Task 38614877

Name p38_A27_A15_r0_5-QUICO_ATM_OpenFF_p38-5-6-RND8549_0
Workunit 31567233
Created 17 Apr 2026, 13:46:45 UTC
Sent 17 Apr 2026, 13:58:39 UTC
Report deadline 22 Apr 2026, 13:58:39 UTC
Received 17 Apr 2026, 20:56:39 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 619020
Run time 4 hours 0 min 57 sec
CPU time 3 hours 54 min 46 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,051.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 608.18 MB
Peak swap size 6.70 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (87) - exit code 195 (0xc3)</message>
<stderr_txt>
16:05:28 (15300): wrapper (7.9.26016): starting
16:05:28 (15300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A15_0.pdb
QB_A27_A15_0.xml
QB_A27_A15.inpcrd
QB_A27_A15_input.yaml
QB_A27_A15.pdb
QB_A27_A15.prmtop
QB_A27_A15_sys.xml
run.bat
run.sh
16:05:32 (15300): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:05:32 (15300): 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 'H:\BOINC\slots\1\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 'H:\BOINC\slots\1\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) : {3835215} normal block at 0x0000013989EC8590, 8 bytes long.
 Data: <    9   > 00 00 E8 89 39 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001398BAEDEC0, 1080 bytes long.
 Data: <l<              > 6C 3C 00 00 CD CD CD CD 14 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000013989ED4830, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:01:06 (21580): wrapper (7.9.26016): starting
19:01:06 (21580): 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 "H:\BOINC\slots\1\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 "H:\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "H:\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "H:\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "H:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "H:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "H:\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "H:\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "H:\BOINC\slots\1\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
22:54:45 (21580): C:/Windows/system32/cmd.exe exited; CPU time 14084.156250
22:54:45 (21580): app exit status: 0x16
22:54:45 (21580): 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: 261861370 bytes.
Dumping objects ->
{3849987} normal block at 0x000001E12BA50920, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3849976} normal block at 0x000001E12BB98390, 32 bytes long.
 Data: <HOME=H:\BOINC\sl> 48 4F 4D 45 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3849965} normal block at 0x000001E12BB98510, 32 bytes long.
 Data: <TMP=H:\BOINC\slo> 54 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3849954} normal block at 0x000001E12BB983F0, 32 bytes long.
 Data: <TEMP=H:\BOINC\sl> 54 45 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3849943} normal block at 0x000001E12BB984B0, 32 bytes long.
 Data: <TMPDIR=H:\BOINC\> 54 4D 50 44 49 52 3D 48 3A 5C 42 4F 49 4E 43 5C 
{3849912} normal block at 0x000001E12BA50AE0, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3849901} normal block at 0x000001E129ED0370, 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) : {3849898} normal block at 0x000001E129E78340, 8 bytes long.
 Data: <  &#142;+&#225;   > 00 00 8E 2B E1 01 00 00 
{3849261} normal block at 0x000001E129ED06B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848650} normal block at 0x000001E129E782F0, 8 bytes long.
 Data: <p &#237;)&#225;   > 70 1A ED 29 E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E129E83410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E129E66CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001E129E84630, 16 bytes long.
 Data: <&#248;[&#232;)&#225;           > F8 5B E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E129E849F0, 16 bytes long.
 Data: <&#208;[&#232;)&#225;           > D0 5B E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E129E7DDE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001E129E84400, 16 bytes long.
 Data: <&#168;[&#232;)&#225;           > A8 5B E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E129E84CC0, 16 bytes long.
 Data: < [&#232;)&#225;           > 80 5B E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E129E84E00, 16 bytes long.
 Data: <X[&#232;)&#225;           > 58 5B E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E129E849A0, 16 bytes long.
 Data: <0[&#232;)&#225;           > 30 5B E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E129E7CD50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001E129E84950, 16 bytes long.
 Data: < &#254;&#231;)&#225;           > 18 FE E7 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E129E7D600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001E129E85260, 16 bytes long.
 Data: <&#240;&#253;&#231;)&#225;           > F0 FD E7 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E129E85120, 16 bytes long.
 Data: <&#200;&#253;&#231;)&#225;           > C8 FD E7 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E129E850D0, 16 bytes long.
 Data: <&#160;&#253;&#231;)&#225;           > A0 FD E7 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E129E844A0, 16 bytes long.
