Task 38677976

Name test_215-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND1937_0
Workunit 31619822
Created 26 Oct 2026, 16:00:39 UTC
Sent 26 Oct 2026, 16:00:43 UTC
Report deadline 31 Oct 2026, 16:00:43 UTC
Received 26 Oct 2026, 17:21:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638078
Run time 20 min 25 sec
CPU time 16 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 51,075.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 813.29 MB
Peak swap size 10.09 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:01:17 (17812): wrapper (7.9.26016): starting
18:01:17 (17812): 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
18:01:18 (17812): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:01:18 (17812): 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\24\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\24\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
18:21:00 (17812): C:/Windows/system32/cmd.exe exited; CPU time 984.703125
18:21:00 (17812): 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: 26757474 bytes.
Dumping objects ->
{3835471} normal block at 0x0000019CC991A5C0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x0000019CC991AE80, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x0000019CC7A14CF0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835438} normal block at 0x0000019CC7A14BA0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x0000019CC7A14970, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835396} normal block at 0x0000019CC990BA20, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835385} normal block at 0x0000019CC991D880, 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) : {3835382} normal block at 0x0000019CC7A0DF10, 8 bytes long.
 Data: <  &#252;&#199;&#156;   > 00 00 FC C7 9C 01 00 00 
{3834663} normal block at 0x0000019CC991C160, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000019CC7A0DA60, 8 bytes long.
 Data: <&#176;B&#161;&#199;&#156;   > B0 42 A1 C7 9C 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000019CC7A11000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000019CC7A06210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000019CC7A15D30, 16 bytes long.
 Data: <&#248;g&#161;&#199;&#156;           > F8 67 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000019CC7A156F0, 16 bytes long.
 Data: <&#208;g&#161;&#199;&#156;           > D0 67 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019CC7A0F630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000019CC7A161E0, 16 bytes long.
 Data: <&#168;g&#161;&#199;&#156;           > A8 67 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019CC7A15600, 16 bytes long.
 Data: < g&#161;&#199;&#156;           > 80 67 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019CC7A155B0, 16 bytes long.
 Data: <Xg&#161;&#199;&#156;           > 58 67 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019CC7A156A0, 16 bytes long.
 Data: <0g&#161;&#199;&#156;           > 30 67 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019CC7A14EB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000019CC7A15BF0, 16 bytes long.
 Data: < &#184;&#159;&#199;&#156;           > 18 B8 9F C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019CC7A0F270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000019CC7A15A60, 16 bytes long.
 Data: <&#240;&#183;&#159;&#199;&#156;           > F0 B7 9F C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019CC7A15560, 16 bytes long.
 Data: <&#200;&#183;&#159;&#199;&#156;           > C8 B7 9F C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019CC7A16410, 16 bytes long.
 Data: <&#160;&#183;&#159;&#199;&#156;           > A0 B7 9F C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019CC7A162D0, 16 bytes long.
 Data: <x&#183;&#159;&#199;&#156;           > 78 B7 9F C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019CC7A160A0, 16 bytes long.
 Data: <P&#183;&#159;&#199;&#156;           > 50 B7 9F C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019CC7A16190, 16 bytes long.
 Data: <(&#183;&#159;&#199;&#156;           > 28 B7 9F C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019CC7A0F750, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000019CC7A15880, 16 bytes long.
 Data: < &#183;&#159;&#199;&#156;           > 00 B7 9F C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019CC79FB700, 320 bytes long.
 Data: < X&#161;&#199;&#156;   P&#247;&#160;&#199;&#156;   > 80 58 A1 C7 9C 01 00 00 50 F7 A0 C7 9C 01 00 00 
{280} normal block at 0x0000019CC7A16460, 16 bytes long.
 Data: < g&#161;&#199;&#156;           > 10 67 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019CC7A158D0, 16 bytes long.
 Data: <&#232;f&#161;&#199;&#156;           > E8 66 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019CC7A0F210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000019CC7A15C90, 16 bytes long.
 Data: <&#192;f&#161;&#199;&#156;           > C0 66 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019CC7A0F8D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000019CC7A16370, 16 bytes long.
 Data: < f&#161;&#199;&#156;           > 08 66 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019CC7A15EC0, 16 bytes long.
 Data: <&#224;e&#161;&#199;&#156;           > E0 65 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019CC7A163C0, 16 bytes long.
 Data: <&#184;e&#161;&#199;&#156;           > B8 65 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019CC7A16000, 16 bytes long.
 Data: < e&#161;&#199;&#156;           > 90 65 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019CC7A159C0, 16 bytes long.
 Data: <he&#161;&#199;&#156;           > 68 65 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019CC7A15CE0, 16 bytes long.
 Data: <@e&#161;&#199;&#156;           > 40 65 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019CC7A16140, 16 bytes long.
 Data: < O&#161;&#199;&#156;           > 90 4F A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019CC7A14F90, 40 bytes long.
 Data: <@a&#161;&#199;&#156;    &#186; &#201;&#156;   > 40 61 A1 C7 9C 01 00 00 20 BA 90 C9 9C 01 00 00 
{266} normal block at 0x0000019CC7A15FB0, 16 bytes long.
 Data: < e&#161;&#199;&#156;           > 20 65 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019CC7A15A10, 16 bytes long.
 Data: <&#248;d&#161;&#199;&#156;           > F8 64 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019CC7A0FB10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000019CC7A15790, 16 bytes long.
 Data: <&#208;d&#161;&#199;&#156;           > D0 64 A1 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019CC7A164D0, 992 bytes long.
 Data: < W&#161;&#199;&#156;    &#251;&#160;&#199;&#156;   > 90 57 A1 C7 9C 01 00 00 10 FB A0 C7 9C 01 00 00 
{98} normal block at 0x0000019CC7A0EF70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000019CC7A0D8D0, 16 bytes long.
 Data: < &#236;&#160;&#199;&#156;           > 20 EC A0 C7 9C 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000019CC7A0EC20, 40 bytes long.
 Data: <&#208;&#216;&#160;&#199;&#156;   p&#239;&#160;&#199;&#156;   > D0 D8 A0 C7 9C 01 00 00 70 EF A0 C7 9C 01 00 00 
{75} normal block at 0x0000019CC7A0DC40, 16 bytes long.
 Data: < &#234;j &#246;           > 80 EA 6A 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000019CC7A0DCE0, 16 bytes long.
 Data: <@&#233;j &#246;           > 40 E9 6A 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000019CC7A0D920, 16 bytes long.
 Data: <&#248;Wg &#246;           > F8 57 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000019CC7A0DAB0, 16 bytes long.
 Data: <&#216;Wg &#246;           > D8 57 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019CC7A0DD80, 16 bytes long.
 Data: <P g &#246;           > 50 04 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019CC7A0D830, 16 bytes long.
 Data: <0 g &#246;           > 30 04 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019CC7A0D9C0, 16 bytes long.
 Data: <&#224; g &#246;           > E0 02 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019CC7A0E190, 16 bytes long.
 Data: <  g &#246;           > 10 04 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019CC7A0E0A0, 16 bytes long.
 Data: <p g &#246;           > 70 04 67 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019CC7A0DB50, 16 bytes long.
 Data: < &#192;e &#246;           > 18 C0 65 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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