Task 38609017
| Name | p38_A32_A07_r0_3-QUICO_ATM_OpenFF_p38-0-6-RND9342_2 |
| Workunit | 31561667 |
| Created | 14 Apr 2026, 20:19:15 UTC |
| Sent | 14 Apr 2026, 20:19:28 UTC |
| Report deadline | 19 Apr 2026, 20:19:28 UTC |
| Received | 14 Apr 2026, 22:50:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 604231 |
| Run time | 1 hours 39 min 19 sec |
| CPU time | 1 hours 39 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,585.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 702.14 MB |
| Peak swap size | 13.16 GB |
| Peak disk usage | 3.01 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>
16:12:15 (10696): wrapper (7.9.26016): starting
16:12:15 (10696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A07_0.pdb
QB_A32_A07_0.xml
QB_A32_A07.inpcrd
QB_A32_A07_input.yaml
QB_A32_A07.pdb
QB_A32_A07.prmtop
QB_A32_A07_sys.xml
run.bat
run.sh
16:12:16 (10696): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:12:16 (10696): 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 'M:\BOINC\slots\30\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 'M:\BOINC\slots\30\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 "M:\BOINC\slots\30\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "M:\BOINC\slots\30\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "M:\BOINC\slots\30\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "M:\BOINC\slots\30\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "M:\BOINC\slots\30\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\30\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\30\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\30\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\30\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
17:49:25 (10696): C:/Windows/system32/cmd.exe exited; CPU time 5959.500000
17:49:25 (10696): app exit status: 0x16
17:49:25 (10696): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 99192621 bytes.
Dumping objects ->
{3835623} normal block at 0x000001F80CE751E0, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835612} normal block at 0x000001F80ED356D0, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835601} normal block at 0x000001F80ED36570, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835590} normal block at 0x000001F80ED36C30, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835579} normal block at 0x000001F80ED35C70, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835548} normal block at 0x000001F80CE74D10, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835537} normal block at 0x000001F80CEDA3E0, 140 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) : {3835534} normal block at 0x000001F80CE6D6F0, 8 bytes long.
Data: < > ø > 00 00 3E 0D F8 01 00 00
{3834734} normal block at 0x000001F80CEDA8C0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001F80CE6E050, 8 bytes long.
Data: <0E× ø > 30 45 D7 0E F8 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F80CE60A40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F80CE61E40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001F80CE75F70, 16 bytes long.
Data: <(kç ø > 28 6B E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F80CE759D0, 16 bytes long.
Data: < kç ø > 00 6B E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F80CE6F920, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001F80CE75F20, 16 bytes long.
Data: <Øjç ø > D8 6A E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F80CE75D40, 16 bytes long.
Data: <°jç ø > B0 6A E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F80CE75980, 16 bytes long.
Data: < jç ø > 88 6A E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F80CE75C00, 16 bytes long.
Data: <`jç ø > 60 6A E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F80CE74F40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001F80CE758E0, 16 bytes long.
Data: <(ôå ø > 28 F4 E5 0C F8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F80CE6F9E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001F80CE75840, 16 bytes long.
Data: < ôå ø > 00 F4 E5 0C F8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F80CE76100, 16 bytes long.
Data: <Øóå ø > D8 F3 E5 0C F8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F80CE75C50, 16 bytes long.
Data: <°óå ø > B0 F3 E5 0C F8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F80CE75ED0, 16 bytes long.
Data: < óå ø > 88 F3 E5 0C F8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F80CE75FC0, 16 bytes long.
Data: <`óå ø > 60 F3 E5 0C F8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F80CE76600, 16 bytes long.
Data: <8óå ø > 38 F3 E5 0C F8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F80CE6FC20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001F80CE760B0, 16 bytes long.
Data: < óå ø > 10 F3 E5 0C F8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F80CE5F310, 320 bytes long.
Data: <°`ç ø üæ ø > B0 60 E7 0C F8 01 00 00 20 FC E6 0C F8 01 00 00
{277} normal block at 0x000001F80CE76510, 16 bytes long.
Data: <@jç ø > 40 6A E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F80CE765B0, 16 bytes long.
Data: < jç ø > 18 6A E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F80CE6F860, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001F80CE75890, 16 bytes long.
Data: <ðiç ø > F0 69 E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F80CE6FBC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001F80CE75D90, 16 bytes long.
Data: <8iç ø > 38 69 E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F80CE761A0, 16 bytes long.
Data: < iç ø > 10 69 E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F80CE75CA0, 16 bytes long.
Data: <èhç ø > E8 68 E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F80CE76150, 16 bytes long.
Data: <Àhç ø > C0 68 E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F80CE75930, 16 bytes long.
Data: < hç ø > 98 68 E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F80CE76650, 16 bytes long.
Data: <phç ø > 70 68 E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F80CE76420, 16 bytes long.
Data: <ÐNç ø > D0 4E E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F80CE74ED0, 40 bytes long.
Data: < dç ø Mç ø > 20 64 E7 0C F8 01 00 00 10 4D E7 0C F8 01 00 00
{263} normal block at 0x000001F80CE763D0, 16 bytes long.
Data: <Phç ø > 50 68 E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F80CE75E30, 16 bytes long.
Data: <(hç ø > 28 68 E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F80CE70280, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001F80CE764C0, 16 bytes long.
Data: < hç ø > 00 68 E7 0C F8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F80CE76800, 992 bytes long.
Data: <Àdç ø ç ø > C0 64 E7 0C F8 01 00 00 80 02 E7 0C F8 01 00 00
{95} normal block at 0x000001F80CE6F620, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001F80CE6D600, 16 bytes long.
Data: <0ðå ø > 30 F0 E5 0C F8 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001F80CE5F030, 40 bytes long.
Data: < Öæ ø öæ ø > 00 D6 E6 0C F8 01 00 00 20 F6 E6 0C F8 01 00 00
{72} normal block at 0x000001F80CE6E230, 16 bytes long.
Data: < ê¸n÷ > 80 EA B8 6E F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F80CE6D380, 16 bytes long.
Data: <@é¸n÷ > 40 E9 B8 6E F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F80CE6D420, 16 bytes long.
Data: <øWµn÷ > F8 57 B5 6E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F80CE6DF10, 16 bytes long.
Data: <ØWµn÷ > D8 57 B5 6E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F80CE6D6A0, 16 bytes long.
Data: <P µn÷ > 50 04 B5 6E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F80CE6D880, 16 bytes long.
Data: <0 µn÷ > 30 04 B5 6E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F80CE6DE70, 16 bytes long.
Data: <à µn÷ > E0 02 B5 6E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F80CE6DC40, 16 bytes long.
Data: < µn÷ > 10 04 B5 6E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F80CE6DBF0, 16 bytes long.
Data: <p µn÷ > 70 04 B5 6E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F80CE6D510, 16 bytes long.
Data: < À³n÷ > 18 C0 B3 6E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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