Task 38656400

Name test_224-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND7831_0
Workunit 31600129
Created 24 Oct 2026, 10:35:32 UTC
Sent 24 Oct 2026, 10:36:20 UTC
Report deadline 29 Oct 2026, 10:36:20 UTC
Received 24 Oct 2026, 12:26:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643074
Run time 1 hours 42 min 2 sec
CPU time 44 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,848.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.76 MB
Peak swap size 3.08 GB
Peak disk usage 3.29 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:45:19 (29648): wrapper (7.9.26016): starting
12:45:19 (29648): 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
12:45:21 (29648): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:45:21 (29648): 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\0\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\0\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
14:25:21 (29648): C:/Windows/system32/cmd.exe exited; CPU time 2695.000000
14:25:21 (29648): 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: 89825373 bytes.
Dumping objects ->
{3835267} normal block at 0x00000253BAF45D90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x00000253BAF45930, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x00000253BAF45B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835234} normal block at 0x00000253BAF458C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x00000253BAF45D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835192} normal block at 0x00000253BCB5B5D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000253BCB6FA80, 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) : {3835178} normal block at 0x00000253BAF408D0, 8 bytes long.
 Data: <  3&#187;S   > 00 00 33 BB 53 02 00 00 
{3834559} normal block at 0x00000253BCB700B0, 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 0x00000253BAF40600, 8 bytes long.
 Data: < L&#187;&#188;S   > 20 4C BB BC 53 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000253BAF42650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000253BAF36860, 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 0x00000253BAF47570, 16 bytes long.
 Data: <xe&#244;&#186;S           > 78 65 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000253BAF47160, 16 bytes long.
 Data: <Pe&#244;&#186;S           > 50 65 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000253BAF3E010, 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 0x00000253BAF473E0, 16 bytes long.
 Data: <(e&#244;&#186;S           > 28 65 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000253BAF46710, 16 bytes long.
 Data: < e&#244;&#186;S           > 00 65 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000253BAF47520, 16 bytes long.
 Data: <&#216;d&#244;&#186;S           > D8 64 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000253BAF46F30, 16 bytes long.
 Data: <&#176;d&#244;&#186;S           > B0 64 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000253BAF45C40, 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 0x00000253BAF469E0, 16 bytes long.
 Data: <&#200;&#250;&#243;&#186;S           > C8 FA F3 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000253BAF3E4F0, 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 0x00000253BAF467B0, 16 bytes long.
 Data: <&#160;&#250;&#243;&#186;S           > A0 FA F3 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000253BAF46F80, 16 bytes long.
 Data: <x&#250;&#243;&#186;S           > 78 FA F3 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000253BAF46D00, 16 bytes long.
 Data: <P&#250;&#243;&#186;S           > 50 FA F3 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000253BAF472A0, 16 bytes long.
 Data: <(&#250;&#243;&#186;S           > 28 FA F3 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000253BAF46A80, 16 bytes long.
 Data: < &#250;&#243;&#186;S           > 00 FA F3 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000253BAF46E90, 16 bytes long.
 Data: <&#216;&#249;&#243;&#186;S           > D8 F9 F3 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000253BAF3E670, 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 0x00000253BAF46800, 16 bytes long.
 Data: <&#176;&#249;&#243;&#186;S           > B0 F9 F3 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000253BAF3F9B0, 320 bytes long.
 Data: < h&#244;&#186;S   p&#230;&#243;&#186;S   > 00 68 F4 BA 53 02 00 00 70 E6 F3 BA 53 02 00 00 
{274} normal block at 0x00000253BAF472F0, 16 bytes long.
 Data: < d&#244;&#186;S           > 90 64 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000253BAF46C60, 16 bytes long.
 Data: <hd&#244;&#186;S           > 68 64 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000253BAF3EB50, 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 0x00000253BAF46940, 16 bytes long.
 Data: <@d&#244;&#186;S           > 40 64 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000253BAF3EA90, 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 0x00000253BAF47110, 16 bytes long.
 Data: < c&#244;&#186;S           > 88 63 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000253BAF470C0, 16 bytes long.
 Data: <`c&#244;&#186;S           > 60 63 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000253BAF47340, 16 bytes long.
 Data: <8c&#244;&#186;S           > 38 63 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000253BAF46A30, 16 bytes long.
 Data: < c&#244;&#186;S           > 10 63 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000253BAF46B70, 16 bytes long.
 Data: <&#232;b&#244;&#186;S           > E8 62 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000253BAF406A0, 16 bytes long.
 Data: <&#192;b&#244;&#186;S           > C0 62 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000253BAF40330, 16 bytes long.
 Data: < V&#244;&#186;S           > 90 56 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000253BAF45690, 40 bytes long.
 Data: <0 &#244;&#186;S   &#208;&#181;&#181;&#188;S   > 30 03 F4 BA 53 02 00 00 D0 B5 B5 BC 53 02 00 00 
{260} normal block at 0x00000253BAF40240, 16 bytes long.
 Data: <&#160;b&#244;&#186;S           > A0 62 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000253BAF40060, 16 bytes long.
 Data: <xb&#244;&#186;S           > 78 62 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000253BAF3E190, 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 0x00000253BAF3FCA0, 16 bytes long.
 Data: <Pb&#244;&#186;S           > 50 62 F4 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000253BAF46250, 992 bytes long.
 Data: <&#160;&#252;&#243;&#186;S    &#225;&#243;&#186;S   > A0 FC F3 BA 53 02 00 00 90 E1 F3 BA 53 02 00 00 
{92} normal block at 0x00000253BAF3E490, 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 0x00000253BAF401F0, 16 bytes long.
 Data: < &#206;&#242;&#186;S           > 10 CE F2 BA 53 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000253BAF2CE10, 40 bytes long.
 Data: <&#240; &#244;&#186;S    &#228;&#243;&#186;S   > F0 01 F4 BA 53 02 00 00 90 E4 F3 BA 53 02 00 00 
{69} normal block at 0x00000253BAF3FDE0, 16 bytes long.
 Data: < &#234;?#&#246;           > 80 EA 3F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000253BAF3FD90, 16 bytes long.
 Data: <@&#233;?#&#246;           > 40 E9 3F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000253BAF40150, 16 bytes long.
 Data: <&#248;W<#&#246;           > F8 57 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000253BAF40880, 16 bytes long.
 Data: <&#216;W<#&#246;           > D8 57 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000253BAF40830, 16 bytes long.
 Data: <P <#&#246;           > 50 04 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000253BAF407E0, 16 bytes long.
 Data: <0 <#&#246;           > 30 04 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000253BAF40100, 16 bytes long.
 Data: <&#224; <#&#246;           > E0 02 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000253BAF40790, 16 bytes long.
 Data: <  <#&#246;           > 10 04 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000253BAF40560, 16 bytes long.
 Data: <p <#&#246;           > 70 04 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000253BAF3FED0, 16 bytes long.
 Data: < &#192;:#&#246;           > 18 C0 3A 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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