Task 38657035

Name test_463-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND7498_0
Workunit 31600717
Created 24 Oct 2026, 11:15:40 UTC
Sent 24 Oct 2026, 11:22:41 UTC
Report deadline 29 Oct 2026, 11:22:41 UTC
Received 24 Oct 2026, 11:59:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631893
Run time 28 min 2 sec
CPU time 26 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,670.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.36 MB
Peak swap size 9.89 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:32:31 (25280): wrapper (7.9.26016): starting
06:32:31 (25280): 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
06:32:32 (25280): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:32:32 (25280): 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\1\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\1\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
06:59:02 (25280): C:/Windows/system32/cmd.exe exited; CPU time 1574.953125
06:59:02 (25280): 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: 26112231 bytes.
Dumping objects ->
{3835441} normal block at 0x00000206AF406D30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x00000206AF406C50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x00000206AF406B00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835408} normal block at 0x00000206AF406A90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835397} normal block at 0x00000206AF407190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835366} normal block at 0x00000206B10D7140, 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) : {3835353} normal block at 0x00000206AF3FDFD0, 8 bytes long.
 Data: <   &#175;    > 00 00 81 AF 06 02 00 00 
{3833965} normal block at 0x00000206AF3FE2A0, 8 bytes long.
 Data: <p{ &#177;    > 70 7B 16 B1 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000206AF3FF6C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000206AF3F6A10, 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 0x00000206AF4081C0, 16 bytes long.
 Data: <8&#135;@&#175;            > 38 87 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000206AF408080, 16 bytes long.
 Data: < &#135;@&#175;            > 10 87 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000206AF4005F0, 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 0x00000206AF407810, 16 bytes long.
 Data: <&#232;&#134;@&#175;            > E8 86 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000206AF407EA0, 16 bytes long.
 Data: <&#192;&#134;@&#175;            > C0 86 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000206AF408120, 16 bytes long.
 Data: < &#134;@&#175;            > 98 86 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000206AF4080D0, 16 bytes long.
 Data: <p&#134;@&#175;            > 70 86 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000206AF406DA0, 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 0x00000206AF407C70, 16 bytes long.
 Data: <&#248;&#250;>&#175;            > F8 FA 3E AF 06 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000206AF400470, 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 0x00000206AF407540, 16 bytes long.
 Data: <&#208;&#250;>&#175;            > D0 FA 3E AF 06 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000206AF407DB0, 16 bytes long.
 Data: <&#168;&#250;>&#175;            > A8 FA 3E AF 06 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000206AF407C20, 16 bytes long.
 Data: < &#250;>&#175;            > 80 FA 3E AF 06 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000206AF408260, 16 bytes long.
 Data: <X&#250;>&#175;            > 58 FA 3E AF 06 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000206AF4074F0, 16 bytes long.
 Data: <0&#250;>&#175;            > 30 FA 3E AF 06 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000206AF408170, 16 bytes long.
 Data: < &#250;>&#175;            > 08 FA 3E AF 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000206AF3FFF90, 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 0x00000206AF407BD0, 16 bytes long.
 Data: <&#224;&#249;>&#175;            > E0 F9 3E AF 06 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000206AF3EF9E0, 320 bytes long.
 Data: <&#208;{@&#175;     &#255;?&#175;    > D0 7B 40 AF 06 02 00 00 90 FF 3F AF 06 02 00 00 
{278} normal block at 0x00000206AF4079F0, 16 bytes long.
 Data: <P&#134;@&#175;            > 50 86 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000206AF408210, 16 bytes long.
 Data: <(&#134;@&#175;            > 28 86 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000206AF4006B0, 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 0x00000206AF407A40, 16 bytes long.
 Data: < &#134;@&#175;            > 00 86 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000206AF3FFFF0, 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 0x00000206AF407B80, 16 bytes long.
 Data: <H&#133;@&#175;            > 48 85 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000206AF4082B0, 16 bytes long.
 Data: < &#133;@&#175;            > 20 85 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000206AF407E50, 16 bytes long.
 Data: <&#248;&#132;@&#175;            > F8 84 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000206AF4083A0, 16 bytes long.
 Data: <&#208;&#132;@&#175;            > D0 84 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000206AF4077C0, 16 bytes long.
 Data: <&#168;&#132;@&#175;            > A8 84 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000206AF407E00, 16 bytes long.
 Data: < &#132;@&#175;            > 80 84 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000206AF407950, 16 bytes long.
 Data: <pk@&#175;            > 70 6B 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000206AF406B70, 40 bytes long.
 Data: <Py@&#175;    @q &#177;    > 50 79 40 AF 06 02 00 00 40 71 0D B1 06 02 00 00 
{264} normal block at 0x00000206AF407B30, 16 bytes long.
 Data: <`&#132;@&#175;            > 60 84 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000206AF407720, 16 bytes long.
 Data: <8&#132;@&#175;            > 38 84 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000206AF400590, 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 0x00000206AF407770, 16 bytes long.
 Data: < &#132;@&#175;            > 10 84 40 AF 06 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000206AF408410, 992 bytes long.
 Data: <pw@&#175;      @&#175;    > 70 77 40 AF 06 02 00 00 90 05 40 AF 06 02 00 00 
{96} normal block at 0x00000206AF400A70, 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 0x00000206AF3FE570, 16 bytes long.
 Data: <P&#228;>&#175;            > 50 E4 3E AF 06 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000206AF3EE450, 40 bytes long.
 Data: <p&#229;?&#175;    p @&#175;    > 70 E5 3F AF 06 02 00 00 70 0A 40 AF 06 02 00 00 
{73} normal block at 0x00000206AF3FE8E0, 16 bytes long.
 Data: < &#234; G&#246;           > 80 EA 17 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000206AF3FE7A0, 16 bytes long.
 Data: <@&#233; G&#246;           > 40 E9 17 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000206AF3FE110, 16 bytes long.
 Data: <&#248;W G&#246;           > F8 57 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000206AF3FDE40, 16 bytes long.
 Data: <&#216;W G&#246;           > D8 57 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000206AF3FE4D0, 16 bytes long.
 Data: <P  G&#246;           > 50 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000206AF3FE890, 16 bytes long.
 Data: <0  G&#246;           > 30 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000206AF3FE7F0, 16 bytes long.
 Data: <&#224;  G&#246;           > E0 02 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000206AF3FE1B0, 16 bytes long.
 Data: <   G&#246;           > 10 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000206AF3FE250, 16 bytes long.
 Data: <p  G&#246;           > 70 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000206AF3FDF30, 16 bytes long.
 Data: < &#192; G&#246;           > 18 C0 12 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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