Task 38661385

Name test_754-GPUGRID_TEST_ATM_40STEP_20261023-2-40-RND4890_1
Workunit 31597686
Created 24 Oct 2026, 15:40:38 UTC
Sent 24 Oct 2026, 15:44:58 UTC
Report deadline 29 Oct 2026, 15:44:58 UTC
Received 24 Oct 2026, 18:21:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 38 min 16 sec
CPU time 30 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,590.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 755.45 MB
Peak swap size 9.94 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:44:06 (27844): wrapper (7.9.26016): starting
02:44:06 (27844): 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
02:44:08 (27844): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:44:08 (27844): 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\12\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\12\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
03:15:36 (27844): C:/Windows/system32/cmd.exe exited; CPU time 1857.390625
03:15:36 (27844): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 38453055 bytes.
Dumping objects ->
{3835578} normal block at 0x0000029D96B256E0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835567} normal block at 0x0000029D98D70DF0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835556} normal block at 0x0000029D98D701F0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835545} normal block at 0x0000029D98D70EB0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835534} normal block at 0x0000029D98D70610, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835503} normal block at 0x0000029D96B253D0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835492} normal block at 0x0000029D96B7C2C0, 140 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) : {3835489} normal block at 0x0000029D96B1F830, 8 bytes long.
 Data: <        > 00 00 01 97 9D 02 00 00 
{3834767} normal block at 0x0000029D96B7CA10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834069} normal block at 0x0000029D96B1F650, 8 bytes long.
 Data: <&#192;?&#216;     > C0 3F D8 98 9D 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000029D96B168C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000029D96B17E50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000029D96B269A0, 16 bytes long.
 Data: <&#200;s&#178;             > C8 73 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029D96B26AE0, 16 bytes long.
 Data: < s&#178;             > A0 73 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029D96B21160, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000029D96B26220, 16 bytes long.
 Data: <xs&#178;             > 78 73 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029D96B26630, 16 bytes long.
 Data: <Ps&#178;             > 50 73 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029D96B26450, 16 bytes long.
 Data: <(s&#178;             > 28 73 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029D96B26CC0, 16 bytes long.
 Data: < s&#178;             > 00 73 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029D96B252F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000029D96B266D0, 16 bytes long.
 Data: <&#216;&#190;&#176;             > D8 BE B0 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029D96B20EC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000029D96B26950, 16 bytes long.
 Data: <&#176;&#190;&#176;             > B0 BE B0 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029D96B26C70, 16 bytes long.
 Data: < &#190;&#176;             > 88 BE B0 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029D96B26360, 16 bytes long.
 Data: <`&#190;&#176;             > 60 BE B0 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029D96B264F0, 16 bytes long.
 Data: <8&#190;&#176;             > 38 BE B0 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029D96B26810, 16 bytes long.
 Data: < &#190;&#176;             > 10 BE B0 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029D96B265E0, 16 bytes long.
 Data: < &#189;&#176;             > E8 BD B0 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029D96B20C20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000029D96B26BD0, 16 bytes long.
 Data: <&#192;&#189;&#176;             > C0 BD B0 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029D96B0BDC0, 320 bytes long.
 Data: <&#208;k&#178;       &#178;     > D0 6B B2 96 9D 02 00 00 20 0C B2 96 9D 02 00 00 
{279} normal block at 0x0000029D96B26E50, 16 bytes long.
 Data: < r&#178;             > E0 72 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029D96B26A90, 16 bytes long.
 Data: <&#184;r&#178;             > B8 72 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029D96B215E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000029D96B26900, 16 bytes long.
 Data: < r&#178;             > 90 72 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029D96B20BC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000029D96B26310, 16 bytes long.
 Data: <&#216;q&#178;             > D8 71 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029D96B262C0, 16 bytes long.
 Data: <&#176;q&#178;             > B0 71 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029D96B26130, 16 bytes long.
 Data: < q&#178;             > 88 71 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029D96B267C0, 16 bytes long.
 Data: <`q&#178;             > 60 71 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029D96B26770, 16 bytes long.
 Data: <8q&#178;             > 38 71 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029D96B260E0, 16 bytes long.
 Data: < q&#178;             > 10 71 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029D96B26540, 16 bytes long.
 Data: < R&#178;             > 80 52 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029D96B25280, 40 bytes long.
 Data: <@e&#178;     &#208;S&#178;     > 40 65 B2 96 9D 02 00 00 D0 53 B2 96 9D 02 00 00 
{265} normal block at 0x0000029D96B26C20, 16 bytes long.
 Data: < p&#178;             > F0 70 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029D96B26EA0, 16 bytes long.
 Data: <&#200;p&#178;             > C8 70 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029D96B21100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000029D96B27030, 16 bytes long.
 Data: < p&#178;             > A0 70 B2 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029D96B270A0, 992 bytes long.
 Data: <0p&#178;       &#178;     > 30 70 B2 96 9D 02 00 00 00 11 B2 96 9D 02 00 00 
{97} normal block at 0x0000029D96B21040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000029D96B1EAC0, 16 bytes long.
 Data: <P &#176;             > 50 F3 B0 96 9D 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000029D96B0F350, 40 bytes long.
 Data: <&#192; &#177;     @ &#178;     > C0 EA B1 96 9D 02 00 00 40 10 B2 96 9D 02 00 00 
{72} normal block at 0x0000029D96B1EED0, 16 bytes long.
 Data: <   &#184;            > 80 EA 86 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029D96B1F600, 16 bytes long.
 Data: <@  &#184;            > 40 E9 86 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029D96B1E980, 16 bytes long.
 Data: < W &#184;            > F8 57 83 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029D96B1EFC0, 16 bytes long.
 Data: <&#216;W &#184;            > D8 57 83 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029D96B1E9D0, 16 bytes long.
 Data: <P  &#184;            > 50 04 83 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029D96B1ECA0, 16 bytes long.
 Data: <0  &#184;            > 30 04 83 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029D96B1EE80, 16 bytes long.
 Data: <   &#184;            > E0 02 83 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029D96B1EE30, 16 bytes long.
 Data: <   &#184;            > 10 04 83 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029D96B1F8D0, 16 bytes long.
 Data: <p  &#184;            > 70 04 83 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029D96B1F150, 16 bytes long.
 Data: < &#192; &#184;            > 18 C0 81 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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