Task 38643235
| Name | shp2_A09_A08_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5706_3 |
| Workunit | 31589634 |
| Created | 7 May 2026, 11:25:48 UTC |
| Sent | 7 May 2026, 11:25:58 UTC |
| Report deadline | 12 May 2026, 11:25:58 UTC |
| Received | 7 May 2026, 12:23:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647196 |
| Run time | 45 min 19 sec |
| CPU time | 32 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,223.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 960.61 MB |
| Peak swap size | 7.04 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:41:03 (23880): wrapper (7.9.26016): starting
06:41:03 (23880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
06:41:06 (23880): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:41:06 (23880): 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
07:22:41 (23880): C:/Windows/system32/cmd.exe exited; CPU time 1939.218750
07:22:41 (23880): app exit status: 0x16
07:22:41 (23880): 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: 42870711 bytes.
Dumping objects ->
{3835413} normal block at 0x000001B56E2A36B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835402} normal block at 0x000001B56E2A3640, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835391} normal block at 0x000001B56E2A31E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835380} normal block at 0x000001B56E2A3560, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835369} normal block at 0x000001B56E2A34F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835338} normal block at 0x000001B56FF7BD80, 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) : {3835325} normal block at 0x000001B56E29EB20, 8 bytes long.
Data: < snµ > 00 00 73 6E B5 01 00 00
{3833941} normal block at 0x000001B56E29EEE0, 8 bytes long.
Data: <Pé7nµ > 50 E9 37 6E B5 01 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001B56E295280, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B56E295DB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x000001B56E2A4420, 16 bytes long.
Data: <hL*nµ > 68 4C 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B56E2A40B0, 16 bytes long.
Data: <@L*nµ > 40 4C 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B56E2A1D60, 32 bytes long.
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{283} normal block at 0x000001B56E2A41A0, 16 bytes long.
Data: < L*nµ > 18 4C 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B56E2A46F0, 16 bytes long.
Data: <ðK*nµ > F0 4B 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B56E2A3D40, 16 bytes long.
Data: <ÈK*nµ > C8 4B 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B56E2A3CF0, 16 bytes long.
Data: < K*nµ > A0 4B 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B56E2A3250, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x000001B56E2A3CA0, 16 bytes long.
Data: <¨”)nµ > A8 94 29 6E B5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B56E2A2C60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x000001B56E2A4600, 16 bytes long.
Data: < ”)nµ > 80 94 29 6E B5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B56E2A4510, 16 bytes long.
Data: <X”)nµ > 58 94 29 6E B5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B56E2A45B0, 16 bytes long.
Data: <0”)nµ > 30 94 29 6E B5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B56E2A48D0, 16 bytes long.
Data: < ”)nµ > 08 94 29 6E B5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B56E2A46A0, 16 bytes long.
Data: <à“)nµ > E0 93 29 6E B5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B56E2A3A70, 16 bytes long.
Data: <¸“)nµ > B8 93 29 6E B5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B56E2A22A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x000001B56E2A3ED0, 16 bytes long.
Data: < “)nµ > 90 93 29 6E B5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B56E299390, 320 bytes long.
Data: <Ð>*nµ  "*nµ > D0 3E 2A 6E B5 01 00 00 A0 22 2A 6E B5 01 00 00
{266} normal block at 0x000001B56E2A3AC0, 16 bytes long.
Data: < K*nµ > 80 4B 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B56E2A4060, 16 bytes long.
Data: <XK*nµ > 58 4B 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B56E2A2C00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x000001B56E2A4830, 16 bytes long.
Data: <0K*nµ > 30 4B 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B56E2A2BA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x000001B56E2A3C50, 16 bytes long.
Data: <xJ*nµ > 78 4A 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B56E2A47E0, 16 bytes long.
Data: <PJ*nµ > 50 4A 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B56E2A4790, 16 bytes long.
Data: <(J*nµ > 28 4A 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B56E2A3A20, 16 bytes long.
Data: < J*nµ > 00 4A 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B56E2A4150, 16 bytes long.
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{256} normal block at 0x000001B56E2A3C00, 16 bytes long.
Data: <°I*nµ > B0 49 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B56E2A4330, 16 bytes long.
Data: < 8*nµ > 00 38 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001B56E2A3800, 40 bytes long.
Data: <0C*nµ ½÷oµ > 30 43 2A 6E B5 01 00 00 80 BD F7 6F B5 01 00 00
{252} normal block at 0x000001B56E2A3B60, 16 bytes long.
Data: < I*nµ > 90 49 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001B56E2A3FC0, 16 bytes long.
Data: <hI*nµ > 68 49 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001B56E2A2960, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x000001B56E2A4100, 16 bytes long.
Data: <@I*nµ > 40 49 2A 6E B5 01 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000001B56E2A4940, 992 bytes long.
Data: < A*nµ `)*nµ > 00 41 2A 6E B5 01 00 00 60 29 2A 6E B5 01 00 00
{84} normal block at 0x000001B56E2A2840, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x000001B56E29EE90, 16 bytes long.
Data: <°Ã(nµ > B0 C3 28 6E B5 01 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001B56E28C3B0, 40 bytes long.
Data: < î)nµ @(*nµ > 90 EE 29 6E B5 01 00 00 40 28 2A 6E B5 01 00 00
{61} normal block at 0x000001B56E29EC60, 16 bytes long.
Data: < êö·÷ > 80 EA F6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B56E29F660, 16 bytes long.
Data: <@éö·÷ > 40 E9 F6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B56E29F160, 16 bytes long.
Data: <øWó·÷ > F8 57 F3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B56E29EA30, 16 bytes long.
Data: <ØWó·÷ > D8 57 F3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B56E29EA80, 16 bytes long.
Data: <P ó·÷ > 50 04 F3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001B56E29F480, 16 bytes long.
Data: <0 ó·÷ > 30 04 F3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001B56E29EB70, 16 bytes long.
Data: <à ó·÷ > E0 02 F3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001B56E29F3E0, 16 bytes long.
Data: < ó·÷ > 10 04 F3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001B56E29F610, 16 bytes long.
Data: <p ó·÷ > 70 04 F3 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000001B56E29E940, 16 bytes long.
Data: < Àñ·÷ > 18 C0 F1 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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