Task 38596934

Name BACE_A32_A03_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND1317_0
Workunit 31552869
Created 8 Apr 2026, 7:37:44 UTC
Sent 8 Apr 2026, 7:45:48 UTC
Report deadline 13 Apr 2026, 7:45:48 UTC
Received 9 Apr 2026, 6:57:00 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 630949
Run time 5 hours 31 min 46 sec
CPU time 5 hours 5 min 38 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 4,539.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 605.83 MB
Peak swap size 6.62 GB
Peak disk usage 4.38 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
09:48:05 (14652): wrapper (7.9.26016): starting
09:48:05 (14652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A03_0.pdb
QB_A32_A03_0.xml
QB_A32_A03.inpcrd
QB_A32_A03_input.yaml
QB_A32_A03.pdb
QB_A32_A03.prmtop
QB_A32_A03_sys.xml
run.bat
run.sh
09:48:07 (14652): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:48:07 (14652): 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\17\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\17\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835038} normal block at 0x000001C7A3F77760, 8 bytes long.
 Data: <        > 00 00 F0 A3 C7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001C7A5BB2F30, 1080 bytes long.
 Data: < 9      ,       > 1C 39 00 00 CD CD CD CD 2C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001C7A3F827E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:07:41 (1560): wrapper (7.9.26016): starting
08:07:41 (1560): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\17\tmp" existiert bereits.
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\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\17\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\17\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\17\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
08:55:20 (1560): C:/Windows/system32/cmd.exe exited; CPU time 2620.921875
08:55:20 (1560): app exit status: 0x16
08:55:20 (1560): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 34257632 bytes.
Dumping objects ->
{3849810} normal block at 0x0000017B91820BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849799} normal block at 0x0000017B91821560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849788} normal block at 0x0000017B91821090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849777} normal block at 0x0000017B91821410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849766} normal block at 0x0000017B91820D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849735} normal block at 0x0000017B918CD890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849724} normal block at 0x0000017B918C40F0, 85 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) : {3849721} normal block at 0x0000017B8FCE8C20, 8 bytes long.
 Data: <  &#202; {   > 00 00 CA 8F 7B 01 00 00 
{3849175} normal block at 0x0000017B918C3C90, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848636} normal block at 0x0000017B8FCE8860, 8 bytes long.
 Data: < z&#150;&#145;{   > 80 7A 96 91 7B 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000017B8FCF3260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017B8FCD5CB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000017B8FCF4F70, 16 bytes long.
 Data: < T&#207; {           > 98 54 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017B8FCF4ED0, 16 bytes long.
 Data: <pT&#207; {           > 70 54 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017B8FCEF5A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000017B8FCF4A70, 16 bytes long.
 Data: <HT&#207; {           > 48 54 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017B8FCF4520, 16 bytes long.
 Data: < T&#207; {           > 20 54 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017B8FCF4C50, 16 bytes long.
 Data: <&#248;S&#207; {           > F8 53 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017B8FCF4DE0, 16 bytes long.
 Data: <&#208;S&#207; {           > D0 53 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017B8FCED630, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000017B8FCF44D0, 16 bytes long.
 Data: < &#217;&#205; {           > 98 D9 CD 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017B8FCEEAC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000017B8FCF4200, 16 bytes long.
 Data: <p&#217;&#205; {           > 70 D9 CD 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017B8FCF50B0, 16 bytes long.
 Data: <H&#217;&#205; {           > 48 D9 CD 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017B8FCF5100, 16 bytes long.
 Data: < &#217;&#205; {           > 20 D9 CD 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017B8FCF4390, 16 bytes long.
 Data: <&#248;&#216;&#205; {           > F8 D8 CD 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017B8FCF4610, 16 bytes long.
 Data: <&#208;&#216;&#205; {           > D0 D8 CD 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017B8FCF4E80, 16 bytes long.
