Task 38677674

Name test_82-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND1747_0
Workunit 31619536
Created 26 Oct 2026, 15:02:48 UTC
Sent 26 Oct 2026, 15:02:52 UTC
Report deadline 31 Oct 2026, 15:02:52 UTC
Received 26 Oct 2026, 15:56:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654879
Run time 17 min 31 sec
CPU time 16 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 84,053.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.77 MB
Peak swap size 13.15 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:38:56 (29468): wrapper (7.9.26016): starting
16:38:56 (29468): 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
16:38:57 (29468): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:38:57 (29468): 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\3\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\3\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
16:55:47 (29468): C:/Windows/system32/cmd.exe exited; CPU time 994.531250
16:55:47 (29468): 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: 16905809 bytes.
Dumping objects ->
{3835018} normal block at 0x000002AA6D48FCD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835007} normal block at 0x000002AA6D48FD40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3834996} normal block at 0x000002AA6D48FFE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3834985} normal block at 0x000002AA6D48F720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3834974} normal block at 0x000002AA6B637490, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3834943} normal block at 0x000002AA6D4DBEC0, 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) : {3834930} normal block at 0x000002AA6B62FEA0, 8 bytes long.
 Data: <  &#188;k&#170;   > 00 00 BC 6B AA 02 00 00 
{3833961} normal block at 0x000002AA6B62F630, 8 bytes long.
 Data: <0&#209;ek&#170;   > 30 D1 65 6B AA 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002AA6B633A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AA6B628BE0, 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 0x000002AA6B638500, 16 bytes long.
 Data: <&#232;&#141;ck&#170;           > E8 8D 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AA6B638320, 16 bytes long.
 Data: <&#192;&#141;ck&#170;           > C0 8D 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AA6B6313E0, 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 0x000002AA6B6383C0, 16 bytes long.
 Data: < &#141;ck&#170;           > 98 8D 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AA6B638140, 16 bytes long.
 Data: <p&#141;ck&#170;           > 70 8D 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AA6B6384B0, 16 bytes long.
 Data: <H&#141;ck&#170;           > 48 8D 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AA6B638A50, 16 bytes long.
 Data: < &#141;ck&#170;           > 20 8D 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AA6B6373B0, 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 0x000002AA6B637EC0, 16 bytes long.
 Data: <&#216; ck&#170;           > D8 0C 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AA6B631980, 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 0x000002AA6B637CE0, 16 bytes long.
 Data: <&#176; ck&#170;           > B0 0C 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AA6B638910, 16 bytes long.
 Data: <  ck&#170;           > 88 0C 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AA6B6385A0, 16 bytes long.
 Data: <` ck&#170;           > 60 0C 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AA6B6380A0, 16 bytes long.
 Data: <8 ck&#170;           > 38 0C 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AA6B637BF0, 16 bytes long.
 Data: <  ck&#170;           > 10 0C 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AA6B638050, 16 bytes long.
 Data: <&#232; ck&#170;           > E8 0B 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AA6B631080, 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 0x000002AA6B6380F0, 16 bytes long.
 Data: <&#192; ck&#170;           > C0 0B 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AA6B630BC0, 320 bytes long.
 Data: <&#240; ck&#170;     ck&#170;   > F0 80 63 6B AA 02 00 00 80 10 63 6B AA 02 00 00 
{276} normal block at 0x000002AA6B637D30, 16 bytes long.
 Data: < &#141;ck&#170;           > 00 8D 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AA6B637E70, 16 bytes long.
 Data: <&#216;&#140;ck&#170;           > D8 8C 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AA6B631740, 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 0x000002AA6B637E20, 16 bytes long.
 Data: <&#176;&#140;ck&#170;           > B0 8C 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AA6B631860, 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 0x000002AA6B6388C0, 16 bytes long.
 Data: <&#248;&#139;ck&#170;           > F8 8B 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AA6B6382D0, 16 bytes long.
 Data: <&#208;&#139;ck&#170;           > D0 8B 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AA6B637BA0, 16 bytes long.
 Data: <&#168;&#139;ck&#170;           > A8 8B 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AA6B637B50, 16 bytes long.
 Data: < &#139;ck&#170;           > 80 8B 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AA6B638550, 16 bytes long.
 Data: <X&#139;ck&#170;           > 58 8B 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AA6B637DD0, 16 bytes long.
 Data: <0&#139;ck&#170;           > 30 8B 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AA6B637C90, 16 bytes long.
 Data: <&#240;qck&#170;           > F0 71 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AA6B6371F0, 40 bytes long.
 Data: < |ck&#170;   &#192;&#190;Mm&#170;   > 90 7C 63 6B AA 02 00 00 C0 BE 4D 6D AA 02 00 00 
{262} normal block at 0x000002AA6B638000, 16 bytes long.
 Data: < &#139;ck&#170;           > 10 8B 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AA6B637FB0, 16 bytes long.
 Data: <&#232;&#138;ck&#170;           > E8 8A 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AA6B631800, 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 0x000002AA6B638460, 16 bytes long.
 Data: <&#192;&#138;ck&#170;           > C0 8A 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AA6B638AC0, 992 bytes long.
 Data: <`&#132;ck&#170;     ck&#170;   > 60 84 63 6B AA 02 00 00 00 18 63 6B AA 02 00 00 
{94} normal block at 0x000002AA6B6319E0, 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 0x000002AA6B62FAE0, 16 bytes long.
 Data: <&#224;nck&#170;           > E0 6E 63 6B AA 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002AA6B636EE0, 40 bytes long.
 Data: <&#224;&#250;bk&#170;   &#224; ck&#170;   > E0 FA 62 6B AA 02 00 00 E0 19 63 6B AA 02 00 00 
{71} normal block at 0x000002AA6B62F810, 16 bytes long.
 Data: < &#234;&#159;7&#247;           > 80 EA 9F 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AA6B630350, 16 bytes long.
 Data: <@&#233;&#159;7&#247;           > 40 E9 9F 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AA6B6301C0, 16 bytes long.
 Data: <&#248;W&#156;7&#247;           > F8 57 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AA6B62FF40, 16 bytes long.
 Data: <&#216;W&#156;7&#247;           > D8 57 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AA6B62FE50, 16 bytes long.
 Data: <P &#156;7&#247;           > 50 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AA6B62FDB0, 16 bytes long.
 Data: <0 &#156;7&#247;           > 30 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AA6B630300, 16 bytes long.
 Data: <&#224; &#156;7&#247;           > E0 02 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AA6B630170, 16 bytes long.
 Data: <  &#156;7&#247;           > 10 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AA6B62FA90, 16 bytes long.
 Data: <p &#156;7&#247;           > 70 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AA6B62F900, 16 bytes long.
 Data: < &#192;&#154;7&#247;           > 18 C0 9A 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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