Task 38685037

Name test_820-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND8330_0
Workunit 31626526
Created 27 Oct 2026, 19:04:32 UTC
Sent 27 Oct 2026, 19:04:38 UTC
Report deadline 1 Nov 2026, 19:04:38 UTC
Received 27 Oct 2026, 22:53:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617005
Run time 1 hours 0 min 44 sec
CPU time 51 min 32 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,204.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.49 MB
Peak swap size 2.25 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:50:25 (6936): wrapper (7.9.26016): starting
00:50:25 (6936): 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
00:50:28 (6936): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:50:28 (6936): 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 'D:\BOINC\slots\3\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 'D:\BOINC\slots\3\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
01:49:09 (6936): C:/Windows/system32/cmd.exe exited; CPU time 3092.843750
01:49:09 (6936): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 55152083 bytes.
Dumping objects ->
{3835529} normal block at 0x0000027D6D4D1600, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835518} normal block at 0x0000027D6F1945D0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835507} normal block at 0x0000027D6F194330, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835496} normal block at 0x0000027D6F195290, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835485} normal block at 0x0000027D6F195170, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835454} normal block at 0x0000027D6D4D1210, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835443} normal block at 0x0000027D6D4C8AB0, 200 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) : {3835440} normal block at 0x0000027D6D4C6CE0, 8 bytes long.
 Data: <  &#231;n}   > 00 00 E7 6E 7D 02 00 00 
{3834685} normal block at 0x0000027D6D4C9000, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x0000027D6D4C75A0, 8 bytes long.
 Data: < q o}   > 10 71 15 6F 7D 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000027D6D4D1E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027D6D4B5F20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000027D6D4D3790, 16 bytes long.
 Data: < ?Mm}           > 88 3F 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027D6D4D3380, 16 bytes long.
 Data: <`?Mm}           > 60 3F 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027D6D4CBF70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000027D6D4D3290, 16 bytes long.
 Data: <8?Mm}           > 38 3F 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027D6D4D36F0, 16 bytes long.
 Data: < ?Mm}           > 10 3F 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027D6D4D3150, 16 bytes long.
 Data: <&#232;>Mm}           > E8 3E 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027D6D4D3510, 16 bytes long.
 Data: <&#192;>Mm}           > C0 3E 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027D6D4D11A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000027D6D4D36A0, 16 bytes long.
 Data: <&#184;^Km}           > B8 5E 4B 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027D6D4CBB50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000027D6D4D3010, 16 bytes long.
 Data: <&#144;^Km}           > 90 5E 4B 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027D6D4D2FC0, 16 bytes long.
 Data: <h^Km}           > 68 5E 4B 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027D6D4D3240, 16 bytes long.
 Data: <@^Km}           > 40 5E 4B 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027D6D4D3BA0, 16 bytes long.
 Data: < ^Km}           > 18 5E 4B 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027D6D4D34C0, 16 bytes long.
 Data: <&#240;]Km}           > F0 5D 4B 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027D6D4D3740, 16 bytes long.
 Data: <&#200;]Km}           > C8 5D 4B 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027D6D4CB9D0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{269} normal block at 0x0000027D6D4D3100, 16 bytes long.
 Data: <&#160;]Km}           > A0 5D 4B 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027D6D4B5DA0, 320 bytes long.
 Data: < 1Mm}   &#208; Lm}   > 00 31 4D 6D 7D 02 00 00 D0 B9 4C 6D 7D 02 00 00 
{267} normal block at 0x0000027D6D4D3AB0, 16 bytes long.
 Data: <&#160;>Mm}           > A0 3E 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027D6D4D2E30, 16 bytes long.
 Data: <x>Mm}           > 78 3E 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027D6D4CBD90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000027D6D4D30B0, 16 bytes long.
 Data: <P>Mm}           > 50 3E 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027D6D4CBC10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000027D6D4D2D90, 16 bytes long.
 Data: < =Mm}           > 98 3D 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027D6D4D2F70, 16 bytes long.
 Data: <p=Mm}           > 70 3D 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027D6D4D2CA0, 16 bytes long.
 Data: <H=Mm}           > 48 3D 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027D6D4D2DE0, 16 bytes long.
 Data: < =Mm}           > 20 3D 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027D6D4D31F0, 16 bytes long.
 Data: <&#248;<Mm}           > F8 3C 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027D6D4D3330, 16 bytes long.
 Data: <&#208;<Mm}           > D0 3C 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027D6D4D2E80, 16 bytes long.
 Data: <p Mm}           > 70 16 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027D6D4D1670, 40 bytes long.
 Data: <&#128;.Mm}     Mm}   > 80 2E 4D 6D 7D 02 00 00 10 12 4D 6D 7D 02 00 00 
{253} normal block at 0x0000027D6D4D35B0, 16 bytes long.
 Data: <&#176;<Mm}           > B0 3C 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000027D6D4D2ED0, 16 bytes long.
 Data: < <Mm}           > 88 3C 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000027D6D4CC210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000027D6D4D3420, 16 bytes long.
 Data: <`<Mm}           > 60 3C 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000027D6D4D3C60, 992 bytes long.
 Data: < 4Mm}    &#194;Lm}   > 20 34 4D 6D 7D 02 00 00 10 C2 4C 6D 7D 02 00 00 
{85} normal block at 0x0000027D6D4CBCD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000027D6D4C6970, 16 bytes long.
 Data: <0 Mm}           > 30 11 4D 6D 7D 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000027D6D4D1130, 40 bytes long.
 Data: <piLm}   &#208;&#188;Lm}   > 70 69 4C 6D 7D 02 00 00 D0 BC 4C 6D 7D 02 00 00 
{62} normal block at 0x0000027D6D4C7550, 16 bytes long.
 Data: <&#128;&#234;&#241;&#226;&#246;           > 80 EA F1 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027D6D4C6F10, 16 bytes long.
 Data: <@&#233;&#241;&#226;&#246;           > 40 E9 F1 E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027D6D4C7500, 16 bytes long.
 Data: <&#248;W&#238;&#226;&#246;           > F8 57 EE E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027D6D4C6E70, 16 bytes long.
 Data: <&#216;W&#238;&#226;&#246;           > D8 57 EE E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027D6D4C6E20, 16 bytes long.
 Data: <P &#238;&#226;&#246;           > 50 04 EE E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027D6D4C74B0, 16 bytes long.
 Data: <0 &#238;&#226;&#246;           > 30 04 EE E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000027D6D4C7460, 16 bytes long.
 Data: <&#224; &#238;&#226;&#246;           > E0 02 EE E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000027D6D4C6C90, 16 bytes long.
 Data: <  &#238;&#226;&#246;           > 10 04 EE E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000027D6D4C6B50, 16 bytes long.
 Data: <p &#238;&#226;&#246;           > 70 04 EE E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000027D6D4C6EC0, 16 bytes long.
 Data: < &#192;&#236;&#226;&#246;           > 18 C0 EC E2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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