Task 38649767

Name test_788-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND4436_0
Workunit 31594346
Created 23 Oct 2026, 22:03:13 UTC
Sent 23 Oct 2026, 22:15:48 UTC
Report deadline 28 Oct 2026, 22:15:48 UTC
Received 24 Oct 2026, 5:14:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604846
Run time 44 min 59 sec
CPU time 42 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.87 MB
Peak swap size 9.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:30:35 (8640): wrapper (7.9.26016): starting
23:30:35 (8640): 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
23:30:36 (8640): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:30:36 (8640): 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\13\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\13\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
00:13:53 (8640): C:/Windows/system32/cmd.exe exited; CPU time 2562.921875
00:13:53 (8640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 47017273 bytes.
Dumping objects ->
{3835194} normal block at 0x000002675ADE1C90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000002675ADE1C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000002675ADE1520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x0000026759126250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x0000026759125FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000002675AE2DA20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x00000267591224C0, 8 bytes long.
 Data: <  	Yg   > 00 00 09 59 67 02 00 00 
{3833957} normal block at 0x00000267591220B0, 8 bytes long.
 Data: <&#176;&#246; Yg   > B0 F6 10 59 67 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026759116100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026759117160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002675912A800, 16 bytes long.
 Data: <x&#178; Yg           > 78 B2 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002675912A7B0, 16 bytes long.
 Data: <P&#178; Yg           > 50 B2 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026759124270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002675912A2B0, 16 bytes long.
 Data: <(&#178; Yg           > 28 B2 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002675912AA30, 16 bytes long.
 Data: < &#178; Yg           > 00 B2 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002675912A9E0, 16 bytes long.
 Data: <&#216;&#177; Yg           > D8 B1 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026759129FE0, 16 bytes long.
 Data: <&#176;&#177; Yg           > B0 B1 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026759125D10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002675912A530, 16 bytes long.
 Data: <&#168;7 Yg           > A8 37 11 59 67 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000267591238B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002675912A990, 16 bytes long.
 Data: < 7 Yg           > 80 37 11 59 67 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002675912AB70, 16 bytes long.
 Data: <X7 Yg           > 58 37 11 59 67 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026759129F90, 16 bytes long.
 Data: <07 Yg           > 30 37 11 59 67 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002675912A4E0, 16 bytes long.
 Data: < 7 Yg           > 08 37 11 59 67 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002675912A760, 16 bytes long.
 Data: <&#224;6 Yg           > E0 36 11 59 67 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002675912AA80, 16 bytes long.
 Data: <&#184;6 Yg           > B8 36 11 59 67 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026759123850, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002675912A3F0, 16 bytes long.
 Data: < 6 Yg           > 90 36 11 59 67 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026759113690, 320 bytes long.
 Data: <&#240;&#163; Yg   P8 Yg   > F0 A3 12 59 67 02 00 00 50 38 12 59 67 02 00 00 
{274} normal block at 0x000002675912A6C0, 16 bytes long.
 Data: < &#177; Yg           > 90 B1 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002675912A030, 16 bytes long.
 Data: <h&#177; Yg           > 68 B1 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026759123910, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002675912AB20, 16 bytes long.
 Data: <@&#177; Yg           > 40 B1 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026759123BB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002675912A300, 16 bytes long.
 Data: < &#176; Yg           > 88 B0 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002675912A260, 16 bytes long.
 Data: <`&#176; Yg           > 60 B0 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002675912A850, 16 bytes long.
 Data: <8&#176; Yg           > 38 B0 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002675912AE90, 16 bytes long.
 Data: < &#176; Yg           > 10 B0 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002675912A350, 16 bytes long.
 Data: <&#232;&#175; Yg           > E8 AF 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002675912ADF0, 16 bytes long.
 Data: <&#192;&#175; Yg           > C0 AF 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002675912A940, 16 bytes long.
 Data: <pa Yg           > 70 61 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026759126170, 40 bytes long.
 Data: <@&#169; Yg    &#218;&#226;Zg   > 40 A9 12 59 67 02 00 00 20 DA E2 5A 67 02 00 00 
{260} normal block at 0x000002675912AE40, 16 bytes long.
 Data: <&#160;&#175; Yg           > A0 AF 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002675912AD00, 16 bytes long.
 Data: <x&#175; Yg           > 78 AF 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026759123CD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002675912A670, 16 bytes long.
 Data: <P&#175; Yg           > 50 AF 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002675912AF50, 992 bytes long.
 Data: <p&#166; Yg   &#208;< Yg   > 70 A6 12 59 67 02 00 00 D0 3C 12 59 67 02 00 00 
{92} normal block at 0x0000026759123A30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000026759122010, 16 bytes long.
 Data: < ` Yg           > 90 60 12 59 67 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000026759126090, 40 bytes long.
 Data: <   Yg   0: Yg   > 10 20 12 59 67 02 00 00 30 3A 12 59 67 02 00 00 
{69} normal block at 0x0000026759121CA0, 16 bytes long.
 Data: < &#234;^&#184;&#247;           > 80 EA 5E B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026759121F70, 16 bytes long.
 Data: <@&#233;^&#184;&#247;           > 40 E9 5E B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026759121930, 16 bytes long.
 Data: <&#248;W[&#184;&#247;           > F8 57 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026759121E30, 16 bytes long.
 Data: <&#216;W[&#184;&#247;           > D8 57 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026759121890, 16 bytes long.
 Data: <P [&#184;&#247;           > 50 04 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026759121ED0, 16 bytes long.
 Data: <0 [&#184;&#247;           > 30 04 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026759122470, 16 bytes long.
 Data: <&#224; [&#184;&#247;           > E0 02 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026759121F20, 16 bytes long.
 Data: <  [&#184;&#247;           > 10 04 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026759121BB0, 16 bytes long.
 Data: <p [&#184;&#247;           > 70 04 5B B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026759121CF0, 16 bytes long.
 Data: < &#192;Y&#184;&#247;           > 18 C0 59 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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