Task 38683278

Name test_946-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND4737_0
Workunit 31624852
Created 27 Oct 2026, 11:13:45 UTC
Sent 27 Oct 2026, 11:13:59 UTC
Report deadline 1 Nov 2026, 11:13:59 UTC
Received 27 Oct 2026, 12:16:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624957
Run time 1 hours 2 min 21 sec
CPU time 59 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.79 MB
Peak swap size 6.84 GB
Peak disk usage 3.39 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:15:47 (30288): wrapper (7.9.26016): starting
06:15:47 (30288): 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
06:15:48 (30288): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:15:48 (30288): 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\17\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\17\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
07:16:36 (30288): C:/Windows/system32/cmd.exe exited; CPU time 3594.953125
07:16:36 (30288): 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: 68131865 bytes.
Dumping objects ->
{3835204} normal block at 0x0000029A385F7C10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000029A369D4A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000029A369D49B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835171} normal block at 0x0000029A369D4940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x0000029A369D48D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835129} normal block at 0x0000029A38604480, 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) : {3835116} normal block at 0x0000029A369CEF90, 8 bytes long.
 Data: <  48&#154;   > 00 00 34 38 9A 02 00 00 
{3833967} normal block at 0x0000029A369CF1C0, 8 bytes long.
 Data: <&#192;&#216;&#155;6&#154;   > C0 D8 9B 36 9A 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000029A369D1460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000029A369C5B10, 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 0x0000029A369D5A40, 16 bytes long.
 Data: <&#184;d 6&#154;           > B8 64 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029A369D54A0, 16 bytes long.
 Data: < d 6&#154;           > 90 64 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029A369CFFF0, 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 0x0000029A369D5AE0, 16 bytes long.
 Data: <hd 6&#154;           > 68 64 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029A369D5590, 16 bytes long.
 Data: <@d 6&#154;           > 40 64 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029A369D5270, 16 bytes long.
 Data: < d 6&#154;           > 18 64 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029A369D6080, 16 bytes long.
 Data: <&#240;c 6&#154;           > F0 63 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029A369D4A90, 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 0x0000029A369D5450, 16 bytes long.
 Data: <X&#182;&#155;6&#154;           > 58 B6 9B 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029A369CFBD0, 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 0x0000029A369D59F0, 16 bytes long.
 Data: <0&#182;&#155;6&#154;           > 30 B6 9B 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029A369D5E00, 16 bytes long.
 Data: < &#182;&#155;6&#154;           > 08 B6 9B 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029A369D5C20, 16 bytes long.
 Data: <&#224;&#181;&#155;6&#154;           > E0 B5 9B 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029A369D5220, 16 bytes long.
 Data: <&#184;&#181;&#155;6&#154;           > B8 B5 9B 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029A369D5EA0, 16 bytes long.
 Data: < &#181;&#155;6&#154;           > 90 B5 9B 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029A369D5770, 16 bytes long.
 Data: <h&#181;&#155;6&#154;           > 68 B5 9B 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029A369D0590, 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 0x0000029A369D5900, 16 bytes long.
 Data: <@&#181;&#155;6&#154;           > 40 B5 9B 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029A369BB540, 320 bytes long.
 Data: < Y 6&#154;      6&#154;   > 00 59 9D 36 9A 02 00 00 90 05 9D 36 9A 02 00 00 
{279} normal block at 0x0000029A369D5400, 16 bytes long.
 Data: <&#208;c 6&#154;           > D0 63 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029A369D5950, 16 bytes long.
 Data: <&#168;c 6&#154;           > A8 63 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029A369CFDB0, 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 0x0000029A369D5B80, 16 bytes long.
 Data: < c 6&#154;           > 80 63 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029A369CFF30, 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 0x0000029A369D5360, 16 bytes long.
 Data: <&#200;b 6&#154;           > C8 62 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029A369D6030, 16 bytes long.
 Data: <&#160;b 6&#154;           > A0 62 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029A369D5C70, 16 bytes long.
 Data: <xb 6&#154;           > 78 62 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029A369D53B0, 16 bytes long.
 Data: <Pb 6&#154;           > 50 62 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029A369D5E50, 16 bytes long.
 Data: <(b 6&#154;           > 28 62 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029A369D5D10, 16 bytes long.
 Data: < b 6&#154;           > 00 62 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029A369D5F90, 16 bytes long.
 Data: < K 6&#154;           > 00 4B 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029A369D4B00, 40 bytes long.
 Data: < _ 6&#154;    D`8&#154;   > 90 5F 9D 36 9A 02 00 00 80 44 60 38 9A 02 00 00 
{265} normal block at 0x0000029A369D6120, 16 bytes long.
 Data: <&#224;a 6&#154;           > E0 61 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029A369D5D60, 16 bytes long.
 Data: <&#184;a 6&#154;           > B8 61 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029A369CF9F0, 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 0x0000029A369D5A90, 16 bytes long.
 Data: < a 6&#154;           > 90 61 9D 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029A369D6190, 992 bytes long.
 Data: < Z 6&#154;   &#240;&#249;&#156;6&#154;   > 90 5A 9D 36 9A 02 00 00 F0 F9 9C 36 9A 02 00 00 
{97} normal block at 0x0000029A369CFF90, 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 0x0000029A369CE9A0, 16 bytes long.
 Data: < &#244;&#155;6&#154;           > 10 F4 9B 36 9A 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000029A369BF410, 40 bytes long.
 Data: <&#160;&#233;&#156;6&#154;    &#255;&#156;6&#154;   > A0 E9 9C 36 9A 02 00 00 90 FF 9C 36 9A 02 00 00 
{74} normal block at 0x0000029A369CEF40, 16 bytes long.
 Data: < &#234;R&#173;&#247;           > 80 EA 52 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000029A369CEA40, 16 bytes long.
 Data: <@&#233;R&#173;&#247;           > 40 E9 52 AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000029A369CE720, 16 bytes long.
 Data: <&#248;WO&#173;&#247;           > F8 57 4F AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029A369CF4E0, 16 bytes long.
 Data: <&#216;WO&#173;&#247;           > D8 57 4F AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029A369CF120, 16 bytes long.
 Data: <P O&#173;&#247;           > 50 04 4F AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029A369CE860, 16 bytes long.
 Data: <0 O&#173;&#247;           > 30 04 4F AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029A369CEA90, 16 bytes long.
 Data: <&#224; O&#173;&#247;           > E0 02 4F AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029A369CEEA0, 16 bytes long.
 Data: <  O&#173;&#247;           > 10 04 4F AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029A369CEBD0, 16 bytes long.
 Data: <p O&#173;&#247;           > 70 04 4F AD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029A369CF2B0, 16 bytes long.
 Data: < &#192;M&#173;&#247;           > 18 C0 4D AD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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