Task 38662117

Name test_1922-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4080_2
Workunit 31603646
Created 24 Oct 2026, 17:58:19 UTC
Sent 24 Oct 2026, 17:58:33 UTC
Report deadline 29 Oct 2026, 17:58:33 UTC
Received 24 Oct 2026, 20:23:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654477
Run time 47 min 26 sec
CPU time 42 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,184.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.49 MB
Peak swap size 6.75 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:35:09 (12312): wrapper (7.9.26016): starting
20:35:09 (12312): 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
20:35:11 (12312): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:35:11 (12312): 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
21:20:39 (12312): C:/Windows/system32/cmd.exe exited; CPU time 2536.500000
21:20:39 (12312): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 54477627 bytes.
Dumping objects ->
{3835270} normal block at 0x0000016E1A0A39A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000016E1A0A42D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000016E18404DB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000016E18404D40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000016E18404CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x0000016E1A0471A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000016E1A05F210, 102 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) : {3835181} normal block at 0x0000016E183FF2D0, 8 bytes long.
 Data: <  8 n   > 00 00 38 18 6E 01 00 00 
{3834562} normal block at 0x0000016E1A05E660, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000016E183FF7D0, 8 bytes long.
 Data: <&#176;&#227;&#241; n   > B0 E3 F1 19 6E 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000016E18400DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016E183F69E0, 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 0x0000016E184062D0, 16 bytes long.
 Data: <Hh@ n           > 48 68 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016E18405B50, 16 bytes long.
 Data: < h@ n           > 20 68 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016E183FFFC0, 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 0x0000016E18406050, 16 bytes long.
 Data: <&#248;g@ n           > F8 67 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016E184064B0, 16 bytes long.
 Data: <&#208;g@ n           > D0 67 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016E18406410, 16 bytes long.
 Data: <&#168;g@ n           > A8 67 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016E184059C0, 16 bytes long.
 Data: < g@ n           > 80 67 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016E18404E20, 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 0x0000016E18405880, 16 bytes long.
 Data: <&#232;&#231;? n           > E8 E7 3F 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016E18400200, 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 0x0000016E18405C40, 16 bytes long.
 Data: <&#192;&#231;? n           > C0 E7 3F 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016E18406460, 16 bytes long.
 Data: < &#231;? n           > 98 E7 3F 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016E18405B00, 16 bytes long.
 Data: <p&#231;? n           > 70 E7 3F 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016E18405920, 16 bytes long.
 Data: <H&#231;? n           > 48 E7 3F 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016E18405F10, 16 bytes long.
 Data: < &#231;? n           > 20 E7 3F 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016E184058D0, 16 bytes long.
 Data: <&#248;&#230;? n           > F8 E6 3F 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016E183FFC60, 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 0x0000016E18406000, 16 bytes long.
 Data: <&#208;&#230;? n           > D0 E6 3F 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016E183FE6D0, 320 bytes long.
 Data: < `@ n   `&#252;? n   > 00 60 40 18 6E 01 00 00 60 FC 3F 18 6E 01 00 00 
{274} normal block at 0x0000016E184057E0, 16 bytes long.
 Data: <`g@ n           > 60 67 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016E18405BF0, 16 bytes long.
 Data: <8g@ n           > 38 67 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016E183FFF60, 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 0x0000016E18405970, 16 bytes long.
 Data: < g@ n           > 10 67 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016E184007A0, 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 0x0000016E18405DD0, 16 bytes long.
 Data: <Xf@ n           > 58 66 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016E18405FB0, 16 bytes long.
 Data: <0f@ n           > 30 66 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016E18405830, 16 bytes long.
 Data: < f@ n           > 08 66 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016E18405CE0, 16 bytes long.
 Data: <&#224;e@ n           > E0 65 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016E18405BA0, 16 bytes long.
 Data: <&#184;e@ n           > B8 65 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016E18405D80, 16 bytes long.
 Data: < e@ n           > 90 65 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016E184056F0, 16 bytes long.
 Data: <pO@ n           > 70 4F 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016E18404F70, 40 bytes long.
 Data: <&#240;V@ n   &#160;q  n   > F0 56 40 18 6E 01 00 00 A0 71 04 1A 6E 01 00 00 
{260} normal block at 0x0000016E18405AB0, 16 bytes long.
 Data: <pe@ n           > 70 65 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016E18405A60, 16 bytes long.
 Data: <He@ n           > 48 65 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016E184008C0, 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 0x0000016E18405650, 16 bytes long.
 Data: < e@ n           > 20 65 40 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016E18406520, 992 bytes long.
 Data: <PV@ n   &#192; @ n   > 50 56 40 18 6E 01 00 00 C0 08 40 18 6E 01 00 00 
{92} normal block at 0x0000016E183FFBA0, 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 0x0000016E183FF690, 16 bytes long.
 Data: <P&#231;> n           > 50 E7 3E 18 6E 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000016E183EE750, 40 bytes long.
 Data: < &#246;? n   &#160;&#251;? n   > 90 F6 3F 18 6E 01 00 00 A0 FB 3F 18 6E 01 00 00 
{69} normal block at 0x0000016E183FEEC0, 16 bytes long.
 Data: < &#234;k!&#246;           > 80 EA 6B 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016E183FF910, 16 bytes long.
 Data: <@&#233;k!&#246;           > 40 E9 6B 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016E183FEFB0, 16 bytes long.
 Data: <&#248;Wh!&#246;           > F8 57 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016E183FF0F0, 16 bytes long.
 Data: <&#216;Wh!&#246;           > D8 57 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016E183FF230, 16 bytes long.
 Data: <P h!&#246;           > 50 04 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016E183FEDD0, 16 bytes long.
 Data: <0 h!&#246;           > 30 04 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016E183FF280, 16 bytes long.
 Data: <&#224; h!&#246;           > E0 02 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016E183FF8C0, 16 bytes long.
 Data: <  h!&#246;           > 10 04 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016E183FF000, 16 bytes long.
 Data: <p h!&#246;           > 70 04 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016E183FF050, 16 bytes long.
 Data: < &#192;f!&#246;           > 18 C0 66 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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