Task 38654367

Name test_644-GPUGRID_TEST_ATM_40STEP_20261023-2-40-RND2666_0
Workunit 31598192
Created 24 Oct 2026, 7:11:30 UTC
Sent 24 Oct 2026, 7:12:00 UTC
Report deadline 29 Oct 2026, 7:12:00 UTC
Received 24 Oct 2026, 8:13:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624957
Run time 1 hours 0 min 41 sec
CPU time 58 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.83 MB
Peak swap size 6.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:13:49 (17520): wrapper (7.9.26016): starting
02:13:49 (17520): 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
02:13:50 (17520): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:13:50 (17520): 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\17\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\17\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
03:12:57 (17520): C:/Windows/system32/cmd.exe exited; CPU time 3493.828125
03:12:57 (17520): 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: 67918471 bytes.
Dumping objects ->
{3835204} normal block at 0x0000018EBD2DE060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000018EBB7A4B40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000018EBB7A4AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835171} normal block at 0x0000018EBB7A4A60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x0000018EBB7A4910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835129} normal block at 0x0000018EBD328480, 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) : {3835116} normal block at 0x0000018EBB79F780, 8 bytes long.
 Data: <  &#170;&#187;&#142;   > 00 00 AA BB 8E 01 00 00 
{3833967} normal block at 0x0000018EBB79ED80, 8 bytes long.
 Data: < &#234;!&#189;&#142;   > 00 EA 21 BD 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000018EBB7A1020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000018EBB7960C0, 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 0x0000018EBB7A5600, 16 bytes long.
 Data: <&#184;fz&#187;&#142;           > B8 66 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018EBB7A5CE0, 16 bytes long.
 Data: < fz&#187;&#142;           > 90 66 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018EBB79FD10, 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 0x0000018EBB7A6140, 16 bytes long.
 Data: <hfz&#187;&#142;           > 68 66 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018EBB7A5F10, 16 bytes long.
 Data: <@fz&#187;&#142;           > 40 66 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018EBB7A55B0, 16 bytes long.
 Data: < fz&#187;&#142;           > 18 66 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018EBB7A5560, 16 bytes long.
 Data: <&#240;ez&#187;&#142;           > F0 65 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018EBB7A4D70, 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 0x0000018EBB7A6050, 16 bytes long.
 Data: <h y&#187;&#142;           > 68 90 79 BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018EBB7A0070, 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 0x0000018EBB7A6000, 16 bytes long.
 Data: <@ y&#187;&#142;           > 40 90 79 BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018EBB7A5420, 16 bytes long.
 Data: <  y&#187;&#142;           > 18 90 79 BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018EBB7A5B50, 16 bytes long.
 Data: <&#240; y&#187;&#142;           > F0 8F 79 BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018EBB7A5D30, 16 bytes long.
 Data: <&#200; y&#187;&#142;           > C8 8F 79 BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018EBB7A5A60, 16 bytes long.
 Data: <&#160; y&#187;&#142;           > A0 8F 79 BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018EBB7A5EC0, 16 bytes long.
 Data: <x y&#187;&#142;           > 78 8F 79 BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018EBB7A00D0, 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 0x0000018EBB7A5B00, 16 bytes long.
 Data: <P y&#187;&#142;           > 50 8F 79 BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018EBB798F50, 320 bytes long.
 Data: < [z&#187;&#142;   &#208; z&#187;&#142;   > 00 5B 7A BB 8E 01 00 00 D0 00 7A BB 8E 01 00 00 
{279} normal block at 0x0000018EBB7A5790, 16 bytes long.
 Data: <&#208;ez&#187;&#142;           > D0 65 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018EBB7A56A0, 16 bytes long.
 Data: <&#168;ez&#187;&#142;           > A8 65 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018EBB79F890, 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 0x0000018EBB7A5880, 16 bytes long.
 Data: < ez&#187;&#142;           > 80 65 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018EBB79FA10, 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 0x0000018EBB7A5510, 16 bytes long.
 Data: <&#200;dz&#187;&#142;           > C8 64 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018EBB7A5E70, 16 bytes long.
 Data: <&#160;dz&#187;&#142;           > A0 64 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018EBB7A57E0, 16 bytes long.
 Data: <xdz&#187;&#142;           > 78 64 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018EBB7A5740, 16 bytes long.
 Data: <Pdz&#187;&#142;           > 50 64 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018EBB7A5FB0, 16 bytes long.
 Data: <(dz&#187;&#142;           > 28 64 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018EBB7A5C90, 16 bytes long.
 Data: < dz&#187;&#142;           > 00 64 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018EBB7A5470, 16 bytes long.
 Data: < Mz&#187;&#142;           > 00 4D 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018EBB7A4D00, 40 bytes long.
 Data: <pTz&#187;&#142;    &#132;2&#189;&#142;   > 70 54 7A BB 8E 01 00 00 80 84 32 BD 8E 01 00 00 
{265} normal block at 0x0000018EBB7A60F0, 16 bytes long.
 Data: <&#224;cz&#187;&#142;           > E0 63 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018EBB7A5E20, 16 bytes long.
 Data: <&#184;cz&#187;&#142;           > B8 63 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018EBB7A04F0, 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 0x0000018EBB7A6190, 16 bytes long.
 Data: < cz&#187;&#142;           > 90 63 7A BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018EBB7A6390, 992 bytes long.
 Data: < az&#187;&#142;   &#240; z&#187;&#142;   > 90 61 7A BB 8E 01 00 00 F0 04 7A BB 8E 01 00 00 
{97} normal block at 0x0000018EBB7A0010, 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 0x0000018EBB79EA10, 16 bytes long.
 Data: <&#224;&#228;x&#187;&#142;           > E0 E4 78 BB 8E 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000018EBB78E4E0, 40 bytes long.
 Data: < &#234;y&#187;&#142;     z&#187;&#142;   > 10 EA 79 BB 8E 01 00 00 10 00 7A BB 8E 01 00 00 
{74} normal block at 0x0000018EBB79F190, 16 bytes long.
 Data: < &#234;&#229;t&#246;           > 80 EA E5 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000018EBB79EE20, 16 bytes long.
 Data: <@&#233;&#229;t&#246;           > 40 E9 E5 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018EBB79F140, 16 bytes long.
 Data: <&#248;W&#226;t&#246;           > F8 57 E2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018EBB79EDD0, 16 bytes long.
 Data: <&#216;W&#226;t&#246;           > D8 57 E2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018EBB79EBF0, 16 bytes long.
 Data: <P &#226;t&#246;           > 50 04 E2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018EBB79F3C0, 16 bytes long.
 Data: <0 &#226;t&#246;           > 30 04 E2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018EBB79EF10, 16 bytes long.
 Data: <&#224; &#226;t&#246;           > E0 02 E2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018EBB79F7D0, 16 bytes long.
 Data: <  &#226;t&#246;           > 10 04 E2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018EBB79EEC0, 16 bytes long.
 Data: <p &#226;t&#246;           > 70 04 E2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018EBB79ED30, 16 bytes long.
 Data: < &#192;&#224;t&#246;           > 18 C0 E0 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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