Task 38619286
| Name | p38_2_A27_A18_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND4305_0 |
| Workunit | 31570666 |
| Created | 18 Apr 2026, 20:30:01 UTC |
| Sent | 18 Apr 2026, 20:30:02 UTC |
| Report deadline | 23 Apr 2026, 20:30:02 UTC |
| Received | 18 Apr 2026, 23:32:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647893 |
| Run time | 3 hours 0 min |
| CPU time | 2 hours 54 min 41 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,119.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 660.54 MB |
| Peak swap size | 11.37 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:31:13 (18804): wrapper (7.9.26016): starting
16:31:13 (18804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
16:31:14 (18804): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:31:14 (18804): 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
19:30:25 (18804): C:/Windows/system32/cmd.exe exited; CPU time 10481.843750
19:30:25 (18804): app exit status: 0x16
19:30:25 (18804): 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: 194893019 bytes.
Dumping objects ->
{3835245} normal block at 0x00000202933833E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x0000020293383B50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x0000020293382FF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835212} normal block at 0x00000202933835A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835201} normal block at 0x00000202915448A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835170} normal block at 0x00000202932F8280, 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) : {3835157} normal block at 0x000002029153D150, 8 bytes long.
Data: < Ÿ‘ > 00 00 9F 91 02 02 00 00
{3833959} normal block at 0x000002029153D510, 8 bytes long.
Data: < 85“ > 80 38 35 93 02 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020291530F60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020291531D90, 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 0x0000020291545C10, 16 bytes long.
Data: <(gT‘ > 28 67 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020291545E40, 16 bytes long.
Data: < gT‘ > 00 67 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020291540C70, 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 0x0000020291545DA0, 16 bytes long.
Data: <ØfT‘ > D8 66 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020291545D00, 16 bytes long.
Data: <°fT‘ > B0 66 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020291545990, 16 bytes long.
Data: < fT‘ > 88 66 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020291545BC0, 16 bytes long.
Data: <`fT‘ > 60 66 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000202915449F0, 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 0x0000020291545800, 16 bytes long.
Data: <8ÀR‘ > 38 C0 52 91 02 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020291540A90, 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 0x0000020291545940, 16 bytes long.
Data: < ÀR‘ > 10 C0 52 91 02 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000202915457B0, 16 bytes long.
Data: <è¿R‘ > E8 BF 52 91 02 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000202915460C0, 16 bytes long.
Data: <À¿R‘ > C0 BF 52 91 02 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020291545760, 16 bytes long.
Data: < ¿R‘ > 98 BF 52 91 02 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020291546070, 16 bytes long.
Data: <p¿R‘ > 70 BF 52 91 02 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000202915456C0, 16 bytes long.
Data: <H¿R‘ > 48 BF 52 91 02 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000202915415D0, 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 0x00000202915458F0, 16 bytes long.
Data: < ¿R‘ > 20 BF 52 91 02 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002029152BF20, 320 bytes long.
Data: <ðXT‘ Ð T‘ > F0 58 54 91 02 02 00 00 D0 15 54 91 02 02 00 00
{275} normal block at 0x0000020291545D50, 16 bytes long.
Data: <@fT‘ > 40 66 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020291545670, 16 bytes long.
Data: < fT‘ > 18 66 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020291541630, 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 0x0000020291545620, 16 bytes long.
Data: <ðeT‘ > F0 65 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020291540970, 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 0x00000202915455D0, 16 bytes long.
Data: <8eT‘ > 38 65 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020291545440, 16 bytes long.
Data: < eT‘ > 10 65 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020291545710, 16 bytes long.
Data: <èdT‘ > E8 64 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000202915462A0, 16 bytes long.
Data: <ÀdT‘ > C0 64 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020291545EE0, 16 bytes long.
Data: < dT‘ > 98 64 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020291545AD0, 16 bytes long.
Data: <pdT‘ > 70 64 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020291546110, 16 bytes long.
Data: <ÐJT‘ > D0 4A 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020291544AD0, 40 bytes long.
Data: < aT‘ ‚/“ > 10 61 54 91 02 02 00 00 80 82 2F 93 02 02 00 00
{261} normal block at 0x0000020291546340, 16 bytes long.
Data: <PdT‘ > 50 64 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020291545850, 16 bytes long.
Data: <(dT‘ > 28 64 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020291541450, 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 0x0000020291545580, 16 bytes long.
Data: < dT‘ > 00 64 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020291546400, 992 bytes long.
Data: < UT‘ P T‘ > 80 55 54 91 02 02 00 00 50 14 54 91 02 02 00 00
{93} normal block at 0x0000020291540AF0, 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 0x000002029153D420, 16 bytes long.
Data: <@KT‘ > 40 4B 54 91 02 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000020291544B40, 40 bytes long.
Data: < ÔS‘ ð T‘ > 20 D4 53 91 02 02 00 00 F0 0A 54 91 02 02 00 00
{70} normal block at 0x000002029153D290, 16 bytes long.
Data: < êœN÷ > 80 EA 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002029153CFC0, 16 bytes long.
Data: <@éœN÷ > 40 E9 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002029153D3D0, 16 bytes long.
Data: <øW N÷ > F8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002029153D380, 16 bytes long.
Data: <ØW N÷ > D8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002029153CF20, 16 bytes long.
Data: <P N÷ > 50 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002029153D7E0, 16 bytes long.
Data: <0 N÷ > 30 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002029153DAB0, 16 bytes long.
Data: <à N÷ > E0 02 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002029153D330, 16 bytes long.
Data: < N÷ > 10 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002029153D240, 16 bytes long.
Data: <p N÷ > 70 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002029153D470, 16 bytes long.
Data: < À—N÷ > 18 C0 97 4E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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