Task 38668006

Name test_54-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND4596_0
Workunit 31610574
Created 25 Oct 2026, 10:16:47 UTC
Sent 25 Oct 2026, 10:16:52 UTC
Report deadline 30 Oct 2026, 10:16:52 UTC
Received 25 Oct 2026, 11:25:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625376
Run time 33 min 41 sec
CPU time 32 min 27 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 675.91 MB
Peak swap size 3.54 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:52:35 (14360): wrapper (7.9.26016): starting
18:52:35 (14360): 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
18:52:37 (14360): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:52:37 (14360): 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:\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 'D:\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
19:25:21 (14360): C:/Windows/system32/cmd.exe exited; CPU time 1947.687500
19:25:21 (14360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 25628867 bytes.
Dumping objects ->
{3835056} normal block at 0x000001B4684F8040, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835045} normal block at 0x000001B4684F8740, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835034} normal block at 0x000001B4684F8C80, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835023} normal block at 0x000001B4684F8DD0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835012} normal block at 0x000001B4668DB4B0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3834981} normal block at 0x000001B46849B7C0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3834970} normal block at 0x000001B4668D8660, 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) : {3834967} normal block at 0x000001B4668D6E00, 8 bytes long.
 Data: <  &#137;f&#180;   > 00 00 89 66 B4 01 00 00 
{3834466} normal block at 0x000001B4668D9100, 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 0x000001B4668D6A90, 8 bytes long.
 Data: <P Fh&#180;   > 50 19 46 68 B4 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001B4668E21D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B4668C5B00, 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 0x000001B4668E3030, 16 bytes long.
 Data: <&#200;B&#142;f&#180;           > C8 42 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B4668E3300, 16 bytes long.
 Data: <&#160;B&#142;f&#180;           > A0 42 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B4668DD450, 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 0x000001B4668E3800, 16 bytes long.
 Data: <xB&#142;f&#180;           > 78 42 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B4668E37B0, 16 bytes long.
 Data: <PB&#142;f&#180;           > 50 42 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B4668E31C0, 16 bytes long.
 Data: <(B&#142;f&#180;           > 28 42 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B4668E3120, 16 bytes long.
 Data: < B&#142;f&#180;           > 00 42 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B4668DB1A0, 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 0x000001B4668E3B20, 16 bytes long.
 Data: < Z&#140;f&#180;           > 98 5A 8C 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B4668DD150, 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 0x000001B4668E3C60, 16 bytes long.
 Data: <pZ&#140;f&#180;           > 70 5A 8C 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B4668E2FE0, 16 bytes long.
 Data: <HZ&#140;f&#180;           > 48 5A 8C 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B4668E3EE0, 16 bytes long.
 Data: < Z&#140;f&#180;           > 20 5A 8C 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B4668E3350, 16 bytes long.
 Data: <&#248;Y&#140;f&#180;           > F8 59 8C 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B4668E3760, 16 bytes long.
 Data: <&#208;Y&#140;f&#180;           > D0 59 8C 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B4668E32B0, 16 bytes long.
 Data: <&#168;Y&#140;f&#180;           > A8 59 8C 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B4668DDE70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001B4668E3710, 16 bytes long.
 Data: < Y&#140;f&#180;           > 80 59 8C 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B4668C5980, 320 bytes long.
 Data: < 7&#142;f&#180;   p&#222; f&#180;   > 10 37 8E 66 B4 01 00 00 70 DE 8D 66 B4 01 00 00 
{267} normal block at 0x000001B4668E3670, 16 bytes long.
 Data: <&#224;A&#142;f&#180;           > E0 41 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B4668E3D50, 16 bytes long.
 Data: <&#184;A&#142;f&#180;           > B8 41 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B4668DD390, 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 0x000001B4668E3170, 16 bytes long.
 Data: < A&#142;f&#180;           > 90 41 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B4668DD330, 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 0x000001B4668E3DA0, 16 bytes long.
 Data: <&#216;@&#142;f&#180;           > D8 40 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B4668E39E0, 16 bytes long.
 Data: <&#176;@&#142;f&#180;           > B0 40 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B4668E3F30, 16 bytes long.
 Data: < @&#142;f&#180;           > 88 40 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B4668E3210, 16 bytes long.
 Data: <`@&#142;f&#180;           > 60 40 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B4668E3440, 16 bytes long.
 Data: <8@&#142;f&#180;           > 38 40 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B4668E3990, 16 bytes long.
 Data: < @&#142;f&#180;           > 10 40 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B4668E3E90, 16 bytes long.
 Data: <&#224;&#175; f&#180;           > E0 AF 8D 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B4668DAFE0, 40 bytes long.
 Data: < >&#142;f&#180;   &#192;&#183;Ih&#180;   > 90 3E 8E 66 B4 01 00 00 C0 B7 49 68 B4 01 00 00 
{253} normal block at 0x000001B4668E3620, 16 bytes long.
 Data: <&#240;?&#142;f&#180;           > F0 3F 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B4668E35D0, 16 bytes long.
 Data: <&#200;?&#142;f&#180;           > C8 3F 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001B4668DD7B0, 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 0x000001B4668E3580, 16 bytes long.
 Data: <&#160;?&#142;f&#180;           > A0 3F 8E 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001B4668E3FA0, 992 bytes long.
 Data: < 5&#142;f&#180;   &#176;&#215; f&#180;   > 80 35 8E 66 B4 01 00 00 B0 D7 8D 66 B4 01 00 00 
{85} normal block at 0x000001B4668DD810, 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 0x000001B4668D6860, 16 bytes long.
 Data: <&#192;&#176; f&#180;           > C0 B0 8D 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001B4668DB0C0, 40 bytes long.
 Data: <`h f&#180;    &#216; f&#180;   > 60 68 8D 66 B4 01 00 00 10 D8 8D 66 B4 01 00 00 
{62} normal block at 0x000001B4668D6770, 16 bytes long.
 Data: < &#234;54&#247;           > 80 EA 35 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B4668D66D0, 16 bytes long.
 Data: <@&#233;54&#247;           > 40 E9 35 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B4668D6A40, 16 bytes long.
 Data: <&#248;W24&#247;           > F8 57 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B4668D6EF0, 16 bytes long.
 Data: <&#216;W24&#247;           > D8 57 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B4668D6DB0, 16 bytes long.
 Data: <P 24&#247;           > 50 04 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B4668D6C70, 16 bytes long.
 Data: <0 24&#247;           > 30 04 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B4668D6FE0, 16 bytes long.
 Data: <&#224; 24&#247;           > E0 02 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B4668D6BD0, 16 bytes long.
 Data: <  24&#247;           > 10 04 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001B4668D6950, 16 bytes long.
 Data: <p 24&#247;           > 70 04 32 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001B4668D6C20, 16 bytes long.
 Data: < &#192;04&#247;           > 18 C0 30 34 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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