Task 38683584

Name test_582-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND2462_0
Workunit 31625138
Created 27 Oct 2026, 12:25:25 UTC
Sent 27 Oct 2026, 12:25:29 UTC
Report deadline 1 Nov 2026, 12:25:29 UTC
Received 27 Oct 2026, 14:35:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632067
Run time 1 hours 56 min 55 sec
CPU time 1 hours 52 min 39 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 722.47 MB
Peak swap size 8.39 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:41:03 (30712): wrapper (7.9.26016): starting
07:41:03 (30712): 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
07:41:04 (30712): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:41:04 (30712): 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
09:34:53 (30712): C:/Windows/system32/cmd.exe exited; CPU time 6759.828125
09:34:53 (30712): 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: 121184701 bytes.
Dumping objects ->
{3835438} normal block at 0x000001A532AFCB30, 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 0x000001A532AD7480, 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 0x000001A532AD72C0, 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 0x000001A532AD71E0, 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 0x000001A532AD7790, 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 0x000001A5348790D0, 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 0x000001A532AD10D0, 8 bytes long.
 Data: <  &#252;2&#165;   > 00 00 FC 32 A5 01 00 00 
{3833965} normal block at 0x000001A532AD0950, 8 bytes long.
 Data: <&#192;&#190;&#175;2&#165;   > C0 BE AF 32 A5 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001A532AC6A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A532AC81A0, 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 0x000001A532AD7E40, 16 bytes long.
 Data: < &#139;&#173;2&#165;           > 88 8B AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A532AD8430, 16 bytes long.
 Data: <`&#139;&#173;2&#165;           > 60 8B AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A532ACEC70, 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 0x000001A532AD8110, 16 bytes long.
 Data: <8&#139;&#173;2&#165;           > 38 8B AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A532AD7F80, 16 bytes long.
 Data: < &#139;&#173;2&#165;           > 10 8B AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A532AD7A80, 16 bytes long.
 Data: <&#232;&#138;&#173;2&#165;           > E8 8A AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A532AD82F0, 16 bytes long.
 Data: <&#192;&#138;&#173;2&#165;           > C0 8A AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A532AD73A0, 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 0x000001A532AD85C0, 16 bytes long.
 Data: < &#189;&#171;2&#165;           > 98 BD AB 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A532ACEAF0, 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 0x000001A532AD78F0, 16 bytes long.
 Data: <p&#189;&#171;2&#165;           > 70 BD AB 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A532AD7B70, 16 bytes long.
 Data: <H&#189;&#171;2&#165;           > 48 BD AB 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A532AD82A0, 16 bytes long.
 Data: < &#189;&#171;2&#165;           > 20 BD AB 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A532AD7EE0, 16 bytes long.
 Data: <&#248;&#188;&#171;2&#165;           > F8 BC AB 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A532AD84D0, 16 bytes long.
 Data: <&#208;&#188;&#171;2&#165;           > D0 BC AB 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A532AD7DA0, 16 bytes long.
 Data: <&#168;&#188;&#171;2&#165;           > A8 BC AB 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A532ACF3F0, 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 0x000001A532AD7D00, 16 bytes long.
 Data: < &#188;&#171;2&#165;           > 80 BC AB 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A532ABBC80, 320 bytes long.
 Data: < }&#173;2&#165;   &#240;&#243;&#172;2&#165;   > 00 7D AD 32 A5 01 00 00 F0 F3 AC 32 A5 01 00 00 
{278} normal block at 0x000001A532AD7990, 16 bytes long.
 Data: <&#160;&#138;&#173;2&#165;           > A0 8A AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A532AD7B20, 16 bytes long.
 Data: <x&#138;&#173;2&#165;           > 78 8A AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A532ACF7B0, 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 0x000001A532AD8480, 16 bytes long.
 Data: <P&#138;&#173;2&#165;           > 50 8A AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A532ACEC10, 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 0x000001A532AD8160, 16 bytes long.
 Data: < &#137;&#173;2&#165;           > 98 89 AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A532AD7E90, 16 bytes long.
 Data: <p&#137;&#173;2&#165;           > 70 89 AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A532AD7AD0, 16 bytes long.
 Data: <H&#137;&#173;2&#165;           > 48 89 AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A532AD78A0, 16 bytes long.
 Data: < &#137;&#173;2&#165;           > 20 89 AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A532AD86B0, 16 bytes long.
 Data: <&#248; &#173;2&#165;           > F8 88 AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A532AD79E0, 16 bytes long.
 Data: <&#208; &#173;2&#165;           > D0 88 AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A532AD8340, 16 bytes long.
 Data: < q&#173;2&#165;           > 00 71 AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A532AD7100, 40 bytes long.
 Data: <@&#131;&#173;2&#165;   &#208; &#135;4&#165;   > 40 83 AD 32 A5 01 00 00 D0 90 87 34 A5 01 00 00 
{264} normal block at 0x000001A532AD7FD0, 16 bytes long.
 Data: <&#176; &#173;2&#165;           > B0 88 AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A532AD8020, 16 bytes long.
 Data: <  &#173;2&#165;           > 88 88 AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A532ACF750, 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 0x000001A532AD80C0, 16 bytes long.
 Data: <` &#173;2&#165;           > 60 88 AD 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A532AD8860, 992 bytes long.
 Data: <&#192; &#173;2&#165;   P&#247;&#172;2&#165;   > C0 80 AD 32 A5 01 00 00 50 F7 AC 32 A5 01 00 00 
{96} normal block at 0x000001A532ACEBB0, 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 0x000001A532AD0F40, 16 bytes long.
 Data: <&#160;&#201;&#171;2&#165;           > A0 C9 AB 32 A5 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001A532ABC9A0, 40 bytes long.
 Data: <@ &#173;2&#165;   &#176;&#235;&#172;2&#165;   > 40 0F AD 32 A5 01 00 00 B0 EB AC 32 A5 01 00 00 
{73} normal block at 0x000001A532AD1170, 16 bytes long.
 Data: < &#234;o@&#247;           > 80 EA 6F 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A532AD0A40, 16 bytes long.
 Data: <@&#233;o@&#247;           > 40 E9 6F 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A532AD0720, 16 bytes long.
 Data: <&#248;Wl@&#247;           > F8 57 6C 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A532AD08B0, 16 bytes long.
 Data: <&#216;Wl@&#247;           > D8 57 6C 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A532AD1530, 16 bytes long.
 Data: <P l@&#247;           > 50 04 6C 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A532AD1210, 16 bytes long.
 Data: <0 l@&#247;           > 30 04 6C 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A532AD06D0, 16 bytes long.
 Data: <&#224; l@&#247;           > E0 02 6C 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A532AD0EA0, 16 bytes long.
 Data: <  l@&#247;           > 10 04 6C 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A532AD0BD0, 16 bytes long.
 Data: <p l@&#247;           > 70 04 6C 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A532AD0810, 16 bytes long.
 Data: < &#192;j@&#247;           > 18 C0 6A 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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