16 bytes long.
Data: <øWM}÷ > F8 57 4D 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DC5EA17B10, 16 bytes long.
Data: <ØWM}÷ > D8 57 4D 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DC5EA17390, 16 bytes long.
Data: <P M}÷ > 50 04 4D 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DC5EA17A20, 16 bytes long.
Data: <0 M}÷ > 30 04 4D 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DC5EA172F0, 16 bytes long.
Data: <à M}÷ > E0 02 4D 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DC5EA16F30, 16 bytes long.
Data: < M}÷ > 10 04 4D 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DC5EA17250, 16 bytes long.
Data: <p M}÷ > 70 04 4D 7D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DC5EA17AC0, 16 bytes long.
Data: < ÀK}÷ > 18 C0 4B 7D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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