Task 38685805

Name test_588-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND9358_0
Workunit 31627260
Created 27 Oct 2026, 23:04:06 UTC
Sent 27 Oct 2026, 23:04:11 UTC
Report deadline 1 Nov 2026, 23:04:11 UTC
Received 27 Oct 2026, 23:34:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582876
Run time 27 min 24 sec
CPU time 24 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 33,165.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.63 MB
Peak swap size 8.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:07:44 (9988): wrapper (7.9.26016): starting
00:07:44 (9988): 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
00:07:46 (9988): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:07:46 (9988): 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 'D:\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 'D:\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
00:33:01 (9988): C:/Windows/system32/cmd.exe exited; CPU time 1487.343750
00:33:01 (9988): 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: 26734663 bytes.
Dumping objects ->
{3835266} normal block at 0x0000014B6F53DAB0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x0000014B6D7C48A0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000014B6D7C47C0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x0000014B6D7C4A60, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000014B6D7C4750, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x0000014B6F58B800, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000014B6F59F700, 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) : {3835177} normal block at 0x0000014B6D7BCE40, 8 bytes long.
 Data: <  ymK   > 00 00 79 6D 4B 01 00 00 
{3834555} normal block at 0x0000014B6F59F5A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833950} normal block at 0x0000014B6D7BCEE0, 8 bytes long.
 Data: < &#235;:oK   > 80 EB 3A 6F 4B 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000014B6D7C0E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014B6D7B5B70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000014B6D7C5230, 16 bytes long.
 Data: <xd|mK           > 78 64 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014B6D7C51E0, 16 bytes long.
 Data: <Pd|mK           > 50 64 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014B6D7BE780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000014B6D7C5280, 16 bytes long.
 Data: <(d|mK           > 28 64 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014B6D7C5FA0, 16 bytes long.
 Data: < d|mK           > 00 64 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014B6D7C55F0, 16 bytes long.
 Data: <&#216;c|mK           > D8 63 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014B6D7C5F50, 16 bytes long.
 Data: <&#176;c|mK           > B0 63 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014B6D7C4910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000014B6D7C55A0, 16 bytes long.
 Data: <&#248;&#175;zmK           > F8 AF 7A 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014B6D7BF560, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000014B6D7C5F00, 16 bytes long.
 Data: <&#208;&#175;zmK           > D0 AF 7A 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014B6D7C5A50, 16 bytes long.
 Data: <&#168;&#175;zmK           > A8 AF 7A 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014B6D7C5780, 16 bytes long.
 Data: < &#175;zmK           > 80 AF 7A 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014B6D7C5BE0, 16 bytes long.
 Data: <X&#175;zmK           > 58 AF 7A 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014B6D7C5A00, 16 bytes long.
 Data: <0&#175;zmK           > 30 AF 7A 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014B6D7C5EB0, 16 bytes long.
 Data: < &#175;zmK           > 08 AF 7A 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014B6D7BEDE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000014B6D7C5550, 16 bytes long.
 Data: <&#224;&#174;zmK           > E0 AE 7A 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014B6D7AAEE0, 320 bytes long.
 Data: <PU|mK   &#224;&#237;{mK   > 50 55 7C 6D 4B 01 00 00 E0 ED 7B 6D 4B 01 00 00 
{268} normal block at 0x0000014B6D7C5E10, 16 bytes long.
 Data: < c|mK           > 90 63 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014B6D7C5370, 16 bytes long.
 Data: <hc|mK           > 68 63 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014B6D7BED80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000014B6D7C5B40, 16 bytes long.
 Data: <@c|mK           > 40 63 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014B6D7BEF60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000014B6D7C5690, 16 bytes long.
 Data: < b|mK           > 88 62 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014B6D7C6090, 16 bytes long.
 Data: <`b|mK           > 60 62 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014B6D7C60E0, 16 bytes long.
 Data: <8b|mK           > 38 62 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014B6D7C5500, 16 bytes long.
 Data: < b|mK           > 10 62 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014B6D7C5D20, 16 bytes long.
 Data: <&#232;a|mK           > E8 61 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000014B6D7C5DC0, 16 bytes long.
 Data: <&#192;a|mK           > C0 61 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000014B6D7C5410, 16 bytes long.
 Data: <&#208;J|mK           > D0 4A 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000014B6D7C4AD0, 40 bytes long.
 Data: < T|mK    &#184;XoK   > 10 54 7C 6D 4B 01 00 00 00 B8 58 6F 4B 01 00 00 
{254} normal block at 0x0000014B6D7C5CD0, 16 bytes long.
 Data: <&#160;a|mK           > A0 61 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000014B6D7C5190, 16 bytes long.
 Data: <xa|mK           > 78 61 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000014B6D7BE840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000014B6D7C5D70, 16 bytes long.
 Data: <Pa|mK           > 50 61 7C 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000014B6D7C6150, 992 bytes long.
 Data: <p]|mK   @&#232;{mK   > 70 5D 7C 6D 4B 01 00 00 40 E8 7B 6D 4B 01 00 00 
{86} normal block at 0x0000014B6D7BF080, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000014B6D7BD480, 16 bytes long.
 Data: <p&#227;{mK           > 70 E3 7B 6D 4B 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000014B6D7BE370, 40 bytes long.
 Data: < &#212;{mK    &#240;{mK   > 80 D4 7B 6D 4B 01 00 00 80 F0 7B 6D 4B 01 00 00 
{63} normal block at 0x0000014B6D7BD930, 16 bytes long.
 Data: < &#234; -&#247;           > 80 EA 07 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014B6D7BD430, 16 bytes long.
 Data: <@&#233; -&#247;           > 40 E9 07 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014B6D7BD9D0, 16 bytes long.
 Data: <&#248;W -&#247;           > F8 57 04 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014B6D7BCDA0, 16 bytes long.
 Data: <&#216;W -&#247;           > D8 57 04 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000014B6D7BD6B0, 16 bytes long.
 Data: <P  -&#247;           > 50 04 04 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000014B6D7BD890, 16 bytes long.
 Data: <0  -&#247;           > 30 04 04 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000014B6D7BD5C0, 16 bytes long.
 Data: <&#224;  -&#247;           > E0 02 04 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000014B6D7BD3E0, 16 bytes long.
 Data: <   -&#247;           > 10 04 04 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000014B6D7BCF80, 16 bytes long.
 Data: <p  -&#247;           > 70 04 04 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000014B6D7BCC10, 16 bytes long.
 Data: < &#192; -&#247;           > 18 C0 02 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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