Task 38659544

Name test_789-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND4366_0
Workunit 31603089
Created 24 Oct 2026, 13:29:25 UTC
Sent 24 Oct 2026, 13:38:33 UTC
Report deadline 29 Oct 2026, 13:38:33 UTC
Received 24 Oct 2026, 14:17:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641223
Run time 20 min 31 sec
CPU time 18 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,554.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.05 MB
Peak swap size 6.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
06:56:44 (47660): wrapper (7.9.26016): starting
06:56:44 (47660): 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
06:56:45 (47660): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:56:45 (47660): 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
07:17:05 (47660): C:/Windows/system32/cmd.exe exited; CPU time 1094.765625
07:17:05 (47660): 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: 36372251 bytes.
Dumping objects ->
{3836262} normal block at 0x00000261AA78C140, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836251} normal block at 0x00000261AA78C060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836240} normal block at 0x00000261AA78BDC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3836229} normal block at 0x00000261AA761DB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836218} normal block at 0x00000261AA7621A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3836187} normal block at 0x00000261AC3DAA90, 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) : {3836174} normal block at 0x00000261AA75FD80, 8 bytes long.
 Data: <  &#175;&#170;a   > 00 00 AF AA 61 02 00 00 
{3833971} normal block at 0x00000261AA7606E0, 8 bytes long.
 Data: <&#176;&#231;t&#170;a   > B0 E7 74 AA 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000261AA757AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000261AA758C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000261AA767CB0, 16 bytes long.
 Data: <&#248;&#132;v&#170;a           > F8 84 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000261AA767C60, 16 bytes long.
 Data: <&#208;&#132;v&#170;a           > D0 84 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000261AA762FE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000261AA767A30, 16 bytes long.
 Data: <&#168;&#132;v&#170;a           > A8 84 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000261AA767DF0, 16 bytes long.
 Data: < &#132;v&#170;a           > 80 84 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000261AA767760, 16 bytes long.
 Data: <X&#132;v&#170;a           > 58 84 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000261AA767990, 16 bytes long.
 Data: <0&#132;v&#170;a           > 30 84 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000261AA762210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000261AA7676C0, 16 bytes long.
 Data: <  u&#170;a           > 08 03 75 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000261AA763BE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000261AA767710, 16 bytes long.
 Data: <&#224; u&#170;a           > E0 02 75 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000261AA767BC0, 16 bytes long.
 Data: <&#184; u&#170;a           > B8 02 75 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000261AA7678F0, 16 bytes long.
 Data: <  u&#170;a           > 90 02 75 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000261AA767B70, 16 bytes long.
 Data: <h u&#170;a           > 68 02 75 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000261AA767670, 16 bytes long.
 Data: <@ u&#170;a           > 40 02 75 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000261AA7678A0, 16 bytes long.
 Data: <  u&#170;a           > 18 02 75 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000261AA762F80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000261AA767DA0, 16 bytes long.
 Data: <&#240; u&#170;a           > F0 01 75 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000261AA7501F0, 320 bytes long.
 Data: <&#160;}v&#170;a    /v&#170;a   > A0 7D 76 AA 61 02 00 00 80 2F 76 AA 61 02 00 00 
{281} normal block at 0x00000261AA767940, 16 bytes long.
 Data: < &#132;v&#170;a           > 10 84 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000261AA767850, 16 bytes long.
 Data: <&#232;&#131;v&#170;a           > E8 83 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000261AA762DA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000261AA768160, 16 bytes long.
 Data: <&#192;&#131;v&#170;a           > C0 83 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000261AA763340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000261AA767E90, 16 bytes long.
 Data: < &#131;v&#170;a           > 08 83 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000261AA767580, 16 bytes long.
 Data: <&#224;&#130;v&#170;a           > E0 82 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000261AA767A80, 16 bytes long.
 Data: <&#184;&#130;v&#170;a           > B8 82 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000261AA767620, 16 bytes long.
 Data: < &#130;v&#170;a           > 90 82 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000261AA7675D0, 16 bytes long.
 Data: <h&#130;v&#170;a           > 68 82 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000261AA767800, 16 bytes long.
 Data: <@&#130;v&#170;a           > 40 82 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000261AA768020, 16 bytes long.
 Data: <&#240; v&#170;a           > F0 1B 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000261AA761BF0, 40 bytes long.
 Data: <  v&#170;a    &#170;=&#172;a   > 20 80 76 AA 61 02 00 00 90 AA 3D AC 61 02 00 00 
{267} normal block at 0x00000261AA7677B0, 16 bytes long.
 Data: < &#130;v&#170;a           > 20 82 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000261AA7673A0, 16 bytes long.
 Data: <&#248; v&#170;a           > F8 81 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000261AA763580, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000261AA767FD0, 16 bytes long.
 Data: <&#208; v&#170;a           > D0 81 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000261AA7681D0, 992 bytes long.
 Data: <&#208; v&#170;a    5v&#170;a   > D0 7F 76 AA 61 02 00 00 80 35 76 AA 61 02 00 00 
{99} normal block at 0x00000261AA762D40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000261AA760050, 16 bytes long.
 Data: <  v&#170;a           > 20 1E 76 AA 61 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000261AA761E20, 40 bytes long.
 Data: <P v&#170;a   @-v&#170;a   > 50 00 76 AA 61 02 00 00 40 2D 76 AA 61 02 00 00 
{76} normal block at 0x00000261AA75FA60, 16 bytes long.
 Data: < &#234; &#228;&#246;           > 80 EA 08 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000261AA75FC90, 16 bytes long.
 Data: <@&#233; &#228;&#246;           > 40 E9 08 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000261AA760000, 16 bytes long.
 Data: <&#248;W &#228;&#246;           > F8 57 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000261AA75FC40, 16 bytes long.
 Data: <&#216;W &#228;&#246;           > D8 57 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000261AA7603C0, 16 bytes long.
 Data: <P  &#228;&#246;           > 50 04 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000261AA75FBF0, 16 bytes long.
 Data: <0  &#228;&#246;           > 30 04 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000261AA75FFB0, 16 bytes long.
 Data: <&#224;  &#228;&#246;           > E0 02 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000261AA75FF10, 16 bytes long.
 Data: <   &#228;&#246;           > 10 04 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000261AA75FEC0, 16 bytes long.
 Data: <p  &#228;&#246;           > 70 04 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000261AA760690, 16 bytes long.
 Data: < &#192; &#228;&#246;           > 18 C0 03 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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