Task 38656416

Name test_233-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND7793_0
Workunit 31600144
Created 24 Oct 2026, 10:36:47 UTC
Sent 24 Oct 2026, 10:36:56 UTC
Report deadline 29 Oct 2026, 10:36:56 UTC
Received 24 Oct 2026, 11:22:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631893
Run time 28 min
CPU time 26 min 27 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,670.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.66 MB
Peak swap size 9.89 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:55:47 (24052): wrapper (7.9.26016): starting
05:55:47 (24052): 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
05:55:48 (24052): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:55:48 (24052): 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\1\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\1\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
06:22:20 (24052): C:/Windows/system32/cmd.exe exited; CPU time 1587.343750
06:22:20 (24052): 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: 26162563 bytes.
Dumping objects ->
{3835441} normal block at 0x00000229ECDD1270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x00000229ECDD0DA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x00000229EB008170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835408} normal block at 0x00000229EB008020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835397} normal block at 0x00000229EB007FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835366} normal block at 0x00000229ECE1B930, 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) : {3835353} normal block at 0x00000229EB001C10, 8 bytes long.
 Data: <  L&#235;)   > 00 00 4C EB 29 02 00 00 
{3833965} normal block at 0x00000229EB0019E0, 8 bytes long.
 Data: <&#224;&#134;&#231;&#236;)   > E0 86 E7 EC 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000229EAFFD700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000229EAFF6390, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000229EB009C60, 16 bytes long.
 Data: < &#174; &#235;)           > 08 AE 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000229EB00A890, 16 bytes long.
 Data: <&#224;&#173; &#235;)           > E0 AD 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000229EB003DE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000229EB00A110, 16 bytes long.
 Data: <&#184;&#173; &#235;)           > B8 AD 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000229EB00A430, 16 bytes long.
 Data: < &#173; &#235;)           > 90 AD 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000229EB00A840, 16 bytes long.
 Data: <h&#173; &#235;)           > 68 AD 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000229EB00AA70, 16 bytes long.
 Data: <@&#173; &#235;)           > 40 AD 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000229EB007D10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000229EB00A250, 16 bytes long.
 Data: <h&#247;&#254;&#234;)           > 68 F7 FE EA 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000229EB003CC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000229EB00A750, 16 bytes long.
 Data: <@&#247;&#254;&#234;)           > 40 F7 FE EA 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000229EB00A070, 16 bytes long.
 Data: < &#247;&#254;&#234;)           > 18 F7 FE EA 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000229EB00A9D0, 16 bytes long.
 Data: <&#240;&#246;&#254;&#234;)           > F0 F6 FE EA 29 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000229EB00A3E0, 16 bytes long.
 Data: <&#200;&#246;&#254;&#234;)           > C8 F6 FE EA 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000229EB00A700, 16 bytes long.
 Data: <&#160;&#246;&#254;&#234;)           > A0 F6 FE EA 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000229EB009D50, 16 bytes long.
 Data: <x&#246;&#254;&#234;)           > 78 F6 FE EA 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000229EB004080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000229EB00A020, 16 bytes long.
 Data: <P&#246;&#254;&#234;)           > 50 F6 FE EA 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000229EAFEF650, 320 bytes long.
 Data: < &#160; &#235;)    @ &#235;)   > 20 A0 00 EB 29 02 00 00 80 40 00 EB 29 02 00 00 
{278} normal block at 0x00000229EB00A660, 16 bytes long.
 Data: < &#173; &#235;)           > 20 AD 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000229EB00A610, 16 bytes long.
 Data: <&#248;&#172; &#235;)           > F8 AC 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000229EB0045C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000229EB009C10, 16 bytes long.
 Data: <&#208;&#172; &#235;)           > D0 AC 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000229EB004020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000229EB00A0C0, 16 bytes long.
 Data: < &#172; &#235;)           > 18 AC 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000229EB00A1B0, 16 bytes long.
 Data: <&#240;&#171; &#235;)           > F0 AB 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000229EB00A570, 16 bytes long.
 Data: <&#200;&#171; &#235;)           > C8 AB 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000229EB009FD0, 16 bytes long.
 Data: <&#160;&#171; &#235;)           > A0 AB 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000229EB00A8E0, 16 bytes long.
 Data: <x&#171; &#235;)           > 78 AB 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000229EB00AA20, 16 bytes long.
 Data: <P&#171; &#235;)           > 50 AB 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000229EB00A980, 16 bytes long.
 Data: <&#224;  &#235;)           > E0 81 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000229EB0081E0, 40 bytes long.
 Data: < &#169; &#235;)   0&#185;&#225;&#236;)   > 80 A9 00 EB 29 02 00 00 30 B9 E1 EC 29 02 00 00 
{264} normal block at 0x00000229EB00A2A0, 16 bytes long.
 Data: <0&#171; &#235;)           > 30 AB 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000229EB00A7F0, 16 bytes long.
 Data: < &#171; &#235;)           > 08 AB 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000229EB003C60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000229EB009B70, 16 bytes long.
 Data: <&#224;&#170; &#235;)           > E0 AA 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000229EB00AAE0, 992 bytes long.
 Data: <p&#155; &#235;)   `< &#235;)   > 70 9B 00 EB 29 02 00 00 60 3C 00 EB 29 02 00 00 
{96} normal block at 0x00000229EB004800, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000229EB001BC0, 16 bytes long.
 Data: <&#240;} &#235;)           > F0 7D 00 EB 29 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000229EB007DF0, 40 bytes long.
 Data: <&#192;  &#235;)    H &#235;)   > C0 1B 00 EB 29 02 00 00 00 48 00 EB 29 02 00 00 
{73} normal block at 0x00000229EB0022A0, 16 bytes long.
 Data: < &#234; G&#246;           > 80 EA 17 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000229EB002250, 16 bytes long.
 Data: <@&#233; G&#246;           > 40 E9 17 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000229EB001D50, 16 bytes long.
 Data: <&#248;W G&#246;           > F8 57 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000229EB001B70, 16 bytes long.
 Data: <&#216;W G&#246;           > D8 57 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000229EB002070, 16 bytes long.
 Data: <P  G&#246;           > 50 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000229EB002660, 16 bytes long.
 Data: <0  G&#246;           > 30 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000229EB002570, 16 bytes long.
 Data: <&#224;  G&#246;           > E0 02 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000229EB002340, 16 bytes long.
 Data: <   G&#246;           > 10 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000229EB001AD0, 16 bytes long.
 Data: <p  G&#246;           > 70 04 14 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000229EB001A30, 16 bytes long.
 Data: < &#192; G&#246;           > 18 C0 12 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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