Task 38699976

Name test_567-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND2937_0
Workunit 31640316
Created 6 Nov 2026, 11:41:05 UTC
Sent 6 Nov 2026, 11:41:09 UTC
Report deadline 11 Nov 2026, 11:41:09 UTC
Received 6 Nov 2026, 13:45:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603627
Run time 2 hours 3 min 37 sec
CPU time 2 hours 0 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,898.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.85 MB
Peak swap size 6.68 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:42:34 (1484): wrapper (7.9.26016): starting
12:42:34 (1484): 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
12:42:36 (1484): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:42:36 (1484): 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\15\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\15\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
14:44:54 (1484): C:/Windows/system32/cmd.exe exited; CPU time 7259.046875
14:44:54 (1484): 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: 133086161 bytes.
Dumping objects ->
{3835274} normal block at 0x0000020C1F2FCD10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x0000020C1F2FD330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x0000020C1F2D5DA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835241} normal block at 0x0000020C1F2D63C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000020C1F2D6190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835199} normal block at 0x0000020C20FC5690, 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) : {3835186} normal block at 0x0000020C1F2CED90, 8 bytes long.
 Data: <  w     > 00 00 77 1F 0C 02 00 00 
{3833975} normal block at 0x0000020C1F2CECA0, 8 bytes long.
 Data: <&#208;&#246;&#253;     > D0 F6 FD 20 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000020C1F2D1D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000020C1F2C7250, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000020C1F2D6D00, 16 bytes long.
 Data: <X~-             > 58 7E 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000020C1F2D76B0, 16 bytes long.
 Data: <0~-             > 30 7E 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020C1F2D1760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000020C1F2D7020, 16 bytes long.
 Data: < ~-             > 08 7E 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020C1F2D74D0, 16 bytes long.
 Data: <&#224;}-             > E0 7D 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020C1F2D79D0, 16 bytes long.
 Data: <&#184;}-             > B8 7D 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020C1F2D6B70, 16 bytes long.
 Data: < }-             > 90 7D 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020C1F2D5F60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000020C1F2D7430, 16 bytes long.
 Data: <  -             > 98 08 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020C1F2D1580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000020C1F2D72F0, 16 bytes long.
 Data: <p -             > 70 08 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020C1F2D6C60, 16 bytes long.
 Data: <H -             > 48 08 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020C1F2D72A0, 16 bytes long.
 Data: <  -             > 20 08 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020C1F2D77F0, 16 bytes long.
 Data: <&#248; -             > F8 07 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020C1F2D7200, 16 bytes long.
 Data: <&#208; -             > D0 07 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020C1F2D7980, 16 bytes long.
 Data: <&#168; -             > A8 07 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020C1F2D1520, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000020C1F2D71B0, 16 bytes long.
 Data: <  -             > 80 07 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020C1F2D0780, 320 bytes long.
 Data: <&#176;q-       -     > B0 71 2D 1F 0C 02 00 00 20 15 2D 1F 0C 02 00 00 
{283} normal block at 0x0000020C1F2D7250, 16 bytes long.
 Data: <p}-             > 70 7D 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020C1F2D6E90, 16 bytes long.
 Data: <H}-             > 48 7D 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020C1F2D1460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000020C1F2D7890, 16 bytes long.
 Data: < }-             > 20 7D 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020C1F2D0FE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000020C1F2D73E0, 16 bytes long.
 Data: <h|-             > 68 7C 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020C1F2D7A70, 16 bytes long.
 Data: <@|-             > 40 7C 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020C1F2D6DF0, 16 bytes long.
 Data: < |-             > 18 7C 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020C1F2D7AC0, 16 bytes long.
 Data: <&#240;{-             > F0 7B 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020C1F2D6FD0, 16 bytes long.
 Data: <&#200;{-             > C8 7B 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020C1F2D7390, 16 bytes long.
 Data: <&#160;{-             > A0 7B 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020C1F2D7110, 16 bytes long.
 Data: <0d-             > 30 64 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020C1F2D6430, 40 bytes long.
 Data: < q-      V&#252;     > 10 71 2D 1F 0C 02 00 00 90 56 FC 20 0C 02 00 00 
{269} normal block at 0x0000020C1F2D7070, 16 bytes long.
 Data: < {-             > 80 7B 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020C1F2D6C10, 16 bytes long.
 Data: <X{-             > 58 7B 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020C1F2D14C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000020C1F2D70C0, 16 bytes long.
 Data: <0{-             > 30 7B 2D 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020C1F2D7B30, 992 bytes long.
 Data: <&#192;p-     &#192; -     > C0 70 2D 1F 0C 02 00 00 C0 14 2D 1F 0C 02 00 00 
{101} normal block at 0x0000020C1F2D0EC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000020C1F2CEC50, 16 bytes long.
 Data: < &#242;+             > 20 F2 2B 1F 0C 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000020C1F2BF220, 40 bytes long.
 Data: <P&#236;,     &#192; -     > 50 EC 2C 1F 0C 02 00 00 C0 0E 2D 1F 0C 02 00 00 
{78} normal block at 0x0000020C1F2CEE80, 16 bytes long.
 Data: < &#234;&#165;L&#246;           > 80 EA A5 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000020C1F2CE610, 16 bytes long.
 Data: <@&#233;&#165;L&#246;           > 40 E9 A5 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000020C1F2CE890, 16 bytes long.
 Data: <&#248;W&#162;L&#246;           > F8 57 A2 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000020C1F2CE390, 16 bytes long.
 Data: <&#216;W&#162;L&#246;           > D8 57 A2 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020C1F2CE430, 16 bytes long.
 Data: <P &#162;L&#246;           > 50 04 A2 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020C1F2CF010, 16 bytes long.
 Data: <0 &#162;L&#246;           > 30 04 A2 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020C1F2CEE30, 16 bytes long.
 Data: <&#224; &#162;L&#246;           > E0 02 A2 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020C1F2CE110, 16 bytes long.
 Data: <  &#162;L&#246;           > 10 04 A2 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020C1F2CE750, 16 bytes long.
 Data: <p &#162;L&#246;           > 70 04 A2 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020C1F2CEDE0, 16 bytes long.
 Data: < &#192;&#160;L&#246;           > 18 C0 A0 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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