 Data: <&#168;&#216;&#205; {           > A8 D8 CD 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017B8FCEEE80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000017B8FCF42F0, 16 bytes long.
 Data: < &#216;&#205; {           > 80 D8 CD 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017B8FCDD880, 320 bytes long.
 Data: <&#240;B&#207; {    &#238;&#206; {   > F0 42 CF 8F 7B 01 00 00 80 EE CE 8F 7B 01 00 00 
{272} normal block at 0x0000017B8FCF46B0, 16 bytes long.
 Data: <&#176;S&#207; {           > B0 53 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017B8FCF4660, 16 bytes long.
 Data: < S&#207; {           > 88 53 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017B8FCEF360, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000017B8FCF4CF0, 16 bytes long.
 Data: <`S&#207; {           > 60 53 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017B8FCEED00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000017B8FCF4D90, 16 bytes long.
 Data: <&#168;R&#207; {           > A8 52 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017B8FCF4B60, 16 bytes long.
 Data: < R&#207; {           > 80 52 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017B8FCF4A20, 16 bytes long.
 Data: <XR&#207; {           > 58 52 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017B8FCF4480, 16 bytes long.
 Data: <0R&#207; {           > 30 52 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017B8FCF4930, 16 bytes long.
 Data: < R&#207; {           > 08 52 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017B8FCF4E30, 16 bytes long.
 Data: <&#224;Q&#207; {           > E0 51 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017B8FCF5060, 16 bytes long.
 Data: < &#211;&#206; {           > 90 D3 CE 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017B8FCED390, 40 bytes long.
 Data: <`P&#207; {    &#216;&#140;&#145;{   > 60 50 CF 8F 7B 01 00 00 90 D8 8C 91 7B 01 00 00 
{258} normal block at 0x0000017B8FCF41B0, 16 bytes long.
 Data: <&#192;Q&#207; {           > C0 51 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017B8FCF4B10, 16 bytes long.
 Data: < Q&#207; {           > 98 51 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017B8FCEF180, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000017B8FCF4AC0, 16 bytes long.
 Data: <pQ&#207; {           > 70 51 CF 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017B8FCF5170, 992 bytes long.
 Data: <&#192;J&#207; {    &#241;&#206; {   > C0 4A CF 8F 7B 01 00 00 80 F1 CE 8F 7B 01 00 00 
{90} normal block at 0x0000017B8FCEF0C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000017B8FCE86D0, 16 bytes long.
 Data: <`&#209;&#206; {           > 60 D1 CE 8F 7B 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000017B8FCED160, 40 bytes long.
 Data: <&#208;&#134;&#206; {   &#192;&#240;&#206; {   > D0 86 CE 8F 7B 01 00 00 C0 F0 CE 8F 7B 01 00 00 
{67} normal block at 0x0000017B8FCE90D0, 16 bytes long.
 Data: < &#234;&#184;4&#247;           > 80 EA B8 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017B8FCE91C0, 16 bytes long.
 Data: <@&#233;&#184;4&#247;           > 40 E9 B8 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017B8FCE8810, 16 bytes long.
 Data: <&#248;W&#181;4&#247;           > F8 57 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017B8FCE8360, 16 bytes long.
 Data: <&#216;W&#181;4&#247;           > D8 57 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017B8FCE8680, 16 bytes long.
 Data: <P &#181;4&#247;           > 50 04 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017B8FCE8630, 16 bytes long.
 Data: <0 &#181;4&#247;           > 30 04 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017B8FCE8FE0, 16 bytes long.
 Data: <&#224; &#181;4&#247;           > E0 02 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017B8FCE87C0, 16 bytes long.
 Data: <  &#181;4&#247;           > 10 04 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017B8FCE8F90, 16 bytes long.
 Data: <p &#181;4&#247;           > 70 04 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017B8FCE84F0, 16 bytes long.
 Data: < &#192;&#179;4&#247;           > 18 C0 B3 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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