Task 38686263

Name test_867-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND9846_0
Workunit 31627701
Created 28 Oct 2026, 1:37:49 UTC
Sent 28 Oct 2026, 1:37:56 UTC
Report deadline 2 Nov 2026, 1:37:56 UTC
Received 28 Oct 2026, 2:14:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 36 min 14 sec
CPU time 31 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,356.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.96 MB
Peak swap size 13.05 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:39:15 (9220): wrapper (7.9.26016): starting
18:39:15 (9220): 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
18:39:17 (9220): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:39:17 (9220): 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\2\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\2\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
19:14:19 (9220): C:/Windows/system32/cmd.exe exited; CPU time 1869.984375
19:14:19 (9220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 29300965 bytes.
Dumping objects ->
{3835318} normal block at 0x000002681C5849F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000002681C584C90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000002681C584A60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x000002681C5847C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000002681C584C20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x000002681E373940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002681E38E850, 102 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) : {3835229} normal block at 0x000002681C57EFE0, 8 bytes long.
 Data: <    h   > 00 00 14 1E 68 02 00 00 
{3834578} normal block at 0x000002681E38E2D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002681C57EE00, 8 bytes long.
 Data: <&#160;Q@ h   > A0 51 40 1E 68 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002681C580BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002681C56F250, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002681C585CC0, 16 bytes long.
 Data: <HfX h           > 48 66 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002681C585360, 16 bytes long.
 Data: < fX h           > 20 66 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002681C580240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002681C585590, 16 bytes long.
 Data: <&#248;eX h           > F8 65 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002681C585BD0, 16 bytes long.
 Data: <&#208;eX h           > D0 65 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002681C5860D0, 16 bytes long.
 Data: <&#168;eX h           > A8 65 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002681C585D60, 16 bytes long.
 Data: < eX h           > 80 65 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002681C584D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002681C5861C0, 16 bytes long.
 Data: <8 W h           > 38 03 57 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002681C5803C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002681C585B80, 16 bytes long.
 Data: <  W h           > 10 03 57 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002681C585C20, 16 bytes long.
 Data: <&#232; W h           > E8 02 57 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002681C585FE0, 16 bytes long.
 Data: <&#192; W h           > C0 02 57 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002681C5855E0, 16 bytes long.
 Data: <  W h           > 98 02 57 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002681C585540, 16 bytes long.
 Data: <p W h           > 70 02 57 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002681C5854F0, 16 bytes long.
 Data: <H W h           > 48 02 57 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002681C5805A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002681C585B30, 16 bytes long.
 Data: <  W h           > 20 02 57 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002681C570220, 320 bytes long.
 Data: <0[X h   &#160; X h   > 30 5B 58 1C 68 02 00 00 A0 05 58 1C 68 02 00 00 
{276} normal block at 0x000002681C5859F0, 16 bytes long.
 Data: <`eX h           > 60 65 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002681C585810, 16 bytes long.
 Data: <8eX h           > 38 65 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002681C580120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002681C586080, 16 bytes long.
 Data: < eX h           > 10 65 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002681C5806C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002681C585D10, 16 bytes long.
 Data: <XdX h           > 58 64 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002681C585C70, 16 bytes long.
 Data: <0dX h           > 30 64 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002681C585DB0, 16 bytes long.
 Data: < dX h           > 08 64 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002681C585AE0, 16 bytes long.
 Data: <&#224;cX h           > E0 63 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002681C586170, 16 bytes long.
 Data: <&#184;cX h           > B8 63 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002681C5854A0, 16 bytes long.
 Data: < cX h           > 90 63 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002681C585680, 16 bytes long.
 Data: < MX h           > 00 4D 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002681C584D00, 40 bytes long.
 Data: < VX h   @97 h   > 80 56 58 1C 68 02 00 00 40 39 37 1E 68 02 00 00 
{262} normal block at 0x000002681C5853B0, 16 bytes long.
 Data: <pcX h           > 70 63 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002681C585630, 16 bytes long.
 Data: <HcX h           > 48 63 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002681C5804E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002681C585450, 16 bytes long.
 Data: < cX h           > 20 63 58 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002681C586320, 992 bytes long.
 Data: <PTX h   &#224; X h   > 50 54 58 1C 68 02 00 00 E0 04 58 1C 68 02 00 00 
{94} normal block at 0x000002681C57FD60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002681C57F4E0, 16 bytes long.
 Data: < &#246;V h           > 80 F6 56 1C 68 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002681C56F680, 40 bytes long.
 Data: <&#224;&#244;W h   `&#253;W h   > E0 F4 57 1C 68 02 00 00 60 FD 57 1C 68 02 00 00 
{71} normal block at 0x000002681C57F490, 16 bytes long.
 Data: < &#234;&#235;&#207;&#247;           > 80 EA EB CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002681C57F440, 16 bytes long.
 Data: <@&#233;&#235;&#207;&#247;           > 40 E9 EB CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002681C57E9F0, 16 bytes long.
 Data: <&#248;W&#232;&#207;&#247;           > F8 57 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002681C57F3F0, 16 bytes long.
 Data: <&#216;W&#232;&#207;&#247;           > D8 57 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002681C57E8B0, 16 bytes long.
 Data: <P &#232;&#207;&#247;           > 50 04 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002681C57ED10, 16 bytes long.
 Data: <0 &#232;&#207;&#247;           > 30 04 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002681C57F300, 16 bytes long.
 Data: <&#224; &#232;&#207;&#247;           > E0 02 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002681C57F260, 16 bytes long.
 Data: <  &#232;&#207;&#247;           > 10 04 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002681C57F2B0, 16 bytes long.
 Data: <p &#232;&#207;&#247;           > 70 04 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002681C57EE50, 16 bytes long.
 Data: < &#192;&#230;&#207;&#247;           > 18 C0 E6 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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