Task 38670850

Name test_88-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND1073_0
Workunit 31613077
Created 25 Oct 2026, 18:44:38 UTC
Sent 25 Oct 2026, 18:44:50 UTC
Report deadline 30 Oct 2026, 18:44:50 UTC
Received 25 Oct 2026, 19:22:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 429162
Run time 37 min 26 sec
CPU time 35 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,278.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.68 MB
Peak swap size 3.85 GB
Peak disk usage 4.12 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:46:29 (2924): wrapper (7.9.26016): starting
19:46:29 (2924): 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
19:46:30 (2924): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:46:30 (2924): 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 'D:\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 'D:\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
20:22:29 (2924): C:/Windows/system32/cmd.exe exited; CPU time 2118.390625
20:22:29 (2924): 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: 35315112 bytes.
Dumping objects ->
{3835280} normal block at 0x000001B43BBC0990, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001B43BBC0AE0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001B43BBC1020, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x000001B43BBC0840, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001B43BBC08B0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x000001B43BC9D980, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000001B43BC9F0F0, 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) : {3835191} normal block at 0x000001B43A138590, 8 bytes long.
 Data: <   :&#180;   > 00 00 11 3A B4 01 00 00 
{3834566} normal block at 0x000001B43BC9EFB0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001B43A138540, 8 bytes long.
 Data: <&#192;&#178; :&#180;   > C0 B2 12 3A B4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B43A142B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B43A12BBB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001B43A144520, 16 bytes long.
 Data: <xP :&#180;           > 78 50 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B43A1444D0, 16 bytes long.
 Data: <PP :&#180;           > 50 50 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B43A13D150, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001B43A144480, 16 bytes long.
 Data: <(P :&#180;           > 28 50 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B43A144250, 16 bytes long.
 Data: < P :&#180;           > 00 50 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B43A144430, 16 bytes long.
 Data: <&#216;O :&#180;           > D8 4F 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B43A1443E0, 16 bytes long.
 Data: <&#176;O :&#180;           > B0 4F 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B43A13D800, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001B43A143CB0, 16 bytes long.
 Data: <(h :&#180;           > 28 68 12 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B43A13D1B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001B43A143B70, 16 bytes long.
 Data: < h :&#180;           > 00 68 12 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B43A1441B0, 16 bytes long.
 Data: <&#216;g :&#180;           > D8 67 12 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B43A144160, 16 bytes long.
 Data: <&#176;g :&#180;           > B0 67 12 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B43A144110, 16 bytes long.
 Data: < g :&#180;           > 88 67 12 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B43A143EE0, 16 bytes long.
 Data: <`g :&#180;           > 60 67 12 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B43A143DA0, 16 bytes long.
 Data: <8g :&#180;           > 38 67 12 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B43A13C9D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001B43A143C60, 16 bytes long.
 Data: < g :&#180;           > 10 67 12 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B43A126710, 320 bytes long.
 Data: <`< :&#180;   &#208;&#201; :&#180;   > 60 3C 14 3A B4 01 00 00 D0 C9 13 3A B4 01 00 00 
{275} normal block at 0x000001B43A144700, 16 bytes long.
 Data: < O :&#180;           > 90 4F 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B43A143B20, 16 bytes long.
 Data: <hO :&#180;           > 68 4F 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B43A13C790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001B43A144390, 16 bytes long.
 Data: <@O :&#180;           > 40 4F 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B43A13CEB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001B43A143C10, 16 bytes long.
 Data: < N :&#180;           > 88 4E 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B43A1442A0, 16 bytes long.
 Data: <`N :&#180;           > 60 4E 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B43A144570, 16 bytes long.
 Data: <8N :&#180;           > 38 4E 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B43A143D50, 16 bytes long.
 Data: < N :&#180;           > 10 4E 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B43A143AD0, 16 bytes long.
 Data: <&#232;M :&#180;           > E8 4D 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B43A143F80, 16 bytes long.
 Data: <&#192;M :&#180;           > C0 4D 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B43A143BC0, 16 bytes long.
 Data: < &#215; :&#180;           > 90 D7 13 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B43A13D790, 40 bytes long.
 Data: <&#192;; :&#180;    &#217;&#201;;&#180;   > C0 3B 14 3A B4 01 00 00 80 D9 C9 3B B4 01 00 00 
{261} normal block at 0x000001B43A1440C0, 16 bytes long.
 Data: <&#160;M :&#180;           > A0 4D 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B43A143A80, 16 bytes long.
 Data: <xM :&#180;           > 78 4D 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B43A13D330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001B43A143990, 16 bytes long.
 Data: <PM :&#180;           > 50 4D 14 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B43A144D50, 992 bytes long.
 Data: < 9 :&#180;   0&#211; :&#180;   > 90 39 14 3A B4 01 00 00 30 D3 13 3A B4 01 00 00 
{93} normal block at 0x000001B43A13D030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001B43A137F50, 16 bytes long.
 Data: <&#208;&#213; :&#180;           > D0 D5 13 3A B4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B43A13D5D0, 40 bytes long.
 Data: <P  :&#180;   0&#208; :&#180;   > 50 7F 13 3A B4 01 00 00 30 D0 13 3A B4 01 00 00 
{70} normal block at 0x000001B43A1385E0, 16 bytes long.
 Data: < &#234;&#221;}&#246;           > 80 EA DD 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B43A137E10, 16 bytes long.
 Data: <@&#233;&#221;}&#246;           > 40 E9 DD 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B43A138270, 16 bytes long.
 Data: <&#248;W&#218;}&#246;           > F8 57 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B43A137C30, 16 bytes long.
 Data: <&#216;W&#218;}&#246;           > D8 57 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B43A1378C0, 16 bytes long.
 Data: <P &#218;}&#246;           > 50 04 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B43A137AF0, 16 bytes long.
 Data: <0 &#218;}&#246;           > 30 04 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B43A137EB0, 16 bytes long.
 Data: <&#224; &#218;}&#246;           > E0 02 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B43A137870, 16 bytes long.
 Data: <  &#218;}&#246;           > 10 04 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B43A1377D0, 16 bytes long.
 Data: <p &#218;}&#246;           > 70 04 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B43A1379B0, 16 bytes long.
 Data: < &#192;&#216;}&#246;           > 18 C0 D8 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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