Task 38688810

Name test_27-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND4389_0
Workunit 31630120
Created 28 Oct 2026, 16:17:36 UTC
Sent 28 Oct 2026, 16:17:41 UTC
Report deadline 2 Nov 2026, 16:17:41 UTC
Received 28 Oct 2026, 17:27:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647500
Run time 21 min 43 sec
CPU time 16 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.97 MB
Peak swap size 11.52 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:08:36 (27180): wrapper (7.9.26016): starting
13:08:36 (27180): 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
13:08:37 (27180): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:08:37 (27180): 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\13\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\13\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
13:25:53 (27180): C:/Windows/system32/cmd.exe exited; CPU time 962.687500
13:25:53 (27180): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 20654237 bytes.
Dumping objects ->
{3835525} normal block at 0x0000023E536D3140, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x0000023E536D30D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000023E536D3060, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835492} normal block at 0x0000023E536D3290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000023E536D2FF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835450} normal block at 0x0000023E55487B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x0000023E554E2E80, 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) : {3835436} normal block at 0x0000023E536CEA00, 8 bytes long.
 Data: <  &#212;S>   > 00 00 D4 53 3E 02 00 00 
{3834686} normal block at 0x0000023E554E2DB0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000023E536CE8C0, 8 bytes long.
 Data: <`&#227;9U>   > 60 E3 39 55 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023E536C6120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023E536C77C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000023E536D3A60, 16 bytes long.
 Data: <xNmS>           > 78 4E 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023E536D4370, 16 bytes long.
 Data: <PNmS>           > 50 4E 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023E536CF840, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000023E536D4500, 16 bytes long.
 Data: <(NmS>           > 28 4E 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023E536D3FB0, 16 bytes long.
 Data: < NmS>           > 00 4E 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E536D44B0, 16 bytes long.
 Data: <&#216;MmS>           > D8 4D 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023E536D3F10, 16 bytes long.
 Data: <&#176;MmS>           > B0 4D 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023E536D35A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000023E536D3E20, 16 bytes long.
 Data: <x&#249;kS>           > 78 F9 6B 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023E536CFA20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000023E536D45A0, 16 bytes long.
 Data: <P&#249;kS>           > 50 F9 6B 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023E536D3AB0, 16 bytes long.
 Data: <(&#249;kS>           > 28 F9 6B 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E536D3790, 16 bytes long.
 Data: < &#249;kS>           > 00 F9 6B 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023E536D4320, 16 bytes long.
 Data: <&#216;&#248;kS>           > D8 F8 6B 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023E536D4050, 16 bytes long.
 Data: <&#176;&#248;kS>           > B0 F8 6B 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023E536D3830, 16 bytes long.
 Data: < &#248;kS>           > 88 F8 6B 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E536CFCC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000023E536D4000, 16 bytes long.
 Data: <`&#248;kS>           > 60 F8 6B 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023E536BF860, 320 bytes long.
 Data: < @mS>   &#192;&#252;lS>   > 00 40 6D 53 3E 02 00 00 C0 FC 6C 53 3E 02 00 00 
{274} normal block at 0x0000023E536D40A0, 16 bytes long.
 Data: < MmS>           > 90 4D 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023E536D42D0, 16 bytes long.
 Data: <hMmS>           > 68 4D 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023E536CF6C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000023E536D3BF0, 16 bytes long.
 Data: <@MmS>           > 40 4D 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023E536CF060, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000023E536D4280, 16 bytes long.
 Data: < LmS>           > 88 4C 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023E536D4640, 16 bytes long.
 Data: <`LmS>           > 60 4C 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E536D4230, 16 bytes long.
 Data: <8LmS>           > 38 4C 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E536D41E0, 16 bytes long.
 Data: < LmS>           > 10 4C 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023E536D3F60, 16 bytes long.
 Data: <&#232;KmS>           > E8 4B 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023E536D3A10, 16 bytes long.
 Data: <&#192;KmS>           > C0 4B 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023E536D39C0, 16 bytes long.
 Data: <&#224;3mS>           > E0 33 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023E536D33E0, 40 bytes long.
 Data: <&#192;9mS>    {HU>   > C0 39 6D 53 3E 02 00 00 00 7B 48 55 3E 02 00 00 
{260} normal block at 0x0000023E536D4140, 16 bytes long.
 Data: <&#160;KmS>           > A0 4B 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023E536D3920, 16 bytes long.
 Data: <xKmS>           > 78 4B 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023E536CF2A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000023E536D3DD0, 16 bytes long.
 Data: <PKmS>           > 50 4B 6D 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023E536D4B50, 992 bytes long.
 Data: <&#208;=mS>   &#160;&#242;lS>   > D0 3D 6D 53 3E 02 00 00 A0 F2 6C 53 3E 02 00 00 
{92} normal block at 0x0000023E536CF360, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000023E536CE0F0, 16 bytes long.
 Data: < &#221;kS>           > 20 DD 6B 53 3E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023E536BDD20, 40 bytes long.
 Data: <&#240;&#224;lS>   `&#243;lS>   > F0 E0 6C 53 3E 02 00 00 60 F3 6C 53 3E 02 00 00 
{69} normal block at 0x0000023E536CEFA0, 16 bytes long.
 Data: < &#234;&#195;&#150;&#246;           > 80 EA C3 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023E536CEF50, 16 bytes long.
 Data: <@&#233;&#195;&#150;&#246;           > 40 E9 C3 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023E536CE320, 16 bytes long.
 Data: <&#248;W&#192;&#150;&#246;           > F8 57 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023E536CEAF0, 16 bytes long.
 Data: <&#216;W&#192;&#150;&#246;           > D8 57 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023E536CE820, 16 bytes long.
 Data: <P &#192;&#150;&#246;           > 50 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023E536CEDC0, 16 bytes long.
 Data: <0 &#192;&#150;&#246;           > 30 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023E536CE870, 16 bytes long.
 Data: <&#224; &#192;&#150;&#246;           > E0 02 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023E536CED70, 16 bytes long.
 Data: <  &#192;&#150;&#246;           > 10 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023E536CE7D0, 16 bytes long.
 Data: <p &#192;&#150;&#246;           > 70 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023E536CEF00, 16 bytes long.
 Data: < &#192;&#190;&#150;&#246;           > 18 C0 BE 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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