Task 38676582

Name test_770-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND7807_0
Workunit 31618485
Created 26 Oct 2026, 11:45:06 UTC
Sent 26 Oct 2026, 11:45:09 UTC
Report deadline 31 Oct 2026, 11:45:09 UTC
Received 26 Oct 2026, 12:25:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646261
Run time 19 min 16 sec
CPU time 18 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 39,048.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.17 MB
Peak swap size 13.03 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:05:49 (31816): wrapper (7.9.26016): starting
13:05:49 (31816): 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
13:05:50 (31816): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:05:50 (31816): 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\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 'C:\ProgramData\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.
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
13:24:42 (31816): C:/Windows/system32/cmd.exe exited; CPU time 1126.484375
13:24:42 (31816): 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: 24058897 bytes.
Dumping objects ->
{3835519} normal block at 0x000001F1C55536A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001F1C5553400, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x000001F1C5553010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835486} normal block at 0x000001F1C5552D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x000001F1C5553710, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835444} normal block at 0x000001F1C55FD690, 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) : {3835431} normal block at 0x000001F1C393E140, 8 bytes long.
 Data: <  &#246;&#195;&#241;   > 00 00 F6 C3 F1 01 00 00 
{3833967} normal block at 0x000001F1C393DC90, 8 bytes long.
 Data: <pGj&#197;&#241;   > 70 47 6A C5 F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F1C39415A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F1C3936960, 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 0x000001F1C39460A0, 16 bytes long.
 Data: <&#216;n&#148;&#195;&#241;           > D8 6E 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F1C3946000, 16 bytes long.
 Data: <&#176;n&#148;&#195;&#241;           > B0 6E 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F1C393F850, 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 0x000001F1C39462D0, 16 bytes long.
 Data: < n&#148;&#195;&#241;           > 88 6E 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F1C3946640, 16 bytes long.
 Data: <`n&#148;&#195;&#241;           > 60 6E 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F1C3945E20, 16 bytes long.
 Data: <8n&#148;&#195;&#241;           > 38 6E 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F1C3945FB0, 16 bytes long.
 Data: < n&#148;&#195;&#241;           > 10 6E 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F1C3944470, 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 0x000001F1C39469B0, 16 bytes long.
 Data: <&#248;&#243;&#146;&#195;&#241;           > F8 F3 92 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F1C3940390, 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 0x000001F1C39465F0, 16 bytes long.
 Data: <&#208;&#243;&#146;&#195;&#241;           > D0 F3 92 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F1C3945D80, 16 bytes long.
 Data: <&#168;&#243;&#146;&#195;&#241;           > A8 F3 92 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F1C3946230, 16 bytes long.
 Data: < &#243;&#146;&#195;&#241;           > 80 F3 92 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F1C3945CE0, 16 bytes long.
 Data: <X&#243;&#146;&#195;&#241;           > 58 F3 92 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F1C3946B40, 16 bytes long.
 Data: <0&#243;&#146;&#195;&#241;           > 30 F3 92 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F1C3946AF0, 16 bytes long.
 Data: < &#243;&#146;&#195;&#241;           > 08 F3 92 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F1C3940330, 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 0x000001F1C3946550, 16 bytes long.
 Data: <&#224;&#242;&#146;&#195;&#241;           > E0 F2 92 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F1C392F2E0, 320 bytes long.
 Data: <Pe&#148;&#195;&#241;   0 &#148;&#195;&#241;   > 50 65 94 C3 F1 01 00 00 30 03 94 C3 F1 01 00 00 
{279} normal block at 0x000001F1C3945C90, 16 bytes long.
 Data: <&#240;m&#148;&#195;&#241;           > F0 6D 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F1C3945DD0, 16 bytes long.
 Data: <&#200;m&#148;&#195;&#241;           > C8 6D 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F1C3940210, 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 0x000001F1C3946370, 16 bytes long.
 Data: <&#160;m&#148;&#195;&#241;           > A0 6D 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F1C39402D0, 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 0x000001F1C3946320, 16 bytes long.
 Data: <&#232;l&#148;&#195;&#241;           > E8 6C 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F1C39465A0, 16 bytes long.
 Data: <&#192;l&#148;&#195;&#241;           > C0 6C 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F1C3945C40, 16 bytes long.
 Data: < l&#148;&#195;&#241;           > 98 6C 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F1C39461E0, 16 bytes long.
 Data: <pl&#148;&#195;&#241;           > 70 6C 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F1C3946910, 16 bytes long.
 Data: <Hl&#148;&#195;&#241;           > 48 6C 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F1C3946820, 16 bytes long.
 Data: < l&#148;&#195;&#241;           > 20 6C 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F1C3945E70, 16 bytes long.
 Data: <0F&#148;&#195;&#241;           > 30 46 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F1C3944630, 40 bytes long.
 Data: <p^&#148;&#195;&#241;    &#214;_&#197;&#241;   > 70 5E 94 C3 F1 01 00 00 90 D6 5F C5 F1 01 00 00 
{265} normal block at 0x000001F1C3946050, 16 bytes long.
 Data: < l&#148;&#195;&#241;           > 00 6C 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F1C3946690, 16 bytes long.
 Data: <&#216;k&#148;&#195;&#241;           > D8 6B 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F1C393FCD0, 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 0x000001F1C3946460, 16 bytes long.
 Data: <&#176;k&#148;&#195;&#241;           > B0 6B 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F1C3946BB0, 992 bytes long.
 Data: <`d&#148;&#195;&#241;   &#208;&#252;&#147;&#195;&#241;   > 60 64 94 C3 F1 01 00 00 D0 FC 93 C3 F1 01 00 00 
{97} normal block at 0x000001F1C393F550, 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 0x000001F1C393E320, 16 bytes long.
 Data: <&#192;E&#148;&#195;&#241;           > C0 45 94 C3 F1 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F1C39445C0, 40 bytes long.
 Data: < &#227;&#147;&#195;&#241;   P&#245;&#147;&#195;&#241;   > 20 E3 93 C3 F1 01 00 00 50 F5 93 C3 F1 01 00 00 
{74} normal block at 0x000001F1C393DA60, 16 bytes long.
 Data: < &#234;T&#146;&#246;           > 80 EA 54 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F1C393D9C0, 16 bytes long.
 Data: <@&#233;T&#146;&#246;           > 40 E9 54 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F1C393D970, 16 bytes long.
 Data: <&#248;WQ&#146;&#246;           > F8 57 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F1C393E4B0, 16 bytes long.
 Data: <&#216;WQ&#146;&#246;           > D8 57 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F1C393DDD0, 16 bytes long.
 Data: <P Q&#146;&#246;           > 50 04 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F1C393E280, 16 bytes long.
 Data: <0 Q&#146;&#246;           > 30 04 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F1C393E1E0, 16 bytes long.
 Data: <&#224; Q&#146;&#246;           > E0 02 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F1C393DC40, 16 bytes long.
 Data: <  Q&#146;&#246;           > 10 04 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F1C393E050, 16 bytes long.
 Data: <p Q&#146;&#246;           > 70 04 51 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F1C393E370, 16 bytes long.
 Data: < &#192;O&#146;&#246;           > 18 C0 4F 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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