Task 38677685

Name test_580-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND8245_0
Workunit 31619547
Created 26 Oct 2026, 15:05:32 UTC
Sent 26 Oct 2026, 15:05:36 UTC
Report deadline 31 Oct 2026, 15:05:36 UTC
Received 26 Oct 2026, 16:30:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654663
Run time 22 min 39 sec
CPU time 18 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 82,578.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.91 MB
Peak swap size 8.62 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:09:01 (34212): wrapper (7.9.26016): starting
17:09:01 (34212): 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
17:09:02 (34212): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:09:02 (34212): 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
17:30:18 (34212): C:/Windows/system32/cmd.exe exited; CPU time 1101.468750
17:30:18 (34212): 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: 28267841 bytes.
Dumping objects ->
{3835219} normal block at 0x00000209D15F86A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x00000209D15F87F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x00000209D15F8D30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x00000209D15F8780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x00000209CF785320, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x00000209D1608200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x00000209D161F700, 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) : {3835130} normal block at 0x00000209CF77DD50, 8 bytes long.
 Data: <  &#196;&#207;	   > 00 00 C4 CF 09 02 00 00 
{3834536} normal block at 0x00000209D161F7B0, 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 0x00000209CF77E700, 8 bytes long.
 Data: <&#208;Ix&#207;	   > D0 49 78 CF 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000209CF781970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000209CF7766D0, 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 0x00000209CF785E20, 16 bytes long.
 Data: <&#184;px&#207;	           > B8 70 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000209CF786500, 16 bytes long.
 Data: < px&#207;	           > 90 70 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000209CF780280, 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 0x00000209CF786D20, 16 bytes long.
 Data: <hpx&#207;	           > 68 70 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000209CF786820, 16 bytes long.
 Data: <@px&#207;	           > 40 70 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000209CF786A00, 16 bytes long.
 Data: < px&#207;	           > 18 70 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000209CF786AF0, 16 bytes long.
 Data: <&#240;ox&#207;	           > F0 6F 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000209CF785080, 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 0x00000209CF7865F0, 16 bytes long.
 Data: < &#142;w&#207;	           > 98 8E 77 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000209CF7807C0, 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 0x00000209CF786C80, 16 bytes long.
 Data: <p&#142;w&#207;	           > 70 8E 77 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000209CF785F10, 16 bytes long.
 Data: <H&#142;w&#207;	           > 48 8E 77 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000209CF786960, 16 bytes long.
 Data: < &#142;w&#207;	           > 20 8E 77 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000209CF786370, 16 bytes long.
 Data: <&#248; w&#207;	           > F8 8D 77 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000209CF786A50, 16 bytes long.
 Data: <&#208; w&#207;	           > D0 8D 77 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209CF7865A0, 16 bytes long.
 Data: <&#168; w&#207;	           > A8 8D 77 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000209CF77F9E0, 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 0x00000209CF785FB0, 16 bytes long.
 Data: <  w&#207;	           > 80 8D 77 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000209CF778D80, 320 bytes long.
 Data: <&#176;_x&#207;	   &#224;&#249;w&#207;	   > B0 5F 78 CF 09 02 00 00 E0 F9 77 CF 09 02 00 00 
{276} normal block at 0x00000209CF7861E0, 16 bytes long.
 Data: <&#208;ox&#207;	           > D0 6F 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000209CF7862D0, 16 bytes long.
 Data: <&#168;ox&#207;	           > A8 6F 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000209CF780640, 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 0x00000209CF7867D0, 16 bytes long.
 Data: < ox&#207;	           > 80 6F 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000209CF7805E0, 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 0x00000209CF786AA0, 16 bytes long.
 Data: <&#200;nx&#207;	           > C8 6E 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000209CF785DD0, 16 bytes long.
 Data: <&#160;nx&#207;	           > A0 6E 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000209CF7869B0, 16 bytes long.
 Data: <xnx&#207;	           > 78 6E 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000209CF786B90, 16 bytes long.
 Data: <Pnx&#207;	           > 50 6E 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000209CF786910, 16 bytes long.
 Data: <(nx&#207;	           > 28 6E 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000209CF786690, 16 bytes long.
 Data: < nx&#207;	           > 00 6E 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000209CF786140, 16 bytes long.
 Data: < Px&#207;	           > 10 50 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000209CF785010, 40 bytes long.
 Data: <@ax&#207;	    &#130;`&#209;	   > 40 61 78 CF 09 02 00 00 00 82 60 D1 09 02 00 00 
{262} normal block at 0x00000209CF786C30, 16 bytes long.
 Data: <&#224;mx&#207;	           > E0 6D 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000209CF786550, 16 bytes long.
 Data: <&#184;mx&#207;	           > B8 6D 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000209CF77FD40, 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 0x00000209CF786B40, 16 bytes long.
 Data: < mx&#207;	           > 90 6D 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000209CF786D90, 992 bytes long.
 Data: <@kx&#207;	   @&#253;w&#207;	   > 40 6B 78 CF 09 02 00 00 40 FD 77 CF 09 02 00 00 
{94} normal block at 0x00000209CF7801C0, 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 0x00000209CF77E6B0, 16 bytes long.
 Data: <&#176;Rx&#207;	           > B0 52 78 CF 09 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000209CF7852B0, 40 bytes long.
 Data: <&#176;&#230;w&#207;	   &#192; x&#207;	   > B0 E6 77 CF 09 02 00 00 C0 01 78 CF 09 02 00 00 
{71} normal block at 0x00000209CF77E2A0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 18 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000209CF77E390, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 18 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000209CF77DC60, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 15 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000209CF77E660, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 15 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000209CF77DE90, 16 bytes long.
 Data: <P   &#247;           > 50 04 15 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000209CF77DA80, 16 bytes long.
 Data: <0   &#247;           > 30 04 15 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000209CF77DC10, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 15 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000209CF77DAD0, 16 bytes long.
 Data: <    &#247;           > 10 04 15 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000209CF77DB70, 16 bytes long.
 Data: <p   &#247;           > 70 04 15 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000209CF77D990, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 13 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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