Task 38684388

Name test_644-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND2666_0
Workunit 31625903
Created 27 Oct 2026, 16:04:57 UTC
Sent 27 Oct 2026, 16:05:02 UTC
Report deadline 1 Nov 2026, 16:05:02 UTC
Received 27 Oct 2026, 16:56:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610527
Run time 50 min 28 sec
CPU time 42 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.58 MB
Peak swap size 8.36 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:06:30 (24940): wrapper (7.9.26016): starting
11:06:30 (24940): 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
11:06:32 (24940): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:06:32 (24940): 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\19\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\19\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
11:55:35 (24940): C:/Windows/system32/cmd.exe exited; CPU time 2537.890625
11:55:35 (24940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 53110773 bytes.
Dumping objects ->
{3835255} normal block at 0x000001A270114EC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000001A270114910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001A2701148A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x000001A270114E50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001A270114D70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x000001A271DE78F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000001A2701064B0, 255 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) : {3835166} normal block at 0x000001A2701102D0, 8 bytes long.
 Data: <  Rp&#162;   > 00 00 52 70 A2 01 00 00 
{3834567} normal block at 0x000001A270106C30, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001A27010F970, 8 bytes long.
 Data: <&#176;&#227;&#207;q&#162;   > B0 E3 CF 71 A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A270106370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A270107440, 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 0x000001A270115B90, 16 bytes long.
 Data: < g p&#162;           > 98 67 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A2701159B0, 16 bytes long.
 Data: <pg p&#162;           > 70 67 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A270111580, 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 0x000001A2701155F0, 16 bytes long.
 Data: <Hg p&#162;           > 48 67 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A270115EB0, 16 bytes long.
 Data: < g p&#162;           > 20 67 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A270116400, 16 bytes long.
 Data: <&#248;f p&#162;           > F8 66 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A270115BE0, 16 bytes long.
 Data: <&#208;f p&#162;           > D0 66 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A270114D00, 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 0x000001A270115820, 16 bytes long.
 Data: <h&#248; p&#162;           > 68 F8 10 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A270110C80, 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 0x000001A270116180, 16 bytes long.
 Data: <@&#248; p&#162;           > 40 F8 10 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A270115B40, 16 bytes long.
 Data: < &#248; p&#162;           > 18 F8 10 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A270115500, 16 bytes long.
 Data: <&#240;&#247; p&#162;           > F0 F7 10 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A2701156E0, 16 bytes long.
 Data: <&#200;&#247; p&#162;           > C8 F7 10 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A2701155A0, 16 bytes long.
 Data: <&#160;&#247; p&#162;           > A0 F7 10 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A270115690, 16 bytes long.
 Data: <x&#247; p&#162;           > 78 F7 10 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A270110DA0, 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 0x000001A270115640, 16 bytes long.
 Data: <P&#247; p&#162;           > 50 F7 10 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A27010F750, 320 bytes long.
 Data: <@V p&#162;   &#160;  p&#162;   > 40 56 11 70 A2 01 00 00 A0 0D 11 70 A2 01 00 00 
{277} normal block at 0x000001A2701163B0, 16 bytes long.
 Data: <&#176;f p&#162;           > B0 66 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A270115730, 16 bytes long.
 Data: < f p&#162;           > 88 66 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A270111400, 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 0x000001A270115E60, 16 bytes long.
 Data: <`f p&#162;           > 60 66 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A270111520, 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 0x000001A270115870, 16 bytes long.
 Data: <&#168;e p&#162;           > A8 65 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A2701161D0, 16 bytes long.
 Data: < e p&#162;           > 80 65 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A270116310, 16 bytes long.
 Data: <Xe p&#162;           > 58 65 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A2701154B0, 16 bytes long.
 Data: <0e p&#162;           > 30 65 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A270115DC0, 16 bytes long.
 Data: < e p&#162;           > 08 65 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A270115FF0, 16 bytes long.
 Data: <&#224;d p&#162;           > E0 64 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A270116360, 16 bytes long.
 Data: < L p&#162;           > 90 4C 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A270114C90, 40 bytes long.
 Data: <`c p&#162;   &#240;x&#222;q&#162;   > 60 63 11 70 A2 01 00 00 F0 78 DE 71 A2 01 00 00 
{263} normal block at 0x000001A270115AF0, 16 bytes long.
 Data: <&#192;d p&#162;           > C0 64 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A270115C80, 16 bytes long.
 Data: < d p&#162;           > 98 64 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A270110FE0, 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 0x000001A270115D70, 16 bytes long.
 Data: <pd p&#162;           > 70 64 11 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A270116470, 992 bytes long.
 Data: <p] p&#162;   &#224;  p&#162;   > 70 5D 11 70 A2 01 00 00 E0 0F 11 70 A2 01 00 00 
{95} normal block at 0x000001A270110EC0, 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 0x000001A27010FD80, 16 bytes long.
 Data: <0&#215; p&#162;           > 30 D7 0F 70 A2 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A2700FD730, 40 bytes long.
 Data: < &#253; p&#162;   &#192;  p&#162;   > 80 FD 10 70 A2 01 00 00 C0 0E 11 70 A2 01 00 00 
{72} normal block at 0x000001A27010FCE0, 16 bytes long.
 Data: < &#234;&#195;&#151;&#246;           > 80 EA C3 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A27010FC90, 16 bytes long.
 Data: <@&#233;&#195;&#151;&#246;           > 40 E9 C3 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A2701104B0, 16 bytes long.
 Data: <&#248;W&#192;&#151;&#246;           > F8 57 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A2701108C0, 16 bytes long.
 Data: <&#216;W&#192;&#151;&#246;           > D8 57 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A270110190, 16 bytes long.
 Data: <P &#192;&#151;&#246;           > 50 04 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A2701107D0, 16 bytes long.
 Data: <0 &#192;&#151;&#246;           > 30 04 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A27010FF60, 16 bytes long.
 Data: <&#224; &#192;&#151;&#246;           > E0 02 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A2701101E0, 16 bytes long.
 Data: <  &#192;&#151;&#246;           > 10 04 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A27010FC40, 16 bytes long.
 Data: <p &#192;&#151;&#246;           > 70 04 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A27010FBF0, 16 bytes long.
 Data: < &#192;&#190;&#151;&#246;           > 18 C0 BE 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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