Task 38697285

Name test_716-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND6970_0
Workunit 31637870
Created 1 Nov 2026, 12:06:09 UTC
Sent 1 Nov 2026, 12:06:12 UTC
Report deadline 6 Nov 2026, 12:06:12 UTC
Received 1 Nov 2026, 12:33:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 479449
Run time 25 min 52 sec
CPU time 23 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,331.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.54 MB
Peak swap size 8.52 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:07:26 (43648): wrapper (7.9.26016): starting
07:07:26 (43648): 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
07:07:27 (43648): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:07:27 (43648): 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\21\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\21\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
07:32:41 (43648): C:/Windows/system32/cmd.exe exited; CPU time 1427.250000
07:32:41 (43648): 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: 38090989 bytes.
Dumping objects ->
{3835504} normal block at 0x00000284CD47CB70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835493} normal block at 0x00000284CD47CA90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x00000284CD47CBE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835471} normal block at 0x00000284CD47CA20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x00000284CD47CB00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835429} normal block at 0x00000284CD47B440, 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) : {3835416} normal block at 0x00000284CD44E720, 8 bytes long.
 Data: <  =&#205;&#132;   > 00 00 3D CD 84 02 00 00 
{3833967} normal block at 0x00000284CD44E220, 8 bytes long.
 Data: <&#208;&#228; &#207;&#132;   > D0 E4 08 CF 84 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000284CD452240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000284CD446DD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000284CD457960, 16 bytes long.
 Data: <&#168;jE&#205;&#132;           > A8 6A 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000284CD4574B0, 16 bytes long.
 Data: < jE&#205;&#132;           > 80 6A 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000284CD450CD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000284CD457910, 16 bytes long.
 Data: <XjE&#205;&#132;           > 58 6A 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000284CD457870, 16 bytes long.
 Data: <0jE&#205;&#132;           > 30 6A 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000284CD456D30, 16 bytes long.
 Data: < jE&#205;&#132;           > 08 6A 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000284CD456E70, 16 bytes long.
 Data: <&#224;iE&#205;&#132;           > E0 69 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000284CD454A40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000284CD4571E0, 16 bytes long.
 Data: < &#252;C&#205;&#132;           > 88 FC 43 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000284CD451750, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000284CD456BF0, 16 bytes long.
 Data: <`&#252;C&#205;&#132;           > 60 FC 43 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000284CD4576E0, 16 bytes long.
 Data: <8&#252;C&#205;&#132;           > 38 FC 43 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000284CD457500, 16 bytes long.
 Data: < &#252;C&#205;&#132;           > 10 FC 43 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000284CD457690, 16 bytes long.
 Data: <&#232;&#251;C&#205;&#132;           > E8 FB 43 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000284CD457640, 16 bytes long.
 Data: <&#192;&#251;C&#205;&#132;           > C0 FB 43 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000284CD456D80, 16 bytes long.
 Data: < &#251;C&#205;&#132;           > 98 FB 43 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000284CD450D90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000284CD457190, 16 bytes long.
 Data: <p&#251;C&#205;&#132;           > 70 FB 43 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000284CD43FB70, 320 bytes long.
 Data: < qE&#205;&#132;     E&#205;&#132;   > 90 71 45 CD 84 02 00 00 90 0D 45 CD 84 02 00 00 
{279} normal block at 0x00000284CD456F60, 16 bytes long.
 Data: <&#192;iE&#205;&#132;           > C0 69 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000284CD4575F0, 16 bytes long.
 Data: < iE&#205;&#132;           > 98 69 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000284CD450E50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000284CD4575A0, 16 bytes long.
 Data: <piE&#205;&#132;           > 70 69 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000284CD450DF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000284CD456CE0, 16 bytes long.
 Data: <&#184;hE&#205;&#132;           > B8 68 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000284CD4570F0, 16 bytes long.
 Data: < hE&#205;&#132;           > 90 68 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000284CD4578C0, 16 bytes long.
 Data: <hhE&#205;&#132;           > 68 68 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000284CD4577D0, 16 bytes long.
 Data: <@hE&#205;&#132;           > 40 68 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000284CD456C90, 16 bytes long.
 Data: < hE&#205;&#132;           > 18 68 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000284CD44E8B0, 16 bytes long.
 Data: <&#240;gE&#205;&#132;           > F0 67 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000284CD44E130, 16 bytes long.
 Data: <&#224;LE&#205;&#132;           > E0 4C 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000284CD454CE0, 40 bytes long.
 Data: <0&#225;D&#205;&#132;   @&#180;G&#205;&#132;   > 30 E1 44 CD 84 02 00 00 40 B4 47 CD 84 02 00 00 
{265} normal block at 0x00000284CD44E810, 16 bytes long.
 Data: <&#208;gE&#205;&#132;           > D0 67 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000284CD44E590, 16 bytes long.
 Data: <&#168;gE&#205;&#132;           > A8 67 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000284CD451570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000284CD44DF50, 16 bytes long.
 Data: < gE&#205;&#132;           > 80 67 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000284CD456780, 992 bytes long.
 Data: <P&#223;D&#205;&#132;   p E&#205;&#132;   > 50 DF 44 CD 84 02 00 00 70 15 45 CD 84 02 00 00 
{97} normal block at 0x00000284CD4514B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000284CD44ED60, 16 bytes long.
 Data: < OE&#205;&#132;           > 10 4F 45 CD 84 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000284CD454F10, 40 bytes long.
 Data: <`&#237;D&#205;&#132;   &#176; E&#205;&#132;   > 60 ED 44 CD 84 02 00 00 B0 14 45 CD 84 02 00 00 
{74} normal block at 0x00000284CD44EA90, 16 bytes long.
 Data: < &#234;&#193;.&#246;           > 80 EA C1 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000284CD44EA40, 16 bytes long.
 Data: <@&#233;&#193;.&#246;           > 40 E9 C1 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000284CD44E6D0, 16 bytes long.
 Data: <&#248;W&#190;.&#246;           > F8 57 BE 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000284CD44E0E0, 16 bytes long.
 Data: <&#216;W&#190;.&#246;           > D8 57 BE 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000284CD44EE50, 16 bytes long.
 Data: <P &#190;.&#246;           > 50 04 BE 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000284CD44E180, 16 bytes long.
 Data: <0 &#190;.&#246;           > 30 04 BE 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000284CD44EC70, 16 bytes long.
 Data: <&#224; &#190;.&#246;           > E0 02 BE 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000284CD44E7C0, 16 bytes long.
 Data: <  &#190;.&#246;           > 10 04 BE 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000284CD44E270, 16 bytes long.
 Data: <p &#190;.&#246;           > 70 04 BE 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000284CD44EC20, 16 bytes long.
 Data: < &#192;&#188;.&#246;           > 18 C0 BC 2E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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