Task 38666448

Name test_895-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND3067_1
Workunit 31609300
Created 25 Oct 2026, 3:18:16 UTC
Sent 25 Oct 2026, 3:30:26 UTC
Report deadline 30 Oct 2026, 3:30:26 UTC
Received 25 Oct 2026, 6:33:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632067
Run time 2 hours 0 min 17 sec
CPU time 1 hours 55 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,333.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.48 MB
Peak swap size 8.39 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:35:15 (30004): wrapper (7.9.26016): starting
23:35:15 (30004): 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
23:35:17 (30004): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:35:17 (30004): 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
01:32:41 (30004): C:/Windows/system32/cmd.exe exited; CPU time 6959.625000
01:32:41 (30004): 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: 128392793 bytes.
Dumping objects ->
{3835438} normal block at 0x000002023A474D60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x00000202386D8290, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x00000202386D81B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835405} normal block at 0x00000202386D8140, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835394} normal block at 0x00000202386D7FF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835363} normal block at 0x000002023A4CEE00, 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) : {3835350} normal block at 0x00000202386D16E0, 8 bytes long.
 Data: <  h8    > 00 00 68 38 02 02 00 00 
{3833965} normal block at 0x00000202386BF510, 8 bytes long.
 Data: <&#224;wR:    > E0 77 52 3A 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000202386C7360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000202386C9060, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000202386D7B10, 16 bytes long.
 Data: < &#146;m8            > 08 92 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000202386D7D90, 16 bytes long.
 Data: <&#224;&#145;m8            > E0 91 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000202386D0040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000202386D7C00, 16 bytes long.
 Data: <&#184;&#145;m8            > B8 91 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000202386D7890, 16 bytes long.
 Data: < &#145;m8            > 90 91 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000202386D7BB0, 16 bytes long.
 Data: <h&#145;m8            > 68 91 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000202386D7A70, 16 bytes long.
 Data: <@&#145;m8            > 40 91 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000202386D8530, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000202386D7750, 16 bytes long.
 Data: < &#189;k8            > 98 BD 6B 38 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000202386CFFE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000202386D7700, 16 bytes long.
 Data: <p&#189;k8            > 70 BD 6B 38 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000202386D8B30, 16 bytes long.
 Data: <H&#189;k8            > 48 BD 6B 38 02 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000202386D8AE0, 16 bytes long.
 Data: < &#189;k8            > 20 BD 6B 38 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000202386D8900, 16 bytes long.
 Data: <&#248;&#188;k8            > F8 BC 6B 38 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000202386D8810, 16 bytes long.
 Data: <&#208;&#188;k8            > D0 BC 6B 38 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000202386D89A0, 16 bytes long.
 Data: <&#168;&#188;k8            > A8 BC 6B 38 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000202386CFE60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000202386D8CC0, 16 bytes long.
 Data: < &#188;k8            > 80 BC 6B 38 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000202386BBC80, 320 bytes long.
 Data: <&#192;&#140;m8    `&#254;l8    > C0 8C 6D 38 02 02 00 00 60 FE 6C 38 02 02 00 00 
{278} normal block at 0x00000202386D89F0, 16 bytes long.
 Data: < &#145;m8            > 20 91 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000202386D87C0, 16 bytes long.
 Data: <&#248; m8            > F8 90 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000202386CFDA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000202386D8770, 16 bytes long.
 Data: <&#208; m8            > D0 90 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000202386D03A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000202386D8C70, 16 bytes long.
 Data: <  m8            > 18 90 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000202386D8720, 16 bytes long.
 Data: <&#240; m8            > F0 8F 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000202386D8E50, 16 bytes long.
 Data: <&#200; m8            > C8 8F 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000202386D8A40, 16 bytes long.
 Data: <&#160; m8            > A0 8F 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000202386D8950, 16 bytes long.
 Data: <x m8            > 78 8F 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000202386D8D10, 16 bytes long.
 Data: <P m8            > 50 8F 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000202386D8E00, 16 bytes long.
 Data: <  m8            > 10 7F 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000202386D7F10, 40 bytes long.
 Data: < &#142;m8     &#238;L:    > 00 8E 6D 38 02 02 00 00 00 EE 4C 3A 02 02 00 00 
{264} normal block at 0x00000202386D88B0, 16 bytes long.
 Data: <0 m8            > 30 8F 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000202386D8C20, 16 bytes long.
 Data: <  m8            > 08 8F 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000202386CFE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000202386D8DB0, 16 bytes long.
 Data: <&#224;&#142;m8            > E0 8E 6D 38 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000202386D8EE0, 992 bytes long.
 Data: <&#176; m8     &#254;l8    > B0 8D 6D 38 02 02 00 00 00 FE 6C 38 02 02 00 00 
{96} normal block at 0x00000202386D0340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000202386D1460, 16 bytes long.
 Data: <0&#228;k8            > 30 E4 6B 38 02 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000202386BE430, 40 bytes long.
 Data: <` m8    @ m8    > 60 14 6D 38 02 02 00 00 40 03 6D 38 02 02 00 00 
{73} normal block at 0x00000202386D1780, 16 bytes long.
 Data: < &#234;# &#246;           > 80 EA 23 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000202386D1690, 16 bytes long.
 Data: <@&#233;# &#246;           > 40 E9 23 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000202386D1A50, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000202386D1640, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000202386D1AF0, 16 bytes long.
 Data: <P   &#246;           > 50 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000202386D1410, 16 bytes long.
 Data: <0   &#246;           > 30 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000202386D15A0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000202386D18C0, 16 bytes long.
 Data: <    &#246;           > 10 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000202386D15F0, 16 bytes long.
 Data: <p   &#246;           > 70 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000202386D1AA0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 1E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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