Task 38675231

Name test_606-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND3887_0
Workunit 31617214
Created 26 Oct 2026, 7:40:56 UTC
Sent 26 Oct 2026, 7:41:00 UTC
Report deadline 31 Oct 2026, 7:41:00 UTC
Received 26 Oct 2026, 9:30:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644440
Run time 59 min 15 sec
CPU time 59 min 15 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 8,090.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.42 MB
Peak swap size 12.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:30:17 (68700): wrapper (7.9.26016): starting
04:30:17 (68700): 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
04:30:18 (68700): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:30:18 (68700): 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\32\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\32\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
05:30:03 (68700): C:/Windows/system32/cmd.exe exited; CPU time 3555.000000
05:30:03 (68700): 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: 101716077 bytes.
Dumping objects ->
{3835512} normal block at 0x000002BA337761F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x000002BA31A874D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x000002BA31A87380, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835479} normal block at 0x000002BA31A87150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000002BA31A87070, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835437} normal block at 0x000002BA336CFEF0, 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) : {3835424} normal block at 0x000002BA31A7FC70, 8 bytes long.
 Data: <  &#160;1&#186;   > 00 00 A0 31 BA 02 00 00 
{3833965} normal block at 0x000002BA31A80710, 8 bytes long.
 Data: <&#176;Pw3&#186;   > B0 50 77 33 BA 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002BA31A77960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002BA31A78930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002BA31A87BD0, 16 bytes long.
 Data: <&#232; &#168;1&#186;           > E8 1F A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002BA31A87B30, 16 bytes long.
 Data: <&#192; &#168;1&#186;           > C0 1F A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002BA31A82F40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002BA31A88440, 16 bytes long.
 Data: <  &#168;1&#186;           > 98 1F A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BA31A87D10, 16 bytes long.
 Data: <p &#168;1&#186;           > 70 1F A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BA31A87DB0, 16 bytes long.
 Data: <H &#168;1&#186;           > 48 1F A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BA31A88030, 16 bytes long.
 Data: <  &#168;1&#186;           > 20 1F A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BA31A87230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002BA31A87720, 16 bytes long.
 Data: <&#248;!&#168;1&#186;           > F8 21 A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BA31A83240, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002BA31A87EA0, 16 bytes long.
 Data: <&#208;!&#168;1&#186;           > D0 21 A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BA31A876D0, 16 bytes long.
 Data: <&#168;!&#168;1&#186;           > A8 21 A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BA31A875E0, 16 bytes long.
 Data: < !&#168;1&#186;           > 80 21 A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BA31A88120, 16 bytes long.
 Data: <X!&#168;1&#186;           > 58 21 A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BA31A87B80, 16 bytes long.
 Data: <0!&#168;1&#186;           > 30 21 A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BA31A883F0, 16 bytes long.
 Data: < !&#168;1&#186;           > 08 21 A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BA31A83660, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002BA31A88350, 16 bytes long.
 Data: <&#224; &#168;1&#186;           > E0 20 A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BA31A820E0, 320 bytes long.
 Data: <P&#131;&#168;1&#186;   `6&#168;1&#186;   > 50 83 A8 31 BA 02 00 00 60 36 A8 31 BA 02 00 00 
{278} normal block at 0x000002BA31A87A90, 16 bytes long.
 Data: <  &#168;1&#186;           > 00 1F A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BA31A883A0, 16 bytes long.
 Data: <&#216; &#168;1&#186;           > D8 1E A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BA31A835A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002BA31A87F40, 16 bytes long.
 Data: <&#176; &#168;1&#186;           > B0 1E A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BA31A82EE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002BA31A879F0, 16 bytes long.
 Data: <&#248; &#168;1&#186;           > F8 1D A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BA31A87630, 16 bytes long.
 Data: <&#208; &#168;1&#186;           > D0 1D A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BA31A87CC0, 16 bytes long.
 Data: <&#168; &#168;1&#186;           > A8 1D A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BA31A87AE0, 16 bytes long.
 Data: <  &#168;1&#186;           > 80 1D A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BA31A87D60, 16 bytes long.
 Data: <X &#168;1&#186;           > 58 1D A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BA31A87EF0, 16 bytes long.
 Data: <0 &#168;1&#186;           > 30 1D A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BA31A87A40, 16 bytes long.
 Data: <&#208;m&#168;1&#186;           > D0 6D A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BA31A86DD0, 40 bytes long.
 Data: <@z&#168;1&#186;   &#240;&#254;l3&#186;   > 40 7A A8 31 BA 02 00 00 F0 FE 6C 33 BA 02 00 00 
{264} normal block at 0x000002BA31A87680, 16 bytes long.
 Data: <  &#168;1&#186;           > 10 1D A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BA31A880D0, 16 bytes long.
 Data: <&#232; &#168;1&#186;           > E8 1C A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BA31A83720, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002BA31A88260, 16 bytes long.
 Data: <&#192; &#168;1&#186;           > C0 1C A8 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BA31A81CC0, 992 bytes long.
 Data: <`&#130;&#168;1&#186;    7&#168;1&#186;   > 60 82 A8 31 BA 02 00 00 20 37 A8 31 BA 02 00 00 
{96} normal block at 0x000002BA31A83900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002BA31A80800, 16 bytes long.
 Data: <&#176;&#208;&#166;1&#186;           > B0 D0 A6 31 BA 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002BA31A6D0B0, 40 bytes long.
 Data: <  &#168;1&#186;    9&#168;1&#186;   > 00 08 A8 31 BA 02 00 00 00 39 A8 31 BA 02 00 00 
{73} normal block at 0x000002BA31A80260, 16 bytes long.
 Data: < &#234;S&#134;&#246;           > 80 EA 53 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002BA31A806C0, 16 bytes long.
 Data: <@&#233;S&#134;&#246;           > 40 E9 53 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002BA31A80620, 16 bytes long.
 Data: <&#248;WP&#134;&#246;           > F8 57 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002BA31A7FF90, 16 bytes long.
 Data: <&#216;WP&#134;&#246;           > D8 57 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BA31A80080, 16 bytes long.
 Data: <P P&#134;&#246;           > 50 04 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BA31A80030, 16 bytes long.
 Data: <0 P&#134;&#246;           > 30 04 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BA31A80580, 16 bytes long.
 Data: <&#224; P&#134;&#246;           > E0 02 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BA31A800D0, 16 bytes long.
 Data: <  P&#134;&#246;           > 10 04 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BA31A7FE50, 16 bytes long.
 Data: <p P&#134;&#246;           > 70 04 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BA31A7FC20, 16 bytes long.
 Data: < &#192;N&#134;&#246;           > 18 C0 4E 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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