Task 38660164

Name test_1960-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4955_0
Workunit 31603692
Created 24 Oct 2026, 13:47:58 UTC
Sent 24 Oct 2026, 17:20:13 UTC
Report deadline 29 Oct 2026, 17:20:13 UTC
Received 24 Oct 2026, 23:09:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647178
Run time 21 min 35 sec
CPU time 21 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 36,826.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 755.98 MB
Peak swap size 13.02 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:47:46 (46748): wrapper (7.9.26016): starting
23:47:46 (46748): 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
23:47:47 (46748): Library/usr/bin/tar.exe exited; CPU time 0.031250
23:47:47 (46748): 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
00:08:41 (46748): C:/Windows/system32/cmd.exe exited; CPU time 1273.500000
00:08:41 (46748): 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: 41883781 bytes.
Dumping objects ->
{3835691} normal block at 0x000001A5156577C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835680} normal block at 0x000001A515657280, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835669} normal block at 0x000001A515656F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835658} normal block at 0x000001A515657670, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835647} normal block at 0x000001A515657830, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835616} normal block at 0x000001A517261250, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x000001A5173F1E30, 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) : {3835602} normal block at 0x000001A515652B10, 8 bytes long.
 Data: <  _ &#165;   > 00 00 5F 15 A5 01 00 00 
{3834795} normal block at 0x000001A5173F1490, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834037} normal block at 0x000001A515652340, 8 bytes long.
 Data: <&#240; h &#165;   > F0 01 68 15 A5 01 00 00 
..\zip\boinc_zip.cpp(122) : {350} normal block at 0x000001A5156478F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{335} normal block at 0x000001A515659270, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{334} normal block at 0x000001A515652980, 16 bytes long.
 Data: < &#161;e &#165;           > 18 A1 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{333} normal block at 0x000001A515652E30, 16 bytes long.
 Data: <&#240;&#160;e &#165;           > F0 A0 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x000001A51564FC80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{331} normal block at 0x000001A515652160, 16 bytes long.
 Data: <&#200;&#160;e &#165;           > C8 A0 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{330} normal block at 0x000001A5156527F0, 16 bytes long.
 Data: <&#160;&#160;e &#165;           > A0 A0 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x000001A515652930, 16 bytes long.
 Data: <x&#160;e &#165;           > 78 A0 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x000001A5156527A0, 16 bytes long.
 Data: <P&#160;e &#165;           > 50 A0 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x000001A515657050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{326} normal block at 0x000001A515652AC0, 16 bytes long.
 Data: <&#232;&#170;c &#165;           > E8 AA 63 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{325} normal block at 0x000001A51564FBC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{324} normal block at 0x000001A515652DE0, 16 bytes long.
 Data: <&#192;&#170;c &#165;           > C0 AA 63 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{322} normal block at 0x000001A515652390, 16 bytes long.
 Data: < &#170;c &#165;           > 98 AA 63 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x000001A515652610, 16 bytes long.
 Data: <p&#170;c &#165;           > 70 AA 63 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x000001A515652A70, 16 bytes long.
 Data: <H&#170;c &#165;           > 48 AA 63 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x000001A515652200, 16 bytes long.
 Data: < &#170;c &#165;           > 20 AA 63 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x000001A515652D40, 16 bytes long.
 Data: <&#248;&#169;c &#165;           > F8 A9 63 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x000001A51564F980, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{316} normal block at 0x000001A515652F20, 16 bytes long.
 Data: <&#208;&#169;c &#165;           > D0 A9 63 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x000001A51563A9D0, 320 bytes long.
 Data: < /e &#165;    &#249;d &#165;   > 20 2F 65 15 A5 01 00 00 80 F9 64 15 A5 01 00 00 
{314} normal block at 0x000001A5156522F0, 16 bytes long.
 Data: <0&#160;e &#165;           > 30 A0 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x000001A5156524D0, 16 bytes long.
 Data: < &#160;e &#165;           > 08 A0 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001A51564FAA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{311} normal block at 0x000001A5156528E0, 16 bytes long.
 Data: <&#224;&#159;e &#165;           > E0 9F 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001A51564F860, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{309} normal block at 0x000001A515652C50, 16 bytes long.
 Data: <(&#159;e &#165;           > 28 9F 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001A515652700, 16 bytes long.
 Data: < &#159;e &#165;           > 00 9F 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001A515652110, 16 bytes long.
 Data: <&#216;&#158;e &#165;           > D8 9E 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001A515652CF0, 16 bytes long.
 Data: <&#176;&#158;e &#165;           > B0 9E 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001A515652480, 16 bytes long.
 Data: < &#158;e &#165;           > 88 9E 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001A5156526B0, 16 bytes long.
 Data: <`&#158;e &#165;           > 60 9E 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001A515653010, 16 bytes long.
 Data: < ye &#165;           > 10 79 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001A515657910, 40 bytes long.
 Data: < 0e &#165;   P & &#165;   > 10 30 65 15 A5 01 00 00 50 12 26 17 A5 01 00 00 
{300} normal block at 0x000001A515652750, 16 bytes long.
 Data: <@&#158;e &#165;           > 40 9E 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A515652FC0, 16 bytes long.
 Data: < &#158;e &#165;           > 18 9E 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A515650100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{297} normal block at 0x000001A5156525C0, 16 bytes long.
 Data: <&#240; e &#165;           > F0 9D 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A515659DF0, 992 bytes long.
 Data: <&#192;%e &#165;     e &#165;   > C0 25 65 15 A5 01 00 00 00 01 65 15 A5 01 00 00 
{132} normal block at 0x000001A51564F800, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{131} normal block at 0x000001A515652A20, 16 bytes long.
 Data: <PXe &#165;           > 50 58 65 15 A5 01 00 00 00 00 00 00 00 00 00 00 
{130} normal block at 0x000001A515655850, 40 bytes long.
 Data: < *e &#165;    &#248;d &#165;   > 20 2A 65 15 A5 01 00 00 00 F8 64 15 A5 01 00 00 
{109} normal block at 0x000001A515652D90, 16 bytes long.
 Data: < &#234;s&#199;&#246;           > 80 EA 73 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{108} normal block at 0x000001A515640440, 16 bytes long.
 Data: <@&#233;s&#199;&#246;           > 40 E9 73 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x000001A5156403F0, 16 bytes long.
 Data: <&#248;Wp&#199;&#246;           > F8 57 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001A51563FB30, 16 bytes long.
 Data: <&#216;Wp&#199;&#246;           > D8 57 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001A515640530, 16 bytes long.
 Data: <P p&#199;&#246;           > 50 04 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001A51563FA90, 16 bytes long.
 Data: <0 p&#199;&#246;           > 30 04 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x000001A515640300, 16 bytes long.
 Data: <&#224; p&#199;&#246;           > E0 02 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001A5156402B0, 16 bytes long.
 Data: <  p&#199;&#246;           > 10 04 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x000001A515640620, 16 bytes long.
 Data: <p p&#199;&#246;           > 70 04 70 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001A51563FA40, 16 bytes long.
 Data: < &#192;n&#199;&#246;           > 18 C0 6E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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