Task 38681367

Name test_401-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND8527_0
Workunit 31623035
Created 27 Oct 2026, 3:41:02 UTC
Sent 27 Oct 2026, 3:41:05 UTC
Report deadline 1 Nov 2026, 3:41:05 UTC
Received 27 Oct 2026, 4:43:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615292
Run time 30 min 55 sec
CPU time 25 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,314.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.46 MB
Peak swap size 6.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:12:20 (10480): wrapper (7.9.26016): starting
22:12:20 (10480): 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
22:12:21 (10480): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:12:21 (10480): 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
22:42:28 (10480): C:/Windows/system32/cmd.exe exited; CPU time 1543.296875
22:42:28 (10480): 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: 28595811 bytes.
Dumping objects ->
{3835228} normal block at 0x000001E2AF404C00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001E2AF404880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001E2AF404B20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x000001E2AF404810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001E2AF4047A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000001E2B115B200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001E2B116E5D0, 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) : {3835139} normal block at 0x000001E2AF3FE6B0, 8 bytes long.
 Data: <  9&#175;&#226;   > 00 00 39 AF E2 01 00 00 
{3834539} normal block at 0x000001E2B116E310, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E2AF3FE7F0, 8 bytes long.
 Data: < X &#177;&#226;   > 20 58 1E B1 E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E2AF400C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E2AF3F6440, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E2AF406030, 16 bytes long.
 Data: <&#168;e@&#175;&#226;           > A8 65 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E2AF405540, 16 bytes long.
 Data: < e@&#175;&#226;           > 80 65 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E2AF3FF630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E2AF405BD0, 16 bytes long.
 Data: <Xe@&#175;&#226;           > 58 65 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E2AF405450, 16 bytes long.
 Data: <0e@&#175;&#226;           > 30 65 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E2AF405EA0, 16 bytes long.
 Data: < e@&#175;&#226;           > 08 65 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E2AF405E50, 16 bytes long.
 Data: <&#224;d@&#175;&#226;           > E0 64 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E2AF404500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E2AF405EF0, 16 bytes long.
 Data: <&#232;&#142;?&#175;&#226;           > E8 8E 3F AF E2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E2AF3FFBD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E2AF405310, 16 bytes long.
 Data: <&#192;&#142;?&#175;&#226;           > C0 8E 3F AF E2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E2AF406170, 16 bytes long.
 Data: < &#142;?&#175;&#226;           > 98 8E 3F AF E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E2AF405FE0, 16 bytes long.
 Data: <p&#142;?&#175;&#226;           > 70 8E 3F AF E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E2AF4054F0, 16 bytes long.
 Data: <H&#142;?&#175;&#226;           > 48 8E 3F AF E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E2AF406210, 16 bytes long.
 Data: < &#142;?&#175;&#226;           > 20 8E 3F AF E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E2AF405B80, 16 bytes long.
 Data: <&#248; ?&#175;&#226;           > F8 8D 3F AF E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E2AF3FF8D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E2AF405E00, 16 bytes long.
 Data: <&#208; ?&#175;&#226;           > D0 8D 3F AF E2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E2AF3F8DD0, 320 bytes long.
 Data: < ^@&#175;&#226;   &#208;&#248;?&#175;&#226;   > 00 5E 40 AF E2 01 00 00 D0 F8 3F AF E2 01 00 00 
{276} normal block at 0x000001E2AF405DB0, 16 bytes long.
 Data: <&#192;d@&#175;&#226;           > C0 64 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E2AF4052C0, 16 bytes long.
 Data: < d@&#175;&#226;           > 98 64 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E2AF400170, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E2AF4058B0, 16 bytes long.
 Data: <pd@&#175;&#226;           > 70 64 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E2AF3FF810, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E2AF4059F0, 16 bytes long.
 Data: <&#184;c@&#175;&#226;           > B8 63 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E2AF406120, 16 bytes long.
 Data: < c@&#175;&#226;           > 90 63 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E2AF4056D0, 16 bytes long.
 Data: <hc@&#175;&#226;           > 68 63 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E2AF405A90, 16 bytes long.
 Data: <@c@&#175;&#226;           > 40 63 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E2AF405C20, 16 bytes long.
 Data: < c@&#175;&#226;           > 18 63 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E2AF405860, 16 bytes long.
 Data: <&#240;b@&#175;&#226;           > F0 62 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E2AF405AE0, 16 bytes long.
 Data: <&#224;E@&#175;&#226;           > E0 45 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E2AF4045E0, 40 bytes long.
 Data: <&#224;Z@&#175;&#226;    &#178; &#177;&#226;   > E0 5A 40 AF E2 01 00 00 00 B2 15 B1 E2 01 00 00 
{262} normal block at 0x000001E2AF405F40, 16 bytes long.
 Data: <&#208;b@&#175;&#226;           > D0 62 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E2AF4061C0, 16 bytes long.
 Data: <&#168;b@&#175;&#226;           > A8 62 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E2AF4004D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E2AF405810, 16 bytes long.
 Data: < b@&#175;&#226;           > 80 62 40 AF E2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E2AF406280, 992 bytes long.
 Data: < X@&#175;&#226;   &#208; @&#175;&#226;   > 10 58 40 AF E2 01 00 00 D0 04 40 AF E2 01 00 00 
{94} normal block at 0x000001E2AF4003B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E2AF3FEDE0, 16 bytes long.
 Data: <&#192;&#228;?&#175;&#226;           > C0 E4 3F AF E2 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E2AF3FE4C0, 40 bytes long.
 Data: <&#224;&#237;?&#175;&#226;   &#176; @&#175;&#226;   > E0 ED 3F AF E2 01 00 00 B0 03 40 AF E2 01 00 00 
{71} normal block at 0x000001E2AF3FE8E0, 16 bytes long.
 Data: < &#234;&#151; &#246;           > 80 EA 97 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E2AF3FE890, 16 bytes long.
 Data: <@&#233;&#151; &#246;           > 40 E9 97 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E2AF3FF0B0, 16 bytes long.
 Data: <&#248;W&#148; &#246;           > F8 57 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E2AF3FF010, 16 bytes long.
 Data: <&#216;W&#148; &#246;           > D8 57 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E2AF3FED40, 16 bytes long.
 Data: <P &#148; &#246;           > 50 04 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E2AF3FECF0, 16 bytes long.
 Data: <0 &#148; &#246;           > 30 04 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E2AF3FE660, 16 bytes long.
 Data: <&#224; &#148; &#246;           > E0 02 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E2AF3FEBB0, 16 bytes long.
 Data: <  &#148; &#246;           > 10 04 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E2AF3FEF70, 16 bytes long.
 Data: <p &#148; &#246;           > 70 04 94 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E2AF3FF470, 16 bytes long.
 Data: < &#192;&#146; &#246;           > 18 C0 92 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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