Task 38689671

Name test_488-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND2406_0
Workunit 31630905
Created 28 Oct 2026, 22:43:43 UTC
Sent 28 Oct 2026, 22:43:46 UTC
Report deadline 2 Nov 2026, 22:43:46 UTC
Received 28 Oct 2026, 23:24:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654804
Run time 19 min 39 sec
CPU time 18 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,599.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.08 MB
Peak swap size 6.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:04:18 (21224): wrapper (7.9.26016): starting
19:04:18 (21224): 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
19:04:19 (21224): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:04:19 (21224): 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\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\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
19:23:38 (21224): C:/Windows/system32/cmd.exe exited; CPU time 1110.765625
19:23:38 (21224): 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: 22594211 bytes.
Dumping objects ->
{3835255} normal block at 0x0000027D6CC88F10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000027D6CC88E30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000027D6CC88B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x0000027D6CC88EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000027D6CC883B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x0000027D6E96C630, 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) : {3835167} normal block at 0x0000027D6CC5C120, 8 bytes long.
 Data: <   m}   > 00 00 0F 6D 7D 02 00 00 
{3833967} normal block at 0x0000027D6CC5C760, 8 bytes long.
 Data: < &#235;|n}   > 80 EB 7C 6E 7D 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000027D6CC55700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000027D6CC61C80, 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 0x0000027D6CC655F0, 16 bytes long.
 Data: <&#216;^&#198;l}           > D8 5E C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000027D6CC658C0, 16 bytes long.
 Data: <&#176;^&#198;l}           > B0 5E C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027D6CC2D910, 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 0x0000027D6CC65A50, 16 bytes long.
 Data: < ^&#198;l}           > 88 5E C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027D6CC64BF0, 16 bytes long.
 Data: <`^&#198;l}           > 60 5E C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027D6CC65870, 16 bytes long.
 Data: <8^&#198;l}           > 38 5E C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027D6CC655A0, 16 bytes long.
 Data: < ^&#198;l}           > 10 5E C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027D6CC5E770, 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 0x0000027D6CC654B0, 16 bytes long.
 Data: <&#216;H&#198;l}           > D8 48 C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027D6CC2D730, 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 0x0000027D6CC65820, 16 bytes long.
 Data: <&#176;H&#198;l}           > B0 48 C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027D6CC650F0, 16 bytes long.
 Data: < H&#198;l}           > 88 48 C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027D6CC65A00, 16 bytes long.
 Data: <`H&#198;l}           > 60 48 C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027D6CC65690, 16 bytes long.
 Data: <8H&#198;l}           > 38 48 C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027D6CC64C90, 16 bytes long.
 Data: < H&#198;l}           > 10 48 C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027D6CC65AF0, 16 bytes long.
 Data: <&#232;G&#198;l}           > E8 47 C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027D6CC2D670, 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 0x0000027D6CC656E0, 16 bytes long.
 Data: <&#192;G&#198;l}           > C0 47 C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027D6CC647C0, 320 bytes long.
 Data: <&#224;V&#198;l}   p&#214;&#194;l}   > E0 56 C6 6C 7D 02 00 00 70 D6 C2 6C 7D 02 00 00 
{279} normal block at 0x0000027D6CC65460, 16 bytes long.
 Data: <&#240;]&#198;l}           > F0 5D C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027D6CC65780, 16 bytes long.
 Data: <&#200;]&#198;l}           > C8 5D C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027D6CC2D610, 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 0x0000027D6CC65500, 16 bytes long.
 Data: <&#160;]&#198;l}           > A0 5D C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027D6CC2D9D0, 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 0x0000027D6CC65320, 16 bytes long.
 Data: <&#232;\&#198;l}           > E8 5C C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027D6CC65730, 16 bytes long.
 Data: <&#192;\&#198;l}           > C0 5C C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027D6CC65230, 16 bytes long.
 Data: < \&#198;l}           > 98 5C C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027D6CC65280, 16 bytes long.
 Data: <p\&#198;l}           > 70 5C C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027D6CC65550, 16 bytes long.
 Data: <H\&#198;l}           > 48 5C C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027D6CC657D0, 16 bytes long.
 Data: < \&#198;l}           > 20 5C C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027D6CC64FB0, 16 bytes long.
 Data: <&#160;&#233;&#197;l}           > A0 E9 C5 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027D6CC5E9A0, 40 bytes long.
 Data: <&#176;O&#198;l}   0&#198;&#150;n}   > B0 4F C6 6C 7D 02 00 00 30 C6 96 6E 7D 02 00 00 
{265} normal block at 0x0000027D6CC65B40, 16 bytes long.
 Data: < \&#198;l}           > 00 5C C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027D6CC65140, 16 bytes long.
 Data: <&#216;[&#198;l}           > D8 5B C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027D6CC2D8B0, 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 0x0000027D6CC65640, 16 bytes long.
 Data: <&#176;[&#198;l}           > B0 5B C6 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027D6CC65BB0, 992 bytes long.
 Data: <@V&#198;l}   &#176;&#216;&#194;l}   > 40 56 C6 6C 7D 02 00 00 B0 D8 C2 6C 7D 02 00 00 
{97} normal block at 0x0000027D6CC2D4F0, 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 0x0000027D6CC5CB70, 16 bytes long.
 Data: <0&#233;&#197;l}           > 30 E9 C5 6C 7D 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000027D6CC5E930, 40 bytes long.
 Data: <p&#203;&#197;l}   &#240;&#212;&#194;l}   > 70 CB C5 6C 7D 02 00 00 F0 D4 C2 6C 7D 02 00 00 
{74} normal block at 0x0000027D6CC5CE40, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 17 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000027D6CC5D020, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 17 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000027D6CC5C210, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 14 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027D6CC5C260, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 14 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027D6CC5C990, 16 bytes long.
 Data: <P   &#247;           > 50 04 14 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027D6CC5C5D0, 16 bytes long.
 Data: <0   &#247;           > 30 04 14 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027D6CC5CDF0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 14 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027D6CC5C800, 16 bytes long.
 Data: <    &#247;           > 10 04 14 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027D6CC5CD00, 16 bytes long.
 Data: <p   &#247;           > 70 04 14 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027D6CC5CB20, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 12 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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