Task 38674273

Name test_839-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND2081_0
Workunit 31616318
Created 26 Oct 2026, 4:47:29 UTC
Sent 26 Oct 2026, 4:47:31 UTC
Report deadline 31 Oct 2026, 4:47:31 UTC
Received 26 Oct 2026, 7:15:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549940
Run time 48 min 5 sec
CPU time 46 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,073.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 640.75 MB
Peak swap size 5.26 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:28:34 (9640): wrapper (7.9.26016): starting
23:28:34 (9640): 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
23:28:37 (9640): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:28:37 (9640): 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 'E:\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 'E:\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
00:14:56 (9640): C:/Windows/system32/cmd.exe exited; CPU time 2801.593750
00:14:56 (9640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 32371237 bytes.
Dumping objects ->
{3835223} normal block at 0x000001B80E9812B0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001B80E9811D0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001B80E981160, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x000001B80E9814E0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001B80E9815C0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x000001B810503510, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x000001B81041E390, 160 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) : {3835134} normal block at 0x000001B80E976820, 8 bytes long.
 Data: <  &#145; &#184;   > 00 00 91 0E B8 01 00 00 
{3834539} normal block at 0x000001B81041E7F0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001B80E9772C0, 8 bytes long.
 Data: < "V &#184;   > 80 22 56 10 B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B80E97FFF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B80E965DB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001B80E9827E0, 16 bytes long.
 Data: < ;  &#184;           > 88 3B 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B80E981A70, 16 bytes long.
 Data: <`;  &#184;           > 60 3B 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B80E97D970, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001B80E982600, 16 bytes long.
 Data: <8;  &#184;           > 38 3B 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B80E982240, 16 bytes long.
 Data: < ;  &#184;           > 10 3B 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B80E9820B0, 16 bytes long.
 Data: <&#232;:  &#184;           > E8 3A 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B80E9818E0, 16 bytes long.
 Data: <&#192;:  &#184;           > C0 3A 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B80E981240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001B80E981C50, 16 bytes long.
 Data: <H]&#150; &#184;           > 48 5D 96 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B80E97D2B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001B80E981890, 16 bytes long.
 Data: < ]&#150; &#184;           > 20 5D 96 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B80E9819D0, 16 bytes long.
 Data: <&#248;\&#150; &#184;           > F8 5C 96 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B80E982060, 16 bytes long.
 Data: <&#208;\&#150; &#184;           > D0 5C 96 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B80E982330, 16 bytes long.
 Data: <&#168;\&#150; &#184;           > A8 5C 96 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B80E981C00, 16 bytes long.
 Data: < \&#150; &#184;           > 80 5C 96 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B80E9822E0, 16 bytes long.
 Data: <X\&#150; &#184;           > 58 5C 96 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B80E97D490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001B80E981FC0, 16 bytes long.
 Data: <0\&#150; &#184;           > 30 5C 96 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B80E965C30, 320 bytes long.
 Data: <&#192;   &#184;    &#212;&#151; &#184;   > C0 1F 98 0E B8 01 00 00 90 D4 97 0E B8 01 00 00 
{272} normal block at 0x000001B80E982380, 16 bytes long.
 Data: <&#160;:  &#184;           > A0 3A 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B80E981BB0, 16 bytes long.
 Data: <x:  &#184;           > 78 3A 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B80E97D1F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001B80E981B10, 16 bytes long.
 Data: <P:  &#184;           > 50 3A 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B80E97D910, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001B80E9821F0, 16 bytes long.
 Data: < 9  &#184;           > 98 39 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B80E981F20, 16 bytes long.
 Data: <p9  &#184;           > 70 39 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B80E981980, 16 bytes long.
 Data: <H9  &#184;           > 48 39 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B80E981D90, 16 bytes long.
 Data: < 9  &#184;           > 20 39 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B80E981E30, 16 bytes long.
 Data: <&#248;8  &#184;           > F8 38 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B80E981930, 16 bytes long.
 Data: <&#208;8  &#184;           > D0 38 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B80E9821A0, 16 bytes long.
 Data: <P   &#184;           > 50 15 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B80E981550, 40 bytes long.
 Data: <&#160;!  &#184;    5P &#184;   > A0 21 98 0E B8 01 00 00 10 35 50 10 B8 01 00 00 
{258} normal block at 0x000001B80E9826A0, 16 bytes long.
 Data: <&#176;8  &#184;           > B0 38 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B80E981D40, 16 bytes long.
 Data: < 8  &#184;           > 88 38 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B80E97CBF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001B80E982650, 16 bytes long.
 Data: <`8  &#184;           > 60 38 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B80E983860, 992 bytes long.
 Data: <P&  &#184;   &#240;&#203;&#151; &#184;   > 50 26 98 0E B8 01 00 00 F0 CB 97 0E B8 01 00 00 
{90} normal block at 0x000001B80E97CFB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001B80E977310, 16 bytes long.
 Data: <0   &#184;           > 30 16 98 0E B8 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B80E981630, 40 bytes long.
 Data: < s&#151; &#184;   &#176;&#207;&#151; &#184;   > 10 73 97 0E B8 01 00 00 B0 CF 97 0E B8 01 00 00 
{67} normal block at 0x000001B80E9767D0, 16 bytes long.
 Data: < &#234; P&#246;           > 80 EA 8D 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B80E9771D0, 16 bytes long.
 Data: <@&#233; P&#246;           > 40 E9 8D 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B80E9773B0, 16 bytes long.
 Data: <&#248;W&#138;P&#246;           > F8 57 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B80E976D20, 16 bytes long.
 Data: <&#216;W&#138;P&#246;           > D8 57 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B80E976780, 16 bytes long.
 Data: <P &#138;P&#246;           > 50 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B80E976B90, 16 bytes long.
 Data: <0 &#138;P&#246;           > 30 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B80E976F50, 16 bytes long.
 Data: <&#224; &#138;P&#246;           > E0 02 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B80E976960, 16 bytes long.
 Data: <  &#138;P&#246;           > 10 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B80E9766E0, 16 bytes long.
 Data: <p &#138;P&#246;           > 70 04 8A 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B80E976F00, 16 bytes long.
 Data: < &#192; P&#246;           > 18 C0 88 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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