Task 38676418

Name test_780-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND0536_0
Workunit 31618335
Created 26 Oct 2026, 11:16:26 UTC
Sent 26 Oct 2026, 11:16:44 UTC
Report deadline 31 Oct 2026, 11:16:44 UTC
Received 26 Oct 2026, 11:56:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654844
Run time 34 min 28 sec
CPU time 30 min 32 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.81 MB
Peak swap size 2.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:21:28 (6056): wrapper (7.9.26016): starting
13:21:28 (6056): 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
13:21:30 (6056): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:21:30 (6056): 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 'G:\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 'G:\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
13:54:17 (6056): C:/Windows/system32/cmd.exe exited; CPU time 1832.765625
13:54:17 (6056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 23203325 bytes.
Dumping objects ->
{3835451} normal block at 0x0000022F8A216920, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x0000022F8A217100, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x0000022F8A2164C0, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x0000022F8A2166F0, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x0000022F8A216E60, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x0000022F8BD446E0, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x0000022F8BC60C60, 160 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) : {3835362} normal block at 0x0000022F8A1E7220, 8 bytes long.
 Data: <  &#174;&#139;/   > 00 00 AE 8B 2F 02 00 00 
{3834641} normal block at 0x0000022F8BC60720, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000022F8A1E7540, 8 bytes long.
 Data: <  &#218;&#139;/   > 80 13 DA 8B 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022F8A1F0CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022F8A1DAED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000022F8A1F29B0, 16 bytes long.
 Data: <&#168;A  /           > A8 41 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022F8A1F2410, 16 bytes long.
 Data: < A  /           > 80 41 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022F8A1EDE10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000022F8A1F2370, 16 bytes long.
 Data: <XA  /           > 58 41 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022F8A1F2050, 16 bytes long.
 Data: <0A  /           > 30 41 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022F8A1F1FB0, 16 bytes long.
 Data: < A  /           > 08 41 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022F8A1F2320, 16 bytes long.
 Data: <&#224;@  /           > E0 40 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022F8A1EBD10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000022F8A1F27D0, 16 bytes long.
 Data: <xZ  /           > 78 5A 1D 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022F8A1EDED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000022F8A1F2910, 16 bytes long.
 Data: <PZ  /           > 50 5A 1D 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022F8A1F1F60, 16 bytes long.
 Data: <(Z  /           > 28 5A 1D 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022F8A1F2000, 16 bytes long.
 Data: < Z  /           > 00 5A 1D 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022F8A1F2190, 16 bytes long.
 Data: <&#216;Y  /           > D8 59 1D 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022F8A1F1C90, 16 bytes long.
 Data: <&#176;Y  /           > B0 59 1D 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022F8A1F1F10, 16 bytes long.
 Data: < Y  /           > 88 59 1D 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022F8A1ED630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000022F8A1F1E70, 16 bytes long.
 Data: <`Y  /           > 60 59 1D 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022F8A1D5960, 320 bytes long.
 Data: <p   /   0&#214;  /   > 70 1E 1F 8A 2F 02 00 00 30 D6 1E 8A 2F 02 00 00 
{268} normal block at 0x0000022F8A1F21E0, 16 bytes long.
 Data: <&#192;@  /           > C0 40 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022F8A1F2780, 16 bytes long.
 Data: < @  /           > 98 40 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022F8A1ED810, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000022F8A1F28C0, 16 bytes long.
 Data: <p@  /           > 70 40 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022F8A1ED150, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000022F8A1F22D0, 16 bytes long.
 Data: <&#184;?  /           > B8 3F 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022F8A1F2550, 16 bytes long.
 Data: < ?  /           > 90 3F 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022F8A1F2870, 16 bytes long.
 Data: <h?  /           > 68 3F 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022F8A1F2230, 16 bytes long.
 Data: <@?  /           > 40 3F 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022F8A1F1DD0, 16 bytes long.
 Data: < ?  /           > 18 3F 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022F8A1F2640, 16 bytes long.
 Data: <&#240;>  /           > F0 3E 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022F8A1F1BA0, 16 bytes long.
 Data: <&#160;&#188;  /           > A0 BC 1E 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022F8A1EBCA0, 40 bytes long.
 Data: <&#160;   /   &#224;F&#212;&#139;/   > A0 1B 1F 8A 2F 02 00 00 E0 46 D4 8B 2F 02 00 00 
{254} normal block at 0x0000022F8A1F1D80, 16 bytes long.
 Data: <&#208;>  /           > D0 3E 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022F8A1F2500, 16 bytes long.
 Data: <&#168;>  /           > A8 3E 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022F8A1ED330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000022F8A1F2690, 16 bytes long.
 Data: < >  /           > 80 3E 1F 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000022F8A1F3E80, 992 bytes long.
 Data: < &  /   0&#211;  /   > 90 26 1F 8A 2F 02 00 00 30 D3 1E 8A 2F 02 00 00 
{86} normal block at 0x0000022F8A1ED750, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000022F8A1E7450, 16 bytes long.
 Data: <&#192;&#194;  /           > C0 C2 1E 8A 2F 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000022F8A1EC2C0, 40 bytes long.
 Data: <Pt  /   P&#215;  /   > 50 74 1E 8A 2F 02 00 00 50 D7 1E 8A 2F 02 00 00 
{63} normal block at 0x0000022F8A1E7180, 16 bytes long.
 Data: < &#234;"&#209;&#246;           > 80 EA 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022F8A1E7950, 16 bytes long.
 Data: <@&#233;"&#209;&#246;           > 40 E9 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022F8A1E7EF0, 16 bytes long.
 Data: <&#248;W &#209;&#246;           > F8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022F8A1E7CC0, 16 bytes long.
 Data: <&#216;W &#209;&#246;           > D8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022F8A1E6FF0, 16 bytes long.
 Data: <P  &#209;&#246;           > 50 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022F8A1E7A40, 16 bytes long.
 Data: <0  &#209;&#246;           > 30 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022F8A1E7900, 16 bytes long.
 Data: <&#224;  &#209;&#246;           > E0 02 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022F8A1E7E00, 16 bytes long.
 Data: <   &#209;&#246;           > 10 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022F8A1E7D60, 16 bytes long.
 Data: <p  &#209;&#246;           > 70 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022F8A1E74F0, 16 bytes long.
 Data: < &#192; &#209;&#246;           > 18 C0 1D D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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