Task 38660990

Name test_1067-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND6744_0
Workunit 31604445
Created 24 Oct 2026, 15:03:08 UTC
Sent 24 Oct 2026, 15:11:46 UTC
Report deadline 29 Oct 2026, 15:11:46 UTC
Received 24 Oct 2026, 15:36:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 559888
Run time 20 min 39 sec
CPU time 18 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 112,285.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.81 MB
Peak swap size 13.26 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:16:45 (34016): wrapper (7.9.26016): starting
16:16:45 (34016): 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
16:16:46 (34016): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:16:46 (34016): 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 'D:\Boinc\data\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 'D:\Boinc\data\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
16:35:53 (34016): C:/Windows/system32/cmd.exe exited; CPU time 1100.453125
16:35:53 (34016): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 27859226 bytes.
Dumping objects ->
{3835279} normal block at 0x000001E2D1404BB0, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835268} normal block at 0x000001E2D3200F70, 32 bytes long.
 Data: <HOME=D:\Boinc\da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835257} normal block at 0x000001E2D3200B50, 32 bytes long.
 Data: <TMP=D:\Boinc\dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 74 
{3835246} normal block at 0x000001E2D32018D0, 32 bytes long.
 Data: <TEMP=D:\Boinc\da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835235} normal block at 0x000001E2D3201630, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835204} normal block at 0x000001E2D1404B40, 48 bytes long.
 Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 
{3835193} normal block at 0x000001E2D31CD140, 85 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) : {3835190} normal block at 0x000001E2D13FE570, 8 bytes long.
 Data: <  :&#209;&#226;   > 00 00 3A D1 E2 01 00 00 
{3834567} normal block at 0x000001E2D31CCCE0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E2D13FEED0, 8 bytes long.
 Data: < &#158;B&#209;&#226;   > 10 9E 42 D1 E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E2D1400F90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E2D13EEC20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E2D14057A0, 16 bytes long.
 Data: <&#168;c@&#209;&#226;           > A8 63 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E2D1405F20, 16 bytes long.
 Data: < c@&#209;&#226;           > 80 63 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E2D13FFDC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E2D1405E80, 16 bytes long.
 Data: <Xc@&#209;&#226;           > 58 63 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E2D1405890, 16 bytes long.
 Data: <0c@&#209;&#226;           > 30 63 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E2D1405D90, 16 bytes long.
 Data: < c@&#209;&#226;           > 08 63 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E2D1405ED0, 16 bytes long.
 Data: <&#224;b@&#209;&#226;           > E0 62 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E2D14044B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E2D1405980, 16 bytes long.
 Data: <&#168; ?&#209;&#226;           > A8 8D 3F D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E2D13FF5E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E2D1405BB0, 16 bytes long.
 Data: <  ?&#209;&#226;           > 80 8D 3F D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E2D1405750, 16 bytes long.
 Data: <X ?&#209;&#226;           > 58 8D 3F D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E2D1405200, 16 bytes long.
 Data: <0 ?&#209;&#226;           > 30 8D 3F D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E2D1405160, 16 bytes long.
 Data: <  ?&#209;&#226;           > 08 8D 3F D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E2D1405B60, 16 bytes long.
 Data: <&#224;&#140;?&#209;&#226;           > E0 8C 3F D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E2D14053E0, 16 bytes long.
 Data: <&#184;&#140;?&#209;&#226;           > B8 8C 3F D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E2D14002A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E2D1405D40, 16 bytes long.
 Data: < &#140;?&#209;&#226;           > 90 8C 3F D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E2D13F8C90, 320 bytes long.
 Data: <@]@&#209;&#226;   &#160; @&#209;&#226;   > 40 5D 40 D1 E2 01 00 00 A0 02 40 D1 E2 01 00 00 
{276} normal block at 0x000001E2D14051B0, 16 bytes long.
 Data: <&#192;b@&#209;&#226;           > C0 62 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E2D1405250, 16 bytes long.
 Data: < b@&#209;&#226;           > 98 62 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E2D1400120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E2D1405C00, 16 bytes long.
 Data: <pb@&#209;&#226;           > 70 62 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E2D13FF940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E2D1405480, 16 bytes long.
 Data: <&#184;a@&#209;&#226;           > B8 61 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E2D1405110, 16 bytes long.
 Data: < a@&#209;&#226;           > 90 61 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E2D1405700, 16 bytes long.
 Data: <ha@&#209;&#226;           > 68 61 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E2D1405340, 16 bytes long.
 Data: <@a@&#209;&#226;           > 40 61 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E2D1405930, 16 bytes long.
 Data: < a@&#209;&#226;           > 18 61 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E2D1405AC0, 16 bytes long.
 Data: <&#240;`@&#209;&#226;           > F0 60 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E2D1405CA0, 16 bytes long.
 Data: < E@&#209;&#226;           > 90 45 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E2D1404590, 40 bytes long.
 Data: <&#160;\@&#209;&#226;   @K@&#209;&#226;   > A0 5C 40 D1 E2 01 00 00 40 4B 40 D1 E2 01 00 00 
{262} normal block at 0x000001E2D14056B0, 16 bytes long.
 Data: <&#208;`@&#209;&#226;           > D0 60 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E2D1405A70, 16 bytes long.
 Data: <&#168;`@&#209;&#226;           > A8 60 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E2D13FF8E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E2D1405A20, 16 bytes long.
 Data: < `@&#209;&#226;           > 80 60 40 D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E2D1406080, 992 bytes long.
 Data: < Z@&#209;&#226;   &#224;&#248;?&#209;&#226;   > 20 5A 40 D1 E2 01 00 00 E0 F8 3F D1 E2 01 00 00 
{94} normal block at 0x000001E2D1400480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E2D13FEDE0, 16 bytes long.
 Data: <P&#212;>&#209;&#226;           > 50 D4 3E D1 E2 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E2D13ED450, 40 bytes long.
 Data: <&#224;&#237;?&#209;&#226;     @&#209;&#226;   > E0 ED 3F D1 E2 01 00 00 80 04 40 D1 E2 01 00 00 
{71} normal block at 0x000001E2D13FF060, 16 bytes long.
 Data: < &#234;N.&#246;           > 80 EA 4E 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E2D13FEA70, 16 bytes long.
 Data: <@&#233;N.&#246;           > 40 E9 4E 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E2D13FE840, 16 bytes long.
 Data: <&#248;WK.&#246;           > F8 57 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E2D13FEB60, 16 bytes long.
 Data: <&#216;WK.&#246;           > D8 57 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E2D13FF100, 16 bytes long.
 Data: <P K.&#246;           > 50 04 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E2D13FF1F0, 16 bytes long.
 Data: <0 K.&#246;           > 30 04 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E2D13FF470, 16 bytes long.
 Data: <&#224; K.&#246;           > E0 02 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E2D13FE6B0, 16 bytes long.
 Data: <  K.&#246;           > 10 04 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E2D13FF1A0, 16 bytes long.
 Data: <p K.&#246;           > 70 04 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E2D13FE5C0, 16 bytes long.
 Data: < &#192;I.&#246;           > 18 C0 49 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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