Task 38670699

Name test_529-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND3681_0
Workunit 31612930
Created 25 Oct 2026, 18:19:22 UTC
Sent 25 Oct 2026, 18:19:25 UTC
Report deadline 30 Oct 2026, 18:19:25 UTC
Received 25 Oct 2026, 19:12:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648022
Run time 28 min 7 sec
CPU time 26 min 32 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 18,986.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 803.82 MB
Peak swap size 10.00 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:43:58 (18464): wrapper (7.9.26016): starting
20:43:58 (18464): 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
20:43:59 (18464): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:43:59 (18464): 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\0\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\0\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
21:11:30 (18464): C:/Windows/system32/cmd.exe exited; CPU time 1592.796875
21:11:30 (18464): 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: 46958361 bytes.
Dumping objects ->
{3835491} normal block at 0x0000015DAC41C900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000015DAC41D150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x0000015DAC41D070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835458} normal block at 0x0000015DAA774CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x0000015DAA774C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835416} normal block at 0x0000015DAC46B8A0, 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) : {3835403} normal block at 0x0000015DAA76E6E0, 8 bytes long.
 Data: <  &#207;&#170;]   > 00 00 CF AA 5D 01 00 00 
{3833963} normal block at 0x0000015DAA76EC80, 8 bytes long.
 Data: <&#224;&#223;G&#172;]   > E0 DF 47 AC 5D 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000015DAA761BB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000015DAA760270, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000015DAA776200, 16 bytes long.
 Data: <xgw&#170;]           > 78 67 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015DAA7759E0, 16 bytes long.
 Data: <Pgw&#170;]           > 50 67 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015DAA770C40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000015DAA7760C0, 16 bytes long.
 Data: <(gw&#170;]           > 28 67 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015DAA775990, 16 bytes long.
 Data: < gw&#170;]           > 00 67 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015DAA775940, 16 bytes long.
 Data: <&#216;fw&#170;]           > D8 66 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015DAA775BC0, 16 bytes long.
 Data: <&#176;fw&#170;]           > B0 66 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015DAA774B20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000015DAA775B20, 16 bytes long.
 Data: <&#168;&#158;v&#170;]           > A8 9E 76 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015DAA770A00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000015DAA776160, 16 bytes long.
 Data: < &#158;v&#170;]           > 80 9E 76 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015DAA775EE0, 16 bytes long.
 Data: <X&#158;v&#170;]           > 58 9E 76 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015DAA775D50, 16 bytes long.
 Data: <0&#158;v&#170;]           > 30 9E 76 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015DAA775AD0, 16 bytes long.
 Data: < &#158;v&#170;]           > 08 9E 76 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015DAA776390, 16 bytes long.
 Data: <&#224; v&#170;]           > E0 9D 76 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015DAA776070, 16 bytes long.
 Data: <&#184; v&#170;]           > B8 9D 76 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015DAA770280, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000015DAA775670, 16 bytes long.
 Data: <  v&#170;]           > 90 9D 76 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015DAA769D90, 320 bytes long.
 Data: <pVw&#170;]     w&#170;]   > 70 56 77 AA 5D 01 00 00 80 02 77 AA 5D 01 00 00 
{277} normal block at 0x0000015DAA775D00, 16 bytes long.
 Data: < fw&#170;]           > 90 66 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015DAA775760, 16 bytes long.
 Data: <hfw&#170;]           > 68 66 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015DAA7708E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000015DAA7758F0, 16 bytes long.
 Data: <@fw&#170;]           > 40 66 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015DAA7709A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000015DAA775FD0, 16 bytes long.
 Data: < ew&#170;]           > 88 65 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015DAA776110, 16 bytes long.
 Data: <`ew&#170;]           > 60 65 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015DAA776250, 16 bytes long.
 Data: <8ew&#170;]           > 38 65 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015DAA775E90, 16 bytes long.
 Data: < ew&#170;]           > 10 65 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015DAA775CB0, 16 bytes long.
 Data: <&#232;dw&#170;]           > E8 64 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015DAA775A80, 16 bytes long.
 Data: <&#192;dw&#170;]           > C0 64 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015DAA776020, 16 bytes long.
 Data: <&#176;Jw&#170;]           > B0 4A 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015DAA774AB0, 40 bytes long.
 Data: < `w&#170;]   &#160;&#184;F&#172;]   > 20 60 77 AA 5D 01 00 00 A0 B8 46 AC 5D 01 00 00 
{263} normal block at 0x0000015DAA775620, 16 bytes long.
 Data: <&#160;dw&#170;]           > A0 64 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015DAA775C60, 16 bytes long.
 Data: <xdw&#170;]           > 78 64 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015DAA7700A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000015DAA775F80, 16 bytes long.
 Data: <Pdw&#170;]           > 50 64 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015DAA776450, 992 bytes long.
 Data: < _w&#170;]   &#160; w&#170;]   > 80 5F 77 AA 5D 01 00 00 A0 00 77 AA 5D 01 00 00 
{95} normal block at 0x0000015DAA770AC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000015DAA76E410, 16 bytes long.
 Data: <&#192;Mw&#170;]           > C0 4D 77 AA 5D 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000015DAA774DC0, 40 bytes long.
 Data: < &#228;v&#170;]   &#192; w&#170;]   > 10 E4 76 AA 5D 01 00 00 C0 0A 77 AA 5D 01 00 00 
{72} normal block at 0x0000015DAA76E8C0, 16 bytes long.
 Data: < &#234;&#249;P&#246;           > 80 EA F9 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000015DAA76E4B0, 16 bytes long.
 Data: <@&#233;&#249;P&#246;           > 40 E9 F9 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015DAA76E2D0, 16 bytes long.
 Data: <&#248;W&#246;P&#246;           > F8 57 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015DAA76ED20, 16 bytes long.
 Data: <&#216;W&#246;P&#246;           > D8 57 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015DAA76EF00, 16 bytes long.
 Data: <P &#246;P&#246;           > 50 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015DAA76EEB0, 16 bytes long.
 Data: <0 &#246;P&#246;           > 30 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015DAA76E190, 16 bytes long.
 Data: <&#224; &#246;P&#246;           > E0 02 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015DAA76E1E0, 16 bytes long.
 Data: <  &#246;P&#246;           > 10 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015DAA76EA00, 16 bytes long.
 Data: <p &#246;P&#246;           > 70 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015DAA76E690, 16 bytes long.
 Data: < &#192;&#244;P&#246;           > 18 C0 F4 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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