Task 38687163

Name test_458-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND1589_0
Workunit 31628564
Created 28 Oct 2026, 6:21:28 UTC
Sent 28 Oct 2026, 6:21:29 UTC
Report deadline 2 Nov 2026, 6:21:29 UTC
Received 28 Oct 2026, 6:55:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 31 min 54 sec
CPU time 30 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,149.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.29 MB
Peak swap size 14.46 GB
Peak disk usage 4.09 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:25:05 (22072): wrapper (7.9.26016): starting
07:25:05 (22072): 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
07:25:07 (22072): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:25:07 (22072): 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_GPUGRID\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_GPUGRID\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
07:55:20 (22072): C:/Windows/system32/cmd.exe exited; CPU time 1836.218750
07:55:20 (22072): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 27129729 bytes.
Dumping objects ->
{3835309} normal block at 0x000002AF2D5A5670, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000002AF2B715640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002AF2B7155D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000002AF2B7156B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002AF2B715560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000002AF2D5A5B70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000002AF2D606CC0, 180 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) : {3835220} normal block at 0x000002AF2B70E3F0, 8 bytes long.
 Data: <  &#188;+&#175;   > 00 00 BC 2B AF 02 00 00 
{3834594} normal block at 0x000002AF2D606720, 180 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 0x000002AF2B70D7C0, 8 bytes long.
 Data: <`&#170;s+&#175;   > 60 AA 73 2B AF 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002AF2B712400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AF2B706E40, 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 0x000002AF2B716560, 16 bytes long.
 Data: < oq+&#175;           > 88 6F 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AF2B7164C0, 16 bytes long.
 Data: <`oq+&#175;           > 60 6F 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AF2B70FA10, 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 0x000002AF2B716420, 16 bytes long.
 Data: <8oq+&#175;           > 38 6F 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AF2B7160B0, 16 bytes long.
 Data: < oq+&#175;           > 10 6F 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AF2B716BA0, 16 bytes long.
 Data: <&#232;nq+&#175;           > E8 6E 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AF2B716010, 16 bytes long.
 Data: <&#192;nq+&#175;           > C0 6E 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AF2B715790, 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 0x000002AF2B716880, 16 bytes long.
 Data: <(&#247;o+&#175;           > 28 F7 6F 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AF2B70FF50, 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 0x000002AF2B7166A0, 16 bytes long.
 Data: < &#247;o+&#175;           > 00 F7 6F 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AF2B716470, 16 bytes long.
 Data: <&#216;&#246;o+&#175;           > D8 F6 6F 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AF2B715F70, 16 bytes long.
 Data: <&#176;&#246;o+&#175;           > B0 F6 6F 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AF2B716150, 16 bytes long.
 Data: < &#246;o+&#175;           > 88 F6 6F 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AF2B716600, 16 bytes long.
 Data: <`&#246;o+&#175;           > 60 F6 6F 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AF2B716650, 16 bytes long.
 Data: <8&#246;o+&#175;           > 38 F6 6F 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AF2B70FB90, 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 0x000002AF2B716B50, 16 bytes long.
 Data: < &#246;o+&#175;           > 10 F6 6F 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AF2B6FF610, 320 bytes long.
 Data: <Pkq+&#175;    &#251;p+&#175;   > 50 6B 71 2B AF 02 00 00 90 FB 70 2B AF 02 00 00 
{276} normal block at 0x000002AF2B716B00, 16 bytes long.
 Data: <&#160;nq+&#175;           > A0 6E 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AF2B715DE0, 16 bytes long.
 Data: <xnq+&#175;           > 78 6E 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AF2B70FD10, 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 0x000002AF2B715F20, 16 bytes long.
 Data: <Pnq+&#175;           > 50 6E 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AF2B70F950, 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 0x000002AF2B716AB0, 16 bytes long.
 Data: < mq+&#175;           > 98 6D 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AF2B716510, 16 bytes long.
 Data: <pmq+&#175;           > 70 6D 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AF2B716A60, 16 bytes long.
 Data: <Hmq+&#175;           > 48 6D 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AF2B716380, 16 bytes long.
 Data: < mq+&#175;           > 20 6D 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AF2B7166F0, 16 bytes long.
 Data: <&#248;lq+&#175;           > F8 6C 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AF2B716BF0, 16 bytes long.
 Data: <&#208;lq+&#175;           > D0 6C 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AF2B7163D0, 16 bytes long.
 Data: < Wq+&#175;           > 20 57 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AF2B715720, 40 bytes long.
 Data: <&#208;cq+&#175;   p[Z-&#175;   > D0 63 71 2B AF 02 00 00 70 5B 5A 2D AF 02 00 00 
{262} normal block at 0x000002AF2B7165B0, 16 bytes long.
 Data: <&#176;lq+&#175;           > B0 6C 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AF2B716330, 16 bytes long.
 Data: < lq+&#175;           > 88 6C 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AF2B70FFB0, 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 0x000002AF2B715E30, 16 bytes long.
 Data: <`lq+&#175;           > 60 6C 71 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AF2B716C60, 992 bytes long.
 Data: <0^q+&#175;   &#176; p+&#175;   > 30 5E 71 2B AF 02 00 00 B0 FF 70 2B AF 02 00 00 
{94} normal block at 0x000002AF2B710130, 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 0x000002AF2B70D770, 16 bytes long.
 Data: <&#160;&#242;o+&#175;           > A0 F2 6F 2B AF 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002AF2B6FF2A0, 40 bytes long.
 Data: <p&#215;p+&#175;   0 q+&#175;   > 70 D7 70 2B AF 02 00 00 30 01 71 2B AF 02 00 00 
{71} normal block at 0x000002AF2B70DF90, 16 bytes long.
 Data: < &#234;u4&#246;           > 80 EA 75 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AF2B70DA40, 16 bytes long.
 Data: <@&#233;u4&#246;           > 40 E9 75 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AF2B70D810, 16 bytes long.
 Data: <&#248;Wr4&#246;           > F8 57 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AF2B70E080, 16 bytes long.
 Data: <&#216;Wr4&#246;           > D8 57 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AF2B70E530, 16 bytes long.
 Data: <P r4&#246;           > 50 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AF2B70E120, 16 bytes long.
 Data: <0 r4&#246;           > 30 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AF2B70E620, 16 bytes long.
 Data: <&#224; r4&#246;           > E0 02 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AF2B70E5D0, 16 bytes long.
 Data: <  r4&#246;           > 10 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AF2B70E4E0, 16 bytes long.
 Data: <p r4&#246;           > 70 04 72 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AF2B70E260, 16 bytes long.
 Data: < &#192;p4&#246;           > 18 C0 70 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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