Task 38687506

Name test_555-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND3763_0
Workunit 31628893
Created 28 Oct 2026, 8:12:41 UTC
Sent 28 Oct 2026, 8:12:45 UTC
Report deadline 2 Nov 2026, 8:12:45 UTC
Received 28 Oct 2026, 8:57:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647500
Run time 22 min 38 sec
CPU time 16 min 48 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 763.13 MB
Peak swap size 11.53 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:36:27 (13296): wrapper (7.9.26016): starting
04:36:27 (13296): 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
04:36:28 (13296): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:36:28 (13296): 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
04:54:53 (13296): C:/Windows/system32/cmd.exe exited; CPU time 1008.265625
04:54:53 (13296): 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: 22126547 bytes.
Dumping objects ->
{3835525} normal block at 0x0000022B92CD2FC0, 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 0x0000022B92CD3340, 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 0x0000022B92CD32D0, 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 0x0000022B92CD3260, 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 0x0000022B92CD31F0, 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 0x0000022B949B7220, 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 0x0000022B92D386E0, 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 0x0000022B92CCE720, 8 bytes long.
 Data: <  &#201;&#146;+   > 00 00 C9 92 2B 02 00 00 
{3834686} normal block at 0x0000022B92D38E30, 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 0x0000022B92CCE310, 8 bytes long.
 Data: <&#192;&#134;&#156;&#148;+   > C0 86 9C 94 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022B92CC6A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022B92CC7BA0, 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 0x0000022B92CD3E10, 16 bytes long.
 Data: < L&#205;&#146;+           > 88 4C CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022B92CD37D0, 16 bytes long.
 Data: <`L&#205;&#146;+           > 60 4C CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022B92CCF770, 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 0x0000022B92CD43B0, 16 bytes long.
 Data: <8L&#205;&#146;+           > 38 4C CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022B92CD3DC0, 16 bytes long.
 Data: < L&#205;&#146;+           > 10 4C CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022B92CD3F00, 16 bytes long.
 Data: <&#232;K&#205;&#146;+           > E8 4B CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022B92CD3BE0, 16 bytes long.
 Data: <&#192;K&#205;&#146;+           > C0 4B CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022B92CD3490, 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 0x0000022B92CD3B40, 16 bytes long.
 Data: <(&#166;&#204;&#146;+           > 28 A6 CC 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022B92CCEFF0, 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 0x0000022B92CD35A0, 16 bytes long.
 Data: < &#166;&#204;&#146;+           > 00 A6 CC 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022B92CD4130, 16 bytes long.
 Data: <&#216;&#165;&#204;&#146;+           > D8 A5 CC 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022B92CD3960, 16 bytes long.
 Data: <&#176;&#165;&#204;&#146;+           > B0 A5 CC 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022B92CD3820, 16 bytes long.
 Data: < &#165;&#204;&#146;+           > 88 A5 CC 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022B92CD4450, 16 bytes long.
 Data: <`&#165;&#204;&#146;+           > 60 A5 CC 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022B92CD3B90, 16 bytes long.
 Data: <8&#165;&#204;&#146;+           > 38 A5 CC 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022B92CCF6B0, 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 0x0000022B92CD41D0, 16 bytes long.
 Data: < &#165;&#204;&#146;+           > 10 A5 CC 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022B92CCA510, 320 bytes long.
 Data: <&#208;A&#205;&#146;+   &#176;&#246;&#204;&#146;+   > D0 41 CD 92 2B 02 00 00 B0 F6 CC 92 2B 02 00 00 
{274} normal block at 0x0000022B92CD3640, 16 bytes long.
 Data: <&#160;K&#205;&#146;+           > A0 4B CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022B92CD3FF0, 16 bytes long.
 Data: <xK&#205;&#146;+           > 78 4B CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022B92CCFD10, 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 0x0000022B92CD3D20, 16 bytes long.
 Data: <PK&#205;&#146;+           > 50 4B CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022B92CCFC50, 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 0x0000022B92CD4310, 16 bytes long.
 Data: < J&#205;&#146;+           > 98 4A CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022B92CD4040, 16 bytes long.
 Data: <pJ&#205;&#146;+           > 70 4A CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022B92CD3CD0, 16 bytes long.
 Data: <HJ&#205;&#146;+           > 48 4A CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022B92CD3D70, 16 bytes long.
 Data: < J&#205;&#146;+           > 20 4A CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022B92CD44F0, 16 bytes long.
 Data: <&#248;I&#205;&#146;+           > F8 49 CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022B92CD3C30, 16 bytes long.
 Data: <&#208;I&#205;&#146;+           > D0 49 CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022B92CD4220, 16 bytes long.
 Data: <00&#205;&#146;+           > 30 30 CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022B92CD3030, 40 bytes long.
 Data: < B&#205;&#146;+    r&#155;&#148;+   > 20 42 CD 92 2B 02 00 00 20 72 9B 94 2B 02 00 00 
{260} normal block at 0x0000022B92CD3780, 16 bytes long.
 Data: <&#176;I&#205;&#146;+           > B0 49 CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022B92CD3C80, 16 bytes long.
 Data: < I&#205;&#146;+           > 88 49 CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022B92CCF410, 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 0x0000022B92CD4400, 16 bytes long.
 Data: <`I&#205;&#146;+           > 60 49 CD 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022B92CD4960, 992 bytes long.
 Data: < D&#205;&#146;+    &#244;&#204;&#146;+   > 00 44 CD 92 2B 02 00 00 10 F4 CC 92 2B 02 00 00 
{92} normal block at 0x0000022B92CCF650, 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 0x0000022B92CCE680, 16 bytes long.
 Data: < &#215;&#203;&#146;+           > 80 D7 CB 92 2B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022B92CBD780, 40 bytes long.
 Data: < &#230;&#204;&#146;+   P&#246;&#204;&#146;+   > 80 E6 CC 92 2B 02 00 00 50 F6 CC 92 2B 02 00 00 
{69} normal block at 0x0000022B92CCE130, 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 0x0000022B92CCE630, 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 0x0000022B92CCE450, 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 0x0000022B92CCE090, 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 0x0000022B92CCE6D0, 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 0x0000022B92CCEB80, 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 0x0000022B92CCEBD0, 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 0x0000022B92CCE1D0, 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 0x0000022B92CCE770, 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 0x0000022B92CCED60, 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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