 Data: <x&#253;&#231;)&#225;           > 78 FD E7 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E129E85210, 16 bytes long.
 Data: <P&#253;&#231;)&#225;           > 50 FD E7 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E129E84900, 16 bytes long.
 Data: <(&#253;&#231;)&#225;           > 28 FD E7 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E129E7D8A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001E129E84860, 16 bytes long.
 Data: < &#253;&#231;)&#225;           > 00 FD E7 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E129E7FD00, 320 bytes long.
 Data: <`H&#232;)&#225;   &#160;&#216;&#231;)&#225;   > 60 48 E8 29 E1 01 00 00 A0 D8 E7 29 E1 01 00 00 
{279} normal block at 0x000001E129E84810, 16 bytes long.
 Data: < [&#232;)&#225;           > 10 5B E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E129E84FE0, 16 bytes long.
 Data: <&#232;Z&#232;)&#225;           > E8 5A E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E129E7E0E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001E129E84720, 16 bytes long.
 Data: <&#192;Z&#232;)&#225;           > C0 5A E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E129E7D900, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001E129E846D0, 16 bytes long.
 Data: < Z&#232;)&#225;           > 08 5A E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E129E84590, 16 bytes long.
 Data: <&#224;Y&#232;)&#225;           > E0 59 E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E129E845E0, 16 bytes long.
 Data: <&#184;Y&#232;)&#225;           > B8 59 E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E129E843B0, 16 bytes long.
 Data: < Y&#232;)&#225;           > 90 59 E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E129E84C70, 16 bytes long.
 Data: <hY&#232;)&#225;           > 68 59 E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E129E84680, 16 bytes long.
 Data: <@Y&#232;)&#225;           > 40 59 E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E129E851C0, 16 bytes long.
 Data: < &#211;&#231;)&#225;           > 00 D3 E7 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E129E7D300, 40 bytes long.
 Data: <&#192;Q&#232;)&#225;   &#224; &#165;+&#225;   > C0 51 E8 29 E1 01 00 00 E0 0A A5 2B E1 01 00 00 
{265} normal block at 0x000001E129E847C0, 16 bytes long.
 Data: < Y&#232;)&#225;           > 20 59 E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E129E84BD0, 16 bytes long.
 Data: <&#248;X&#232;)&#225;           > F8 58 E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E129E7D720, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001E129E84B80, 16 bytes long.
 Data: <&#208;X&#232;)&#225;           > D0 58 E8 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E129E858D0, 992 bytes long.
 Data: < K&#232;)&#225;    &#215;&#231;)&#225;   > 80 4B E8 29 E1 01 00 00 20 D7 E7 29 E1 01 00 00 
{97} normal block at 0x000001E129E7DEA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001E129E782A0, 16 bytes long.
 Data: <&#176;&#209;&#231;)&#225;           > B0 D1 E7 29 E1 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001E129E7D1B0, 40 bytes long.
 Data: <&#160;&#130;&#231;)&#225;   &#160;&#222;&#231;)&#225;   > A0 82 E7 29 E1 01 00 00 A0 DE E7 29 E1 01 00 00 
{74} normal block at 0x000001E129E789D0, 16 bytes long.
 Data: < &#234;&#194;k&#247;           > 80 EA C2 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E129E784D0, 16 bytes long.
 Data: <@&#233;&#194;k&#247;           > 40 E9 C2 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E129E78CA0, 16 bytes long.
 Data: <&#248;W&#191;k&#247;           > F8 57 BF 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E129E78B60, 16 bytes long.
 Data: <&#216;W&#191;k&#247;           > D8 57 BF 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E129E78B10, 16 bytes long.
 Data: <P &#191;k&#247;           > 50 04 BF 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E129E788E0, 16 bytes long.
 Data: <0 &#191;k&#247;           > 30 04 BF 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E129E78A70, 16 bytes long.
 Data: <&#224; &#191;k&#247;           > E0 02 BF 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E129E78520, 16 bytes long.
 Data: <  &#191;k&#247;           > 10 04 BF 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E129E785C0, 16 bytes long.
 Data: <p &#191;k&#247;           > 70 04 BF 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E129E78480, 16 bytes long.
 Data: < &#192;&#189;k&#247;           > 18 C0 BD 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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