Task 38664285

Name test_631-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND0730_0
Workunit 31607452
Created 24 Oct 2026, 23:26:03 UTC
Sent 24 Oct 2026, 23:26:09 UTC
Report deadline 29 Oct 2026, 23:26:09 UTC
Received 25 Oct 2026, 1:37:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613000
Run time 1 hours 9 min 4 sec
CPU time 1 hours 2 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,094.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.44 MB
Peak swap size 2.17 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:09:06 (19724): wrapper (7.9.26016): starting
07:09:06 (19724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
07:09:23 (19724): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:09:23 (19724): 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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
08:36:20 (19724): C:/Windows/system32/cmd.exe exited; CPU time 3739.281250
08:36:20 (19724): called boinc_finish(0)
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: 107383383 bytes.
Dumping objects ->
{3835217} normal block at 0x000001EA717C15D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001EA717C08B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000001EA717C0840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835184} normal block at 0x000001EA717C0BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001EA717C0DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835142} normal block at 0x000001EA718B7560, 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) : {3835128} normal block at 0x000001EA6FD77AD0, 8 bytes long.
 Data: <  &#210;o&#234;   > 00 00 D2 6F EA 01 00 00 
{3833963} normal block at 0x000001EA6FD77A30, 8 bytes long.
 Data: <&#192;F&#145;q&#234;   > C0 46 91 71 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001EA6FD83A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EA6FD66A50, 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 0x000001EA6FD84A20, 16 bytes long.
 Data: <8m&#216;o&#234;           > 38 6D D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EA6FD849D0, 16 bytes long.
 Data: < m&#216;o&#234;           > 10 6D D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EA6FD7C120, 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 0x000001EA6FD851F0, 16 bytes long.
 Data: <&#232;l&#216;o&#234;           > E8 6C D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EA6FD84980, 16 bytes long.
 Data: <&#192;l&#216;o&#234;           > C0 6C D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EA6FD84930, 16 bytes long.
 Data: < l&#216;o&#234;           > 98 6C D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EA6FD85420, 16 bytes long.
 Data: <pl&#216;o&#234;           > 70 6C D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EA6FD7D100, 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 0x000001EA6FD85240, 16 bytes long.
 Data: <&#232;i&#214;o&#234;           > E8 69 D6 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EA6FD7C180, 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 0x000001EA6FD848E0, 16 bytes long.
 Data: <&#192;i&#214;o&#234;           > C0 69 D6 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EA6FD84890, 16 bytes long.
 Data: < i&#214;o&#234;           > 98 69 D6 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EA6FD85740, 16 bytes long.
 Data: <pi&#214;o&#234;           > 70 69 D6 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EA6FD84D40, 16 bytes long.
 Data: <Hi&#214;o&#234;           > 48 69 D6 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EA6FD84C50, 16 bytes long.
 Data: < i&#214;o&#234;           > 20 69 D6 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EA6FD851A0, 16 bytes long.
 Data: <&#248;h&#214;o&#234;           > F8 68 D6 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EA6FD7CD20, 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 0x000001EA6FD84D90, 16 bytes long.
 Data: <&#208;h&#214;o&#234;           > D0 68 D6 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EA6FD668D0, 320 bytes long.
 Data: < M&#216;o&#234;    &#205;&#215;o&#234;   > 90 4D D8 6F EA 01 00 00 20 CD D7 6F EA 01 00 00 
{277} normal block at 0x000001EA6FD85060, 16 bytes long.
 Data: <Pl&#216;o&#234;           > 50 6C D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EA6FD84CA0, 16 bytes long.
 Data: <(l&#216;o&#234;           > 28 6C D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EA6FD7C000, 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 0x000001EA6FD84FC0, 16 bytes long.
 Data: < l&#216;o&#234;           > 00 6C D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EA6FD7CAE0, 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 0x000001EA6FD84B10, 16 bytes long.
 Data: <Hk&#216;o&#234;           > 48 6B D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EA6FD856F0, 16 bytes long.
 Data: < k&#216;o&#234;           > 20 6B D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EA6FD85150, 16 bytes long.
 Data: <&#248;j&#216;o&#234;           > F8 6A D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EA6FD856A0, 16 bytes long.
 Data: <&#208;j&#216;o&#234;           > D0 6A D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EA6FD85510, 16 bytes long.
 Data: <&#168;j&#216;o&#234;           > A8 6A D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EA6FD84ED0, 16 bytes long.
 Data: < j&#216;o&#234;           > 80 6A D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EA6FD85600, 16 bytes long.
 Data: <@&#214;&#215;o&#234;           > 40 D6 D7 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EA6FD7D640, 40 bytes long.
 Data: < V&#216;o&#234;   `u&#139;q&#234;   > 00 56 D8 6F EA 01 00 00 60 75 8B 71 EA 01 00 00 
{263} normal block at 0x000001EA6FD84E30, 16 bytes long.
 Data: <`j&#216;o&#234;           > 60 6A D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EA6FD85470, 16 bytes long.
 Data: <8j&#216;o&#234;           > 38 6A D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EA6FD7CE40, 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 0x000001EA6FD853D0, 16 bytes long.
 Data: < j&#216;o&#234;           > 10 6A D8 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EA6FD86A10, 992 bytes long.
 Data: <&#208;S&#216;o&#234;   @&#206;&#215;o&#234;   > D0 53 D8 6F EA 01 00 00 40 CE D7 6F EA 01 00 00 
{95} normal block at 0x000001EA6FD7C300, 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 0x000001EA6FD772B0, 16 bytes long.
 Data: <&#176;&#214;&#215;o&#234;           > B0 D6 D7 6F EA 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001EA6FD7D6B0, 40 bytes long.
 Data: <&#176;r&#215;o&#234;    &#195;&#215;o&#234;   > B0 72 D7 6F EA 01 00 00 00 C3 D7 6F EA 01 00 00 
{72} normal block at 0x000001EA6FD77440, 16 bytes long.
 Data: < &#234;6&#131;&#246;           > 80 EA 36 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EA6FD77940, 16 bytes long.
 Data: <@&#233;6&#131;&#246;           > 40 E9 36 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EA6FD780C0, 16 bytes long.
 Data: <&#248;W3&#131;&#246;           > F8 57 33 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EA6FD77DA0, 16 bytes long.
 Data: <&#216;W3&#131;&#246;           > D8 57 33 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EA6FD775D0, 16 bytes long.
 Data: <P 3&#131;&#246;           > 50 04 33 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EA6FD78070, 16 bytes long.
 Data: <0 3&#131;&#246;           > 30 04 33 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EA6FD778F0, 16 bytes long.
 Data: <&#224; 3&#131;&#246;           > E0 02 33 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EA6FD78160, 16 bytes long.
 Data: <  3&#131;&#246;           > 10 04 33 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EA6FD78020, 16 bytes long.
 Data: <p 3&#131;&#246;           > 70 04 33 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EA6FD77A80, 16 bytes long.
 Data: < &#192;1&#131;&#246;           > 18 C0 31 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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