Task 38656160

Name test_419-GPUGRID_TEST_ATM_40STEP_20261023-5-40-RND2787_0
Workunit 31599903
Created 24 Oct 2026, 10:21:53 UTC
Sent 24 Oct 2026, 10:21:59 UTC
Report deadline 29 Oct 2026, 10:21:59 UTC
Received 24 Oct 2026, 21:46:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652159
Run time 1 hours 55 min 9 sec
CPU time 1 hours 38 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 53,456.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.89 MB
Peak swap size 7.01 GB
Peak disk usage 4.19 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:51:28 (2876): wrapper (7.9.26016): starting
19:51:28 (2876): 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
19:51:35 (2876): Library/usr/bin/tar.exe exited; CPU time 0.031250
19:51:35 (2876): 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\19\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\19\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
21:43:36 (2876): C:/Windows/system32/cmd.exe exited; CPU time 5894.125000
21:43:36 (2876): 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: 120010035 bytes.
Dumping objects ->
{3835634} normal block at 0x000001A09CF27990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835623} normal block at 0x000001A09B2C5190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835612} normal block at 0x000001A09B2C54A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835601} normal block at 0x000001A09B2C5200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835590} normal block at 0x000001A09B2C4FD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835559} normal block at 0x000001A09CEDA7A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000001A09CEEEC80, 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) : {3835545} normal block at 0x000001A09B2BDF40, 8 bytes long.
 Data: <  $&#155;&#160;   > 00 00 24 9B A0 01 00 00 
{3834730} normal block at 0x000001A09CEEE910, 102 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 0x000001A09B2BE4E0, 8 bytes long.
 Data: < :&#243;&#156;&#160;   > 00 3A F3 9C A0 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A09B2C1590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A09B2B6FE0, 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 0x000001A09B2C63B0, 16 bytes long.
 Data: <&#200;n,&#155;&#160;           > C8 6E 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A09B2C5FF0, 16 bytes long.
 Data: <&#160;n,&#155;&#160;           > A0 6E 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A09B2C0140, 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 0x000001A09B2C5FA0, 16 bytes long.
 Data: <xn,&#155;&#160;           > 78 6E 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A09B2C6860, 16 bytes long.
 Data: <Pn,&#155;&#160;           > 50 6E 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A09B2C69F0, 16 bytes long.
 Data: <(n,&#155;&#160;           > 28 6E 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A09B2C6810, 16 bytes long.
 Data: < n,&#155;&#160;           > 00 6E 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A09B2C5430, 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 0x000001A09B2C5F50, 16 bytes long.
 Data: <&#216;&#148;+&#155;&#160;           > D8 94 2B 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A09B2BF8A0, 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 0x000001A09B2C6040, 16 bytes long.
 Data: <&#176;&#148;+&#155;&#160;           > B0 94 2B 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A09B2C5DC0, 16 bytes long.
 Data: < &#148;+&#155;&#160;           > 88 94 2B 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A09B2C6220, 16 bytes long.
 Data: <`&#148;+&#155;&#160;           > 60 94 2B 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A09B2C67C0, 16 bytes long.
 Data: <8&#148;+&#155;&#160;           > 38 94 2B 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A09B2C6360, 16 bytes long.
 Data: < &#148;+&#155;&#160;           > 10 94 2B 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A09B2C64F0, 16 bytes long.
 Data: <&#232;&#147;+&#155;&#160;           > E8 93 2B 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A09B2C0080, 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 0x000001A09B2C60E0, 16 bytes long.
 Data: <&#192;&#147;+&#155;&#160;           > C0 93 2B 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A09B2B93C0, 320 bytes long.
 Data: <&#224;`,&#155;&#160;     ,&#155;&#160;   > E0 60 2C 9B A0 01 00 00 80 00 2C 9B A0 01 00 00 
{274} normal block at 0x000001A09B2C5F00, 16 bytes long.
 Data: <&#224;m,&#155;&#160;           > E0 6D 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A09B2C6590, 16 bytes long.
 Data: <&#184;m,&#155;&#160;           > B8 6D 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A09B2BF540, 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 0x000001A09B2C6950, 16 bytes long.
 Data: < m,&#155;&#160;           > 90 6D 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A09B2BFB40, 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 0x000001A09B2C64A0, 16 bytes long.
 Data: <&#216;l,&#155;&#160;           > D8 6C 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A09B2C69A0, 16 bytes long.
 Data: <&#176;l,&#155;&#160;           > B0 6C 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A09B2C5BE0, 16 bytes long.
 Data: < l,&#155;&#160;           > 88 6C 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A09B2C6450, 16 bytes long.
 Data: <`l,&#155;&#160;           > 60 6C 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A09B2C6130, 16 bytes long.
 Data: <8l,&#155;&#160;           > 38 6C 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A09B2C5EB0, 16 bytes long.
 Data: < l,&#155;&#160;           > 10 6C 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A09B2C6720, 16 bytes long.
 Data: <pR,&#155;&#160;           > 70 52 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A09B2C5270, 40 bytes long.
 Data: < g,&#155;&#160;   &#160;&#167;&#237;&#156;&#160;   > 20 67 2C 9B A0 01 00 00 A0 A7 ED 9C A0 01 00 00 
{260} normal block at 0x000001A09B2C6B30, 16 bytes long.
 Data: <&#240;k,&#155;&#160;           > F0 6B 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A09B2C6770, 16 bytes long.
 Data: <&#200;k,&#155;&#160;           > C8 6B 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A09B2BF960, 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 0x000001A09B2C5E60, 16 bytes long.
 Data: <&#160;k,&#155;&#160;           > A0 6B 2C 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A09B2C6BA0, 992 bytes long.
 Data: <`^,&#155;&#160;   `&#249;+&#155;&#160;   > 60 5E 2C 9B A0 01 00 00 60 F9 2B 9B A0 01 00 00 
{92} normal block at 0x000001A09B2BFDE0, 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 0x000001A09B2BE2B0, 16 bytes long.
 Data: <P&#241;*&#155;&#160;           > 50 F1 2A 9B A0 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A09B2AF150, 40 bytes long.
 Data: <&#176;&#226;+&#155;&#160;   &#224;&#253;+&#155;&#160;   > B0 E2 2B 9B A0 01 00 00 E0 FD 2B 9B A0 01 00 00 
{69} normal block at 0x000001A09B2BDEA0, 16 bytes long.
 Data: < &#234;&#134;d&#246;           > 80 EA 86 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A09B2BD7C0, 16 bytes long.
 Data: <@&#233;&#134;d&#246;           > 40 E9 86 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A09B2BDBD0, 16 bytes long.
 Data: <&#248;W&#131;d&#246;           > F8 57 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A09B2BE170, 16 bytes long.
 Data: <&#216;W&#131;d&#246;           > D8 57 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A09B2BD770, 16 bytes long.
 Data: <P &#131;d&#246;           > 50 04 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A09B2BD720, 16 bytes long.
 Data: <0 &#131;d&#246;           > 30 04 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A09B2BE120, 16 bytes long.
 Data: <&#224; &#131;d&#246;           > E0 02 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A09B2BE440, 16 bytes long.
 Data: <  &#131;d&#246;           > 10 04 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A09B2BE530, 16 bytes long.
 Data: <p &#131;d&#246;           > 70 04 83 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A09B2BE580, 16 bytes long.
 Data: < &#192; d&#246;           > 18 C0 81 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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