Task 38617149
| Name | p38_2_A34_A33_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND4699_0 |
| Workunit | 31568871 |
| Created | 18 Apr 2026, 2:00:09 UTC |
| Sent | 18 Apr 2026, 2:00:17 UTC |
| Report deadline | 23 Apr 2026, 2:00:17 UTC |
| Received | 18 Apr 2026, 2:36:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 565480 |
| Run time | 31 min 44 sec |
| CPU time | 23 min 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,181.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 587.00 MB |
| Peak swap size | 2.08 GB |
| Peak disk usage | 3.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:06:01 (9000): wrapper (7.9.26016): starting
20:06:01 (9000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A33_0.pdb
QB_A34_A33_0.xml
QB_A34_A33.inpcrd
QB_A34_A33_input.yaml
QB_A34_A33.pdb
QB_A34_A33.prmtop
QB_A34_A33_sys.xml
run.bat
run.sh
20:06:05 (9000): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:06:05 (9000): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
20:34:43 (9000): C:/Windows/system32/cmd.exe exited; CPU time 1430.750000
20:34:43 (9000): app exit status: 0x16
20:34:43 (9000): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 17492693 bytes.
Dumping objects ->
{3835251} normal block at 0x00000195A0196890, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x00000195A01972A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x00000195A0196C10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x00000195A0196970, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x00000195A0196A50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835176} normal block at 0x00000195A013B9C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835165} normal block at 0x000001959E702100, 235 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) : {3835162} normal block at 0x000001959E6F6660, 8 bytes long.
Data: < gž• > 00 00 67 9E 95 01 00 00
{3834555} normal block at 0x000001959E702A80, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001959E6F6E80, 8 bytes long.
Data: < w  • > 00 77 19 A0 95 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001959E6FFF40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001959E6E5C30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001959E701700, 16 bytes long.
Data: < 5pž• > 88 35 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001959E701660, 16 bytes long.
Data: <`5pž• > 60 35 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001959E6FC940, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001959E7015C0, 16 bytes long.
Data: <85pž• > 38 35 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001959E7013E0, 16 bytes long.
Data: < 5pž• > 10 35 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001959E701340, 16 bytes long.
Data: <è4pž• > E8 34 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001959E7012F0, 16 bytes long.
Data: <À4pž• > C0 34 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001959E6FB5A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001959E701B10, 16 bytes long.
Data: <È[nž• > C8 5B 6E 9E 95 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001959E6FD360, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001959E7012A0, 16 bytes long.
Data: < [nž• > A0 5B 6E 9E 95 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001959E7016B0, 16 bytes long.
Data: <x[nž• > 78 5B 6E 9E 95 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001959E701CA0, 16 bytes long.
Data: <P[nž• > 50 5B 6E 9E 95 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001959E701570, 16 bytes long.
Data: <([nž• > 28 5B 6E 9E 95 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001959E700E90, 16 bytes long.
Data: < [nž• > 00 5B 6E 9E 95 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001959E701890, 16 bytes long.
Data: <ØZnž• > D8 5A 6E 9E 95 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001959E6FCA00, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{270} normal block at 0x000001959E701610, 16 bytes long.
Data: <°Znž• > B0 5A 6E 9E 95 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001959E6E5AB0, 320 bytes long.
Data: < pž• Êož• > 10 16 70 9E 95 01 00 00 00 CA 6F 9E 95 01 00 00
{268} normal block at 0x000001959E701840, 16 bytes long.
Data: < 4pž• > A0 34 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001959E701BB0, 16 bytes long.
Data: <x4pž• > 78 34 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001959E6FC5E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001959E701200, 16 bytes long.
Data: <P4pž• > 50 34 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001959E6FC700, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001959E701520, 16 bytes long.
Data: < 3pž• > 98 33 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001959E701430, 16 bytes long.
Data: <p3pž• > 70 33 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001959E701C50, 16 bytes long.
Data: <H3pž• > 48 33 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001959E701110, 16 bytes long.
Data: < 3pž• > 20 33 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001959E701D40, 16 bytes long.
Data: <ø2pž• > F8 32 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001959E7017F0, 16 bytes long.
Data: <Ð2pž• > D0 32 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001959E7010C0, 16 bytes long.
Data: <à³ož• > E0 B3 6F 9E 95 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001959E6FB3E0, 40 bytes long.
Data: <À pž• À¹  • > C0 10 70 9E 95 01 00 00 C0 B9 13 A0 95 01 00 00
{254} normal block at 0x000001959E7011B0, 16 bytes long.
Data: <°2pž• > B0 32 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001959E7014D0, 16 bytes long.
Data: < 2pž• > 88 32 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001959E6FC520, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001959E701390, 16 bytes long.
Data: <`2pž• > 60 32 70 9E 95 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001959E703260, 992 bytes long.
Data: < pž• Åož• > 90 13 70 9E 95 01 00 00 20 C5 6F 9E 95 01 00 00
{86} normal block at 0x000001959E6FC820, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001959E6F66B0, 16 bytes long.
Data: <@±ož• > 40 B1 6F 9E 95 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001959E6FB140, 40 bytes long.
Data: <°fož• Èož• > B0 66 6F 9E 95 01 00 00 20 C8 6F 9E 95 01 00 00
{63} normal block at 0x000001959E6F6FC0, 16 bytes long.
Data: < ê À÷ > 80 EA 99 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001959E6F6340, 16 bytes long.
Data: <@é À÷ > 40 E9 99 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001959E6F7060, 16 bytes long.
Data: <øW–À÷ > F8 57 96 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001959E6F6480, 16 bytes long.
Data: <ØW–À÷ > D8 57 96 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001959E6F7100, 16 bytes long.
Data: <P –À÷ > 50 04 96 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001959E6F6E30, 16 bytes long.
Data: <0 –À÷ > 30 04 96 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001959E6F71F0, 16 bytes long.
Data: <à –À÷ > E0 02 96 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001959E6F6DE0, 16 bytes long.
Data: < –À÷ > 10 04 96 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001959E6F6D90, 16 bytes long.
Data: <p –À÷ > 70 04 96 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001959E6F6F70, 16 bytes long.
Data: < À”À÷ > 18 C0 94 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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