Task 38677012

Name test_726-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND1953_0
Workunit 31618899
Created 26 Oct 2026, 12:59:01 UTC
Sent 26 Oct 2026, 12:59:04 UTC
Report deadline 31 Oct 2026, 12:59:04 UTC
Received 26 Oct 2026, 13:21:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648120
Run time 21 min 52 sec
CPU time 17 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 48,740.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 751.50 MB
Peak swap size 13.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:00:04 (34728): wrapper (7.9.26016): starting
14:00:04 (34728): 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
14:00:05 (34728): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:00:05 (34728): 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\4\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\4\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
14:21:12 (34728): C:/Windows/system32/cmd.exe exited; CPU time 1069.640625
14:21:12 (34728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 34030671 bytes.
Dumping objects ->
{3835618} normal block at 0x0000026F9BF6CAC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x0000026F9BF6CE40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835596} normal block at 0x0000026F9A0D4BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835585} normal block at 0x0000026F9A0D4A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835574} normal block at 0x0000026F9A0D4A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835543} normal block at 0x0000026F9BFBB470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x0000026F9BFCEBE0, 102 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) : {3835529} normal block at 0x0000026F9A0CF040, 8 bytes long.
 Data: <  ^&#154;o   > 00 00 5E 9A 6F 02 00 00 
{3834721} normal block at 0x0000026F9BFCF2C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000026F9A0CEAA0, 8 bytes long.
 Data: <Pt &#156;o   > 50 74 00 9C 6F 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026F9A0D1240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026F9A0C68A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000026F9A0D6100, 16 bytes long.
 Data: < h &#154;o           > 08 68 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026F9A0D6240, 16 bytes long.
 Data: <&#224;g &#154;o           > E0 67 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026F9A0CFA10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000026F9A0D5930, 16 bytes long.
 Data: <&#184;g &#154;o           > B8 67 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026F9A0D58E0, 16 bytes long.
 Data: < g &#154;o           > 90 67 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026F9A0D5520, 16 bytes long.
 Data: <hg &#154;o           > 68 67 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026F9A0D5840, 16 bytes long.
 Data: <@g &#154;o           > 40 67 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026F9A0D4DF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000026F9A0D63D0, 16 bytes long.
 Data: < &#181; &#154;o           > 88 B5 0B 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026F9A0D0130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000026F9A0D5A20, 16 bytes long.
 Data: <`&#181; &#154;o           > 60 B5 0B 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026F9A0D6380, 16 bytes long.
 Data: <8&#181; &#154;o           > 38 B5 0B 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026F9A0D57A0, 16 bytes long.
 Data: < &#181; &#154;o           > 10 B5 0B 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026F9A0D5E80, 16 bytes long.
 Data: <&#232;&#180; &#154;o           > E8 B4 0B 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026F9A0D56B0, 16 bytes long.
 Data: <&#192;&#180; &#154;o           > C0 B4 0B 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026F9A0D5610, 16 bytes long.
 Data: < &#180; &#154;o           > 98 B4 0B 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026F9A0CFEF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000026F9A0D5CF0, 16 bytes long.
 Data: <p&#180; &#154;o           > 70 B4 0B 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026F9A0BB470, 320 bytes long.
 Data: <&#240;\ &#154;o   &#240;&#254; &#154;o   > F0 5C 0D 9A 6F 02 00 00 F0 FE 0C 9A 6F 02 00 00 
{277} normal block at 0x0000026F9A0D5660, 16 bytes long.
 Data: < g &#154;o           > 20 67 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026F9A0D61A0, 16 bytes long.
 Data: <&#248;f &#154;o           > F8 66 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026F9A0CFE90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000026F9A0D6330, 16 bytes long.
 Data: <&#208;f &#154;o           > D0 66 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026F9A0D02B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000026F9A0D6060, 16 bytes long.
 Data: < f &#154;o           > 18 66 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026F9A0D6010, 16 bytes long.
 Data: <&#240;e &#154;o           > F0 65 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026F9A0D5DE0, 16 bytes long.
 Data: <&#200;e &#154;o           > C8 65 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026F9A0D5570, 16 bytes long.
 Data: <&#160;e &#154;o           > A0 65 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026F9A0D62E0, 16 bytes long.
 Data: <xe &#154;o           > 78 65 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026F9A0D57F0, 16 bytes long.
 Data: <Pe &#154;o           > 50 65 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026F9A0D6470, 16 bytes long.
 Data: <&#160;L &#154;o           > A0 4C 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026F9A0D4CA0, 40 bytes long.
 Data: <pd &#154;o   p&#180;&#251;&#155;o   > 70 64 0D 9A 6F 02 00 00 70 B4 FB 9B 6F 02 00 00 
{263} normal block at 0x0000026F9A0D61F0, 16 bytes long.
 Data: <0e &#154;o           > 30 65 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026F9A0D5E30, 16 bytes long.
 Data: < e &#154;o           > 08 65 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026F9A0CFC50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000026F9A0D5FC0, 16 bytes long.
 Data: <&#224;d &#154;o           > E0 64 0D 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026F9A0D64E0, 992 bytes long.
 Data: <&#192;_ &#154;o   P&#252; &#154;o   > C0 5F 0D 9A 6F 02 00 00 50 FC 0C 9A 6F 02 00 00 
{95} normal block at 0x0000026F9A0D03D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000026F9A0CF450, 16 bytes long.
 Data: < &#239; &#154;o           > 20 EF 0B 9A 6F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000026F9A0BEF20, 40 bytes long.
 Data: <P&#244; &#154;o   &#208;  &#154;o   > 50 F4 0C 9A 6F 02 00 00 D0 03 0D 9A 6F 02 00 00 
{72} normal block at 0x0000026F9A0CF270, 16 bytes long.
 Data: < &#234;&#134;&#200;&#246;           > 80 EA 86 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026F9A0CF360, 16 bytes long.
 Data: <@&#233;&#134;&#200;&#246;           > 40 E9 86 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026F9A0CF6D0, 16 bytes long.
 Data: <&#248;W&#131;&#200;&#246;           > F8 57 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026F9A0CF770, 16 bytes long.
 Data: <&#216;W&#131;&#200;&#246;           > D8 57 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026F9A0CF680, 16 bytes long.
 Data: <P &#131;&#200;&#246;           > 50 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026F9A0CEA50, 16 bytes long.
 Data: <0 &#131;&#200;&#246;           > 30 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026F9A0CF220, 16 bytes long.
 Data: <&#224; &#131;&#200;&#246;           > E0 02 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026F9A0CF720, 16 bytes long.
 Data: <  &#131;&#200;&#246;           > 10 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026F9A0CF310, 16 bytes long.
 Data: <p &#131;&#200;&#246;           > 70 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026F9A0CF1D0, 16 bytes long.
 Data: < &#192; &#200;&#246;           > 18 C0 81 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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