Task 38683921

Name test_823-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND6152_0
Workunit 31625458
Created 27 Oct 2026, 13:55:04 UTC
Sent 27 Oct 2026, 13:55:07 UTC
Report deadline 1 Nov 2026, 13:55:07 UTC
Received 27 Oct 2026, 14:10:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652094
Run time 15 min
CPU time 14 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 769.00 MB
Peak swap size 13.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
14:55:45 (57244): wrapper (7.9.26016): starting
14:55:45 (57244): 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
14:55:46 (57244): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:55:46 (57244): 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
15:10:11 (57244): C:/Windows/system32/cmd.exe exited; CPU time 851.843750
15:10:11 (57244): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 21025482 bytes.
Dumping objects ->
{3835546} normal block at 0x000001DAE13A4A50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000001DAE13A49E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000001DAE13A4AC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835513} normal block at 0x000001DAE13A4900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000001DAE13A4890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835471} normal block at 0x000001DAE30E4520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x000001DAE30FD2A0, 85 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) : {3835457} normal block at 0x000001DAE139F170, 8 bytes long.
 Data: <  &#225;&#226;&#218;   > 00 00 E1 E2 DA 01 00 00 
{3834685} normal block at 0x000001DAE30FBC20, 85 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 0x000001DAE139EE50, 8 bytes long.
 Data: <&#160;x &#227;&#218;   > A0 78 13 E3 DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DAE13A0EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DAE1396500, 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 0x000001DAE13A5540, 16 bytes long.
 Data: <Xe:&#225;&#218;           > 58 65 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DAE13A6030, 16 bytes long.
 Data: <0e:&#225;&#218;           > 30 65 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DAE139FCD0, 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 0x000001DAE13A54A0, 16 bytes long.
 Data: < e:&#225;&#218;           > 08 65 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DAE13A5B80, 16 bytes long.
 Data: <&#224;d:&#225;&#218;           > E0 64 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DAE13A5450, 16 bytes long.
 Data: <&#184;d:&#225;&#218;           > B8 64 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DAE13A55E0, 16 bytes long.
 Data: < d:&#225;&#218;           > 90 64 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DAE13A4BA0, 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 0x000001DAE13A5D10, 16 bytes long.
 Data: <  9&#225;&#218;           > 08 8F 39 E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DAE139FF70, 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 0x000001DAE13A57C0, 16 bytes long.
 Data: <&#224;&#142;9&#225;&#218;           > E0 8E 39 E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DAE13A5810, 16 bytes long.
 Data: <&#184;&#142;9&#225;&#218;           > B8 8E 39 E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DAE13A5FE0, 16 bytes long.
 Data: < &#142;9&#225;&#218;           > 90 8E 39 E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DAE13A5BD0, 16 bytes long.
 Data: <h&#142;9&#225;&#218;           > 68 8E 39 E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DAE13A5770, 16 bytes long.
 Data: <@&#142;9&#225;&#218;           > 40 8E 39 E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DAE13A5630, 16 bytes long.
 Data: < &#142;9&#225;&#218;           > 18 8E 39 E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DAE139FEB0, 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 0x000001DAE13A5C70, 16 bytes long.
 Data: <&#240; 9&#225;&#218;           > F0 8D 39 E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DAE1398DF0, 320 bytes long.
 Data: <p\:&#225;&#218;   &#176;&#254;9&#225;&#218;   > 70 5C 3A E1 DA 01 00 00 B0 FE 39 E1 DA 01 00 00 
{276} normal block at 0x000001DAE13A5950, 16 bytes long.
 Data: <pd:&#225;&#218;           > 70 64 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DAE13A5A90, 16 bytes long.
 Data: <Hd:&#225;&#218;           > 48 64 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DAE139FBB0, 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 0x000001DAE13A5CC0, 16 bytes long.
 Data: < d:&#225;&#218;           > 20 64 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DAE139F9D0, 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 0x000001DAE13A5A40, 16 bytes long.
 Data: <hc:&#225;&#218;           > 68 63 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DAE13A56D0, 16 bytes long.
 Data: <@c:&#225;&#218;           > 40 63 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DAE13A5590, 16 bytes long.
 Data: < c:&#225;&#218;           > 18 63 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DAE13A5EA0, 16 bytes long.
 Data: <&#240;b:&#225;&#218;           > F0 62 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DAE13A5860, 16 bytes long.
 Data: <&#200;b:&#225;&#218;           > C8 62 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DAE13A5F90, 16 bytes long.
 Data: <&#160;b:&#225;&#218;           > A0 62 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DAE13A59A0, 16 bytes long.
 Data: <&#176;G:&#225;&#218;           > B0 47 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DAE13A47B0, 40 bytes long.
 Data: <&#160;Y:&#225;&#218;    E &#227;&#218;   > A0 59 3A E1 DA 01 00 00 20 45 0E E3 DA 01 00 00 
{262} normal block at 0x000001DAE13A5E50, 16 bytes long.
 Data: < b:&#225;&#218;           > 80 62 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DAE13A54F0, 16 bytes long.
 Data: <Xb:&#225;&#218;           > 58 62 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DAE13A0090, 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 0x000001DAE13A5F40, 16 bytes long.
 Data: <0b:&#225;&#218;           > 30 62 3A E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DAE13A6230, 992 bytes long.
 Data: <@_:&#225;&#218;     :&#225;&#218;   > 40 5F 3A E1 DA 01 00 00 90 00 3A E1 DA 01 00 00 
{94} normal block at 0x000001DAE139FA30, 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 0x000001DAE139EB30, 16 bytes long.
 Data: <p&#238;8&#225;&#218;           > 70 EE 38 E1 DA 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001DAE138EE70, 40 bytes long.
 Data: <0&#235;9&#225;&#218;   0&#250;9&#225;&#218;   > 30 EB 39 E1 DA 01 00 00 30 FA 39 E1 DA 01 00 00 
{71} normal block at 0x000001DAE139EF90, 16 bytes long.
 Data: < &#234;w&#175;&#247;           > 80 EA 77 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DAE139F3F0, 16 bytes long.
 Data: <@&#233;w&#175;&#247;           > 40 E9 77 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DAE139E9F0, 16 bytes long.
 Data: <&#248;Wt&#175;&#247;           > F8 57 74 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DAE139EAE0, 16 bytes long.
 Data: <&#216;Wt&#175;&#247;           > D8 57 74 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DAE139F440, 16 bytes long.
 Data: <P t&#175;&#247;           > 50 04 74 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DAE139E9A0, 16 bytes long.
 Data: <0 t&#175;&#247;           > 30 04 74 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DAE139EFE0, 16 bytes long.
 Data: <&#224; t&#175;&#247;           > E0 02 74 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DAE139E950, 16 bytes long.
 Data: <  t&#175;&#247;           > 10 04 74 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DAE139EA90, 16 bytes long.
 Data: <p t&#175;&#247;           > 70 04 74 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DAE139F670, 16 bytes long.
 Data: < &#192;r&#175;&#247;           > 18 C0 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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