Task 38656924

Name test_424-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND5621_0
Workunit 31600620
Created 24 Oct 2026, 11:08:31 UTC
Sent 24 Oct 2026, 11:15:41 UTC
Report deadline 29 Oct 2026, 11:15:41 UTC
Received 24 Oct 2026, 11:39:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647482
Run time 18 min 40 sec
CPU time 17 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 37,850.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.58 MB
Peak swap size 6.94 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:20:44 (29336): wrapper (7.9.26016): starting
13:20:44 (29336): 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
13:20:45 (29336): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:20:45 (29336): 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\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 'C:\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
13:38:36 (29336): C:/Windows/system32/cmd.exe exited; CPU time 1051.453125
13:38:36 (29336): 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: 17073329 bytes.
Dumping objects ->
{3835197} normal block at 0x000001FC7F0B7DD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001FC7F0B85B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001FC7F0B8540, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x000001FC7E784840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x000001FC7E784BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x000001FC7F0CA150, 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) : {3835109} normal block at 0x000001FC7E77FFF0, 8 bytes long.
 Data: <  &#231;~&#252;   > 00 00 E7 7E FC 01 00 00 
{3833961} normal block at 0x000001FC7E77FB40, 8 bytes long.
 Data: <&#176;&#235;v~&#252;   > B0 EB 76 7E FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FC7E776440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FC7E777CB0, 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 0x000001FC7E7860D0, 16 bytes long.
 Data: <8gx~&#252;           > 38 67 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FC7E786260, 16 bytes long.
 Data: < gx~&#252;           > 10 67 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FC7E781350, 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 0x000001FC7E785BD0, 16 bytes long.
 Data: <&#232;fx~&#252;           > E8 66 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FC7E785950, 16 bytes long.
 Data: <&#192;fx~&#252;           > C0 66 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FC7E785D10, 16 bytes long.
 Data: < fx~&#252;           > 98 66 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FC7E785C70, 16 bytes long.
 Data: <pfx~&#252;           > 70 66 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FC7E7848B0, 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 0x000001FC7E785680, 16 bytes long.
 Data: <&#200;&#253;v~&#252;           > C8 FD 76 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FC7E780D50, 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 0x000001FC7E7854F0, 16 bytes long.
 Data: <&#160;&#253;v~&#252;           > A0 FD 76 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FC7E7859A0, 16 bytes long.
 Data: <x&#253;v~&#252;           > 78 FD 76 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FC7E786030, 16 bytes long.
 Data: <P&#253;v~&#252;           > 50 FD 76 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FC7E785E50, 16 bytes long.
 Data: <(&#253;v~&#252;           > 28 FD 76 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FC7E785860, 16 bytes long.
 Data: < &#253;v~&#252;           > 00 FD 76 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FC7E785450, 16 bytes long.
 Data: <&#216;&#252;v~&#252;           > D8 FC 76 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FC7E780870, 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 0x000001FC7E7854A0, 16 bytes long.
 Data: <&#176;&#252;v~&#252;           > B0 FC 76 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FC7E76FCB0, 320 bytes long.
 Data: <&#160;Tx~&#252;   p x~&#252;   > A0 54 78 7E FC 01 00 00 70 08 78 7E FC 01 00 00 
{276} normal block at 0x000001FC7E785CC0, 16 bytes long.
 Data: <Pfx~&#252;           > 50 66 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC7E7859F0, 16 bytes long.
 Data: <(fx~&#252;           > 28 66 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FC7E780F30, 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 0x000001FC7E786210, 16 bytes long.
 Data: < fx~&#252;           > 00 66 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FC7E781470, 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 0x000001FC7E785E00, 16 bytes long.
 Data: <Hex~&#252;           > 48 65 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FC7E7855E0, 16 bytes long.
 Data: < ex~&#252;           > 20 65 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FC7E785540, 16 bytes long.
 Data: <&#248;dx~&#252;           > F8 64 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FC7E785770, 16 bytes long.
 Data: <&#208;dx~&#252;           > D0 64 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FC7E785B30, 16 bytes long.
 Data: <&#168;dx~&#252;           > A8 64 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FC7E7862B0, 16 bytes long.
 Data: < dx~&#252;           > 80 64 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FC7E7863A0, 16 bytes long.
 Data: <&#208;Gx~&#252;           > D0 47 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FC7E7847D0, 40 bytes long.
 Data: <&#160;cx~&#252;   P&#161;  &#252;   > A0 63 78 7E FC 01 00 00 50 A1 0C 7F FC 01 00 00 
{262} normal block at 0x000001FC7E786300, 16 bytes long.
 Data: <`dx~&#252;           > 60 64 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FC7E785EA0, 16 bytes long.
 Data: <8dx~&#252;           > 38 64 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FC7E7809F0, 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 0x000001FC7E785590, 16 bytes long.
 Data: < dx~&#252;           > 10 64 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FC7E786410, 992 bytes long.
 Data: < Ux~&#252;   &#240;	x~&#252;   > 90 55 78 7E FC 01 00 00 F0 09 78 7E FC 01 00 00 
{94} normal block at 0x000001FC7E780750, 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 0x000001FC7E780360, 16 bytes long.
 Data: < Ix~&#252;           > 90 49 78 7E FC 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001FC7E784990, 40 bytes long.
 Data: <` x~&#252;   P x~&#252;   > 60 03 78 7E FC 01 00 00 50 07 78 7E FC 01 00 00 
{71} normal block at 0x000001FC7E780130, 16 bytes long.
 Data: < &#234; &#251;&#247;           > 80 EA 03 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FC7E780220, 16 bytes long.
 Data: <@&#233; &#251;&#247;           > 40 E9 03 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FC7E77FAA0, 16 bytes long.
 Data: <&#248;W &#251;&#247;           > F8 57 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FC7E77F8C0, 16 bytes long.
 Data: <&#216;W &#251;&#247;           > D8 57 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FC7E7800E0, 16 bytes long.
 Data: <P  &#251;&#247;           > 50 04 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FC7E77FB90, 16 bytes long.
 Data: <0  &#251;&#247;           > 30 04 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FC7E77F730, 16 bytes long.
 Data: <&#224;  &#251;&#247;           > E0 02 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FC7E780180, 16 bytes long.
 Data: <   &#251;&#247;           > 10 04 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FC7E77FF50, 16 bytes long.
 Data: <p  &#251;&#247;           > 70 04 00 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FC7E7804F0, 16 bytes long.
 Data: < &#192;&#254;&#250;&#247;           > 18 C0 FE FA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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