Task 38699873

Name test_732-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND6387_0
Workunit 31640231
Created 5 Nov 2026, 20:40:44 UTC
Sent 5 Nov 2026, 20:40:48 UTC
Report deadline 10 Nov 2026, 20:40:48 UTC
Received 5 Nov 2026, 22:18:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 55 min 12 sec
CPU time 53 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,749.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.07 MB
Peak swap size 6.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:22:58 (7356): wrapper (7.9.26016): starting
22:22:58 (7356): 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
22:22:59 (7356): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:22:59 (7356): 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
23:17:37 (7356): C:/Windows/system32/cmd.exe exited; CPU time 3225.484375
23:17:37 (7356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 51109421 bytes.
Dumping objects ->
{3835231} normal block at 0x000001B82C40A3F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001B82C40B030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001B82C40B180, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000001B82C40AAF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001B82C40AA10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000001B82E13AE10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000001B82C43E900, 141 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) : {3835142} normal block at 0x000001B82C3DF160, 8 bytes long.
 Data: <  &#232;-&#184;   > 00 00 E8 2D B8 01 00 00 
{3834545} normal block at 0x000001B82C43F2C0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001B82C3DFF70, 8 bytes long.
 Data: < &#221;@,&#184;   > 20 DD 40 2C B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B82C3E3380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B82C3D8820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001B82C3E75E0, 16 bytes long.
 Data: < r>,&#184;           > 18 72 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B82C3E8170, 16 bytes long.
 Data: <&#240;q>,&#184;           > F0 71 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B82C3E14D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001B82C3E7F40, 16 bytes long.
 Data: <&#200;q>,&#184;           > C8 71 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B82C3E7590, 16 bytes long.
 Data: <&#160;q>,&#184;           > A0 71 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B82C3E7950, 16 bytes long.
 Data: <xq>,&#184;           > 78 71 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B82C3E8080, 16 bytes long.
 Data: <Pq>,&#184;           > 50 71 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B82C3E58B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001B82C3E78B0, 16 bytes long.
 Data: <  =,&#184;           > 18 12 3D 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B82C3E0C90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001B82C3E7680, 16 bytes long.
 Data: <&#240; =,&#184;           > F0 11 3D 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B82C3E7DB0, 16 bytes long.
 Data: <&#200; =,&#184;           > C8 11 3D 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B82C3E79A0, 16 bytes long.
 Data: <&#160; =,&#184;           > A0 11 3D 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B82C3E7A40, 16 bytes long.
 Data: <x =,&#184;           > 78 11 3D 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B82C3E81C0, 16 bytes long.
 Data: <P =,&#184;           > 50 11 3D 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B82C3E7FE0, 16 bytes long.
 Data: <( =,&#184;           > 28 11 3D 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B82C3E1350, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001B82C3E7400, 16 bytes long.
 Data: <  =,&#184;           > 00 11 3D 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B82C3D1100, 320 bytes long.
 Data: < t>,&#184;   P >,&#184;   > 00 74 3E 2C B8 01 00 00 50 13 3E 2C B8 01 00 00 
{277} normal block at 0x000001B82C3E7860, 16 bytes long.
 Data: <0q>,&#184;           > 30 71 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B82C3E79F0, 16 bytes long.
 Data: < q>,&#184;           > 08 71 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B82C3E0DB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001B82C3E7810, 16 bytes long.
 Data: <&#224;p>,&#184;           > E0 70 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B82C3E12F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001B82C3E7770, 16 bytes long.
 Data: <(p>,&#184;           > 28 70 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B82C3E76D0, 16 bytes long.
 Data: < p>,&#184;           > 00 70 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B82C3E7630, 16 bytes long.
 Data: <&#216;o>,&#184;           > D8 6F 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B82C3E77C0, 16 bytes long.
 Data: <&#176;o>,&#184;           > B0 6F 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B82C3E7D60, 16 bytes long.
 Data: < o>,&#184;           > 88 6F 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B82C3DF390, 16 bytes long.
 Data: <`o>,&#184;           > 60 6F 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B82C3DF3E0, 16 bytes long.
 Data: < Y>,&#184;           > 20 59 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B82C3E5920, 40 bytes long.
 Data: <&#224;&#243;=,&#184;    &#174; .&#184;   > E0 F3 3D 2C B8 01 00 00 10 AE 13 2E B8 01 00 00 
{263} normal block at 0x000001B82C3DF340, 16 bytes long.
 Data: <@o>,&#184;           > 40 6F 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B82C3DF2A0, 16 bytes long.
 Data: < o>,&#184;           > 18 6F 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B82C3E0FF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001B82C3DF200, 16 bytes long.
 Data: <&#240;n>,&#184;           > F0 6E 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B82C3E6EF0, 992 bytes long.
 Data: < &#242;=,&#184;   &#240; >,&#184;   > 00 F2 3D 2C B8 01 00 00 F0 0F 3E 2C B8 01 00 00 
{95} normal block at 0x000001B82C3E0F90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001B82C3DFD40, 16 bytes long.
 Data: < Z>,&#184;           > 00 5A 3E 2C B8 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B82C3E5A00, 40 bytes long.
 Data: <@&#253;=,&#184;     >,&#184;   > 40 FD 3D 2C B8 01 00 00 90 0F 3E 2C B8 01 00 00 
{72} normal block at 0x000001B82C3DFA70, 16 bytes long.
 Data: < &#234;&#130;&#156;&#246;           > 80 EA 82 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B82C3DFD90, 16 bytes long.
 Data: <@&#233;&#130;&#156;&#246;           > 40 E9 82 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B82C3DFE80, 16 bytes long.
 Data: <&#248;W &#156;&#246;           > F8 57 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B82C3DF660, 16 bytes long.
 Data: <&#216;W &#156;&#246;           > D8 57 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B82C3DF4D0, 16 bytes long.
 Data: <P  &#156;&#246;           > 50 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B82C3DF520, 16 bytes long.
 Data: <0  &#156;&#246;           > 30 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B82C3DF070, 16 bytes long.
 Data: <&#224;  &#156;&#246;           > E0 02 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B82C3DF020, 16 bytes long.
 Data: <   &#156;&#246;           > 10 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B82C3DFE30, 16 bytes long.
 Data: <p  &#156;&#246;           > 70 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B82C3DFA20, 16 bytes long.
 Data: < &#192;}&#156;&#246;           > 18 C0 7D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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