Task 38654691

Name test_238-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND5145_1
Workunit 31598358
Created 24 Oct 2026, 7:44:36 UTC
Sent 24 Oct 2026, 7:44:43 UTC
Report deadline 29 Oct 2026, 7:44:43 UTC
Received 24 Oct 2026, 8:15:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654060
Run time 25 min 24 sec
CPU time 23 min 32 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 23,707.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.23 MB
Peak swap size 8.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:50:18 (12628): wrapper (7.9.26016): starting
02:50:18 (12628): 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
02:50:19 (12628): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:50:19 (12628): 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
03:14:54 (12628): C:/Windows/system32/cmd.exe exited; CPU time 1412.093750
03:14:54 (12628): 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: 37471581 bytes.
Dumping objects ->
{3835258} normal block at 0x00000186F0FDD290, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x00000186EF344A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000186EF344940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x00000186EF344A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x00000186EF3449B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x00000186F102B880, 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) : {3835170} normal block at 0x00000186EF33F400, 8 bytes long.
 Data: <  .&#239;&#134;   > 00 00 2E EF 86 01 00 00 
{3833959} normal block at 0x00000186EF33F180, 8 bytes long.
 Data: < 9 &#241;&#134;   > 80 39 08 F1 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000186EF341470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000186EF3363C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000186EF346020, 16 bytes long.
 Data: <&#168;W4&#239;&#134;           > A8 57 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000186EF346160, 16 bytes long.
 Data: < W4&#239;&#134;           > 80 57 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000186EF33F960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000186EF345FD0, 16 bytes long.
 Data: <XW4&#239;&#134;           > 58 57 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000186EF3460C0, 16 bytes long.
 Data: <0W4&#239;&#134;           > 30 57 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000186EF346390, 16 bytes long.
 Data: < W4&#239;&#134;           > 08 57 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000186EF345990, 16 bytes long.
 Data: <&#224;V4&#239;&#134;           > E0 56 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000186EF3448D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000186EF345F80, 16 bytes long.
 Data: <  3&#239;&#134;           > 98 90 33 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000186EF3404A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000186EF3464D0, 16 bytes long.
 Data: <p 3&#239;&#134;           > 70 90 33 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000186EF346110, 16 bytes long.
 Data: <H 3&#239;&#134;           > 48 90 33 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000186EF345CB0, 16 bytes long.
 Data: <  3&#239;&#134;           > 20 90 33 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000186EF345C60, 16 bytes long.
 Data: <&#248; 3&#239;&#134;           > F8 8F 33 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000186EF346610, 16 bytes long.
 Data: <&#208; 3&#239;&#134;           > D0 8F 33 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000186EF346840, 16 bytes long.
 Data: <&#168; 3&#239;&#134;           > A8 8F 33 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000186EF33F8A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000186EF3466B0, 16 bytes long.
 Data: <  3&#239;&#134;           > 80 8F 33 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000186EF338F80, 320 bytes long.
 Data: <&#176;f4&#239;&#134;   &#160;&#248;3&#239;&#134;   > B0 66 34 EF 86 01 00 00 A0 F8 33 EF 86 01 00 00 
{275} normal block at 0x00000186EF345E90, 16 bytes long.
 Data: <&#192;V4&#239;&#134;           > C0 56 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000186EF345940, 16 bytes long.
 Data: < V4&#239;&#134;           > 98 56 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000186EF340620, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000186EF345A80, 16 bytes long.
 Data: <pV4&#239;&#134;           > 70 56 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000186EF340380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000186EF346660, 16 bytes long.
 Data: <&#184;U4&#239;&#134;           > B8 55 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000186EF345E40, 16 bytes long.
 Data: < U4&#239;&#134;           > 90 55 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000186EF345C10, 16 bytes long.
 Data: <hU4&#239;&#134;           > 68 55 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000186EF345DF0, 16 bytes long.
 Data: <@U4&#239;&#134;           > 40 55 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000186EF345F30, 16 bytes long.
 Data: < U4&#239;&#134;           > 18 55 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000186EF33F5E0, 16 bytes long.
 Data: <&#240;T4&#239;&#134;           > F0 54 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000186EF33E910, 16 bytes long.
 Data: < G4&#239;&#134;           > 10 47 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000186EF344710, 40 bytes long.
 Data: < &#233;3&#239;&#134;    &#184; &#241;&#134;   > 10 E9 33 EF 86 01 00 00 80 B8 02 F1 86 01 00 00 
{261} normal block at 0x00000186EF33F090, 16 bytes long.
 Data: <&#208;T4&#239;&#134;           > D0 54 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000186EF33EE10, 16 bytes long.
 Data: <&#168;T4&#239;&#134;           > A8 54 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000186EF33FFC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000186EF33F040, 16 bytes long.
 Data: < T4&#239;&#134;           > 80 54 34 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000186EF345480, 992 bytes long.
 Data: <@&#240;3&#239;&#134;   &#192;&#255;3&#239;&#134;   > 40 F0 33 EF 86 01 00 00 C0 FF 33 EF 86 01 00 00 
{93} normal block at 0x00000186EF3402C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000186EF33E820, 16 bytes long.
 Data: <&#208;&#230;3&#239;&#134;           > D0 E6 33 EF 86 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000186EF33E6D0, 40 bytes long.
 Data: < &#232;3&#239;&#134;   &#192; 4&#239;&#134;   > 20 E8 33 EF 86 01 00 00 C0 02 34 EF 86 01 00 00 
{70} normal block at 0x00000186EF33F720, 16 bytes long.
 Data: < &#234;&#247; &#246;           > 80 EA F7 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000186EF33EB40, 16 bytes long.
 Data: <@&#233;&#247; &#246;           > 40 E9 F7 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000186EF33EFF0, 16 bytes long.
 Data: <&#248;W&#244; &#246;           > F8 57 F4 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000186EF33E7D0, 16 bytes long.
 Data: <&#216;W&#244; &#246;           > D8 57 F4 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000186EF33F130, 16 bytes long.
 Data: <P &#244; &#246;           > 50 04 F4 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000186EF33F0E0, 16 bytes long.
 Data: <0 &#244; &#246;           > 30 04 F4 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000186EF33F310, 16 bytes long.
 Data: <&#224; &#244; &#246;           > E0 02 F4 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000186EF33F220, 16 bytes long.
 Data: <  &#244; &#246;           > 10 04 F4 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000186EF33F680, 16 bytes long.
 Data: <p &#244; &#246;           > 70 04 F4 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000186EF33EF50, 16 bytes long.
 Data: < &#192;&#242; &#246;           > 18 C0 F2 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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