Task 38666575

Name test_104-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND7488_0
Workunit 31609439
Created 25 Oct 2026, 3:52:28 UTC
Sent 25 Oct 2026, 4:07:11 UTC
Report deadline 30 Oct 2026, 4:07:11 UTC
Received 25 Oct 2026, 5:45:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602451
Run time 1 hours 36 min 55 sec
CPU time 1 hours 32 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,200.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.63 MB
Peak swap size 5.20 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:08:22 (13884): wrapper (7.9.26016): starting
05:08:22 (13884): 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
05:08:34 (13884): Library/usr/bin/tar.exe exited; CPU time 0.062500
05:08:34 (13884): 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\1\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\1\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
06:45:17 (13884): C:/Windows/system32/cmd.exe exited; CPU time 5537.109375
06:45:17 (13884): 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: 91558499 bytes.
Dumping objects ->
{3835513} normal block at 0x000001DB32EB51D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000001DB32EB5080, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x000001DB32EB5160, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x000001DB32EB4FA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000001DB32EB4D70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x000001DB34C6AC40, 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) : {3835425} normal block at 0x000001DB32EAF2D0, 8 bytes long.
 Data: <  83&#219;   > 00 00 38 33 DB 01 00 00 
{3833967} normal block at 0x000001DB32EAECE0, 8 bytes long.
 Data: < J&#204;4&#219;   > 20 4A CC 34 DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001DB32EB0CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DB32EA5BF0, 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 0x000001DB32EB5A90, 16 bytes long.
 Data: < g&#235;2&#219;           > 88 67 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DB32EB5540, 16 bytes long.
 Data: <`g&#235;2&#219;           > 60 67 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DB32EB06C0, 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 0x000001DB32EB5CC0, 16 bytes long.
 Data: <8g&#235;2&#219;           > 38 67 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DB32EB5860, 16 bytes long.
 Data: < g&#235;2&#219;           > 10 67 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DB32EB56D0, 16 bytes long.
 Data: <&#232;f&#235;2&#219;           > E8 66 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DB32EB63A0, 16 bytes long.
 Data: <&#192;f&#235;2&#219;           > C0 66 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DB32EB4EC0, 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 0x000001DB32EB54F0, 16 bytes long.
 Data: <X&#182;&#233;2&#219;           > 58 B6 E9 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DB32EAFAC0, 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 0x000001DB32EB6260, 16 bytes long.
 Data: <0&#182;&#233;2&#219;           > 30 B6 E9 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DB32EB5A40, 16 bytes long.
 Data: < &#182;&#233;2&#219;           > 08 B6 E9 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DB32EB5F40, 16 bytes long.
 Data: <&#224;&#181;&#233;2&#219;           > E0 B5 E9 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DB32EB59F0, 16 bytes long.
 Data: <&#184;&#181;&#233;2&#219;           > B8 B5 E9 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DB32EB6030, 16 bytes long.
 Data: < &#181;&#233;2&#219;           > 90 B5 E9 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DB32EB5BD0, 16 bytes long.
 Data: <h&#181;&#233;2&#219;           > 68 B5 E9 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DB32EB0000, 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 0x000001DB32EB5950, 16 bytes long.
 Data: <@&#181;&#233;2&#219;           > 40 B5 E9 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DB32E9B540, 320 bytes long.
 Data: <PY&#235;2&#219;     &#235;2&#219;   > 50 59 EB 32 DB 01 00 00 00 00 EB 32 DB 01 00 00 
{279} normal block at 0x000001DB32EB54A0, 16 bytes long.
 Data: <&#160;f&#235;2&#219;           > A0 66 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DB32EB5770, 16 bytes long.
 Data: <xf&#235;2&#219;           > 78 66 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DB32EAF9A0, 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 0x000001DB32EB57C0, 16 bytes long.
 Data: <Pf&#235;2&#219;           > 50 66 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DB32EAFD60, 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 0x000001DB32EB5FE0, 16 bytes long.
 Data: < e&#235;2&#219;           > 98 65 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DB32EB5AE0, 16 bytes long.
 Data: <pe&#235;2&#219;           > 70 65 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DB32EB5EA0, 16 bytes long.
 Data: <He&#235;2&#219;           > 48 65 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DB32EB63F0, 16 bytes long.
 Data: < e&#235;2&#219;           > 20 65 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DB32EB5900, 16 bytes long.
 Data: <&#248;d&#235;2&#219;           > F8 64 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DB32EB5810, 16 bytes long.
 Data: <&#208;d&#235;2&#219;           > D0 64 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DB32EB5680, 16 bytes long.
 Data: <&#240;P&#235;2&#219;           > F0 50 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DB32EB50F0, 40 bytes long.
 Data: < V&#235;2&#219;   @&#172;&#198;4&#219;   > 80 56 EB 32 DB 01 00 00 40 AC C6 34 DB 01 00 00 
{265} normal block at 0x000001DB32EB58B0, 16 bytes long.
 Data: <&#176;d&#235;2&#219;           > B0 64 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DB32EB6350, 16 bytes long.
 Data: < d&#235;2&#219;           > 88 64 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DB32EAF940, 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 0x000001DB32EB6300, 16 bytes long.
 Data: <`d&#235;2&#219;           > 60 64 EB 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DB32EB6460, 992 bytes long.
 Data: < c&#235;2&#219;   @&#249;&#234;2&#219;   > 00 63 EB 32 DB 01 00 00 40 F9 EA 32 DB 01 00 00 
{97} normal block at 0x000001DB32EB07E0, 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 0x000001DB32EAEEC0, 16 bytes long.
 Data: < &#239;&#233;2&#219;           > 90 EF E9 32 DB 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001DB32E9EF90, 40 bytes long.
 Data: <&#192;&#238;&#234;2&#219;   &#224; &#235;2&#219;   > C0 EE EA 32 DB 01 00 00 E0 07 EB 32 DB 01 00 00 
{74} normal block at 0x000001DB32EAF550, 16 bytes long.
 Data: < &#234;*&#138;&#246;           > 80 EA 2A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001DB32EAED30, 16 bytes long.
 Data: <@&#233;*&#138;&#246;           > 40 E9 2A 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001DB32EAE920, 16 bytes long.
 Data: <&#248;W'&#138;&#246;           > F8 57 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DB32EAF230, 16 bytes long.
 Data: <&#216;W'&#138;&#246;           > D8 57 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DB32EAEBF0, 16 bytes long.
 Data: <P '&#138;&#246;           > 50 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DB32EAF320, 16 bytes long.
 Data: <0 '&#138;&#246;           > 30 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DB32EAEB00, 16 bytes long.
 Data: <&#224; '&#138;&#246;           > E0 02 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DB32EAF050, 16 bytes long.
 Data: <  '&#138;&#246;           > 10 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DB32EAEFB0, 16 bytes long.
 Data: <p '&#138;&#246;           > 70 04 27 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DB32EAF000, 16 bytes long.
 Data: < &#192;%&#138;&#246;           > 18 C0 25 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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