Task 38663716

Name test_161-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND4030_1
Workunit 31606776
Created 24 Oct 2026, 22:33:14 UTC
Sent 24 Oct 2026, 22:33:22 UTC
Report deadline 29 Oct 2026, 22:33:22 UTC
Received 24 Oct 2026, 23:43:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653795
Run time 1 hours 7 min 53 sec
CPU time 1 hours 5 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,071.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.30 MB
Peak swap size 3.76 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:35:02 (3644): wrapper (7.9.26016): starting
17:35:02 (3644): 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
17:35:03 (3644): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:35:03 (3644): 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\6\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\6\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
18:42:46 (3644): C:/Windows/system32/cmd.exe exited; CPU time 3912.250000
18:42:46 (3644): 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: 52476565 bytes.
Dumping objects ->
{3835176} normal block at 0x0000017371BE7620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000017371BE74D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000017371BE7460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835143} normal block at 0x0000017371BE7070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835132} normal block at 0x0000017371BE7E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835101} normal block at 0x00000173737058A0, 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) : {3835088} normal block at 0x0000017371BB9520, 8 bytes long.
 Data: <  Nss   > 00 00 4E 73 73 01 00 00 
{3833945} normal block at 0x0000017371BB9020, 8 bytes long.
 Data: <&#176;&#134;uss   > B0 86 75 73 73 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000017371BC2D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017371BA5BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000017371BC3C90, 16 bytes long.
 Data: <8N&#188;qs           > 38 4E BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017371BC4550, 16 bytes long.
 Data: < N&#188;qs           > 10 4E BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017371BBF620, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000017371BC3DD0, 16 bytes long.
 Data: <&#232;M&#188;qs           > E8 4D BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017371BC4000, 16 bytes long.
 Data: <&#192;M&#188;qs           > C0 4D BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017371BC4640, 16 bytes long.
 Data: < M&#188;qs           > 98 4D BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017371BC3C40, 16 bytes long.
 Data: <pM&#188;qs           > 70 4D BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017371BBD8E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000017371BC4AA0, 16 bytes long.
 Data: <X[&#186;qs           > 58 5B BA 71 73 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017371BBF0E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000017371BC3BA0, 16 bytes long.
 Data: <0[&#186;qs           > 30 5B BA 71 73 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017371BC4820, 16 bytes long.
 Data: < [&#186;qs           > 08 5B BA 71 73 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017371BC3FB0, 16 bytes long.
 Data: <&#224;Z&#186;qs           > E0 5A BA 71 73 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017371BC4A50, 16 bytes long.
 Data: <&#184;Z&#186;qs           > B8 5A BA 71 73 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017371BC3F10, 16 bytes long.
 Data: < Z&#186;qs           > 90 5A BA 71 73 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017371BC4780, 16 bytes long.
 Data: <hZ&#186;qs           > 68 5A BA 71 73 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017371BBEFC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000017371BC3EC0, 16 bytes long.
 Data: <@Z&#186;qs           > 40 5A BA 71 73 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017371BA5A40, 320 bytes long.
 Data: <&#192;>&#188;qs   &#192;&#239;&#187;qs   > C0 3E BC 71 73 01 00 00 C0 EF BB 71 73 01 00 00 
{268} normal block at 0x0000017371BC4280, 16 bytes long.
 Data: <PM&#188;qs           > 50 4D BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017371BC3F60, 16 bytes long.
 Data: <(M&#188;qs           > 28 4D BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017371BBEE40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000017371BC49B0, 16 bytes long.
 Data: < M&#188;qs           > 00 4D BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017371BBF500, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000017371BC4690, 16 bytes long.
 Data: <HL&#188;qs           > 48 4C BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017371BC3B50, 16 bytes long.
 Data: < L&#188;qs           > 20 4C BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017371BC45F0, 16 bytes long.
 Data: <&#248;K&#188;qs           > F8 4B BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017371BC48C0, 16 bytes long.
 Data: <&#208;K&#188;qs           > D0 4B BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017371BC3D80, 16 bytes long.
 Data: <&#168;K&#188;qs           > A8 4B BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017371BC3E20, 16 bytes long.
 Data: < K&#188;qs           > 80 4B BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017371BC47D0, 16 bytes long.
 Data: < &#215;&#187;qs           > 90 D7 BB 71 73 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017371BBD790, 40 bytes long.
 Data: <&#208;G&#188;qs   &#160;Xpss   > D0 47 BC 71 73 01 00 00 A0 58 70 73 73 01 00 00 
{254} normal block at 0x0000017371BC4730, 16 bytes long.
 Data: <`K&#188;qs           > 60 4B BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000017371BC3BF0, 16 bytes long.
 Data: <8K&#188;qs           > 38 4B BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000017371BBEDE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000017371BC46E0, 16 bytes long.
 Data: < K&#188;qs           > 10 4B BC 71 73 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000017371BC4B10, 992 bytes long.
 Data: <&#224;F&#188;qs   &#224;&#237;&#187;qs   > E0 46 BC 71 73 01 00 00 E0 ED BB 71 73 01 00 00 
{86} normal block at 0x0000017371BBEB40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000017371BB8FD0, 16 bytes long.
 Data: <0&#218;&#187;qs           > 30 DA BB 71 73 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000017371BBDA30, 40 bytes long.
 Data: <&#208; &#187;qs   @&#235;&#187;qs   > D0 8F BB 71 73 01 00 00 40 EB BB 71 73 01 00 00 
{63} normal block at 0x0000017371BB8E90, 16 bytes long.
 Data: < &#234; U&#246;           > 80 EA 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017371BB8C10, 16 bytes long.
 Data: <@&#233; U&#246;           > 40 E9 00 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017371BB9430, 16 bytes long.
 Data: <&#248;W&#253;T&#246;           > F8 57 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017371BB9340, 16 bytes long.
 Data: <&#216;W&#253;T&#246;           > D8 57 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017371BB8F30, 16 bytes long.
 Data: <P &#253;T&#246;           > 50 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017371BB92A0, 16 bytes long.
 Data: <0 &#253;T&#246;           > 30 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000017371BB9200, 16 bytes long.
 Data: <&#224; &#253;T&#246;           > E0 02 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000017371BB91B0, 16 bytes long.
 Data: <  &#253;T&#246;           > 10 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000017371BB94D0, 16 bytes long.
 Data: <p &#253;T&#246;           > 70 04 FD 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000017371BB9480, 16 bytes long.
 Data: < &#192;&#251;T&#246;           > 18 C0 FB 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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