Task 38638917

Name	tnks2_A27_A01_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND1181_1
Workunit	31586591
Created	30 Apr 2026, 12:22:09 UTC
Sent	30 Apr 2026, 12:22:12 UTC
Report deadline	5 May 2026, 12:22:12 UTC
Received	2 May 2026, 8:17:34 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	638317
Run time	2 hours 24 min 31 sec
CPU time	2 hours 24 min 31 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	45,026.07 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	610.33 MB
Peak swap size	9.80 GB
Peak disk usage	2.95 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:56:55 (28440): wrapper (7.9.26016): starting
14:56:55 (28440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A01_0.pdb
QB_A27_A01_0.xml
QB_A27_A01.inpcrd
QB_A27_A01_input.yaml
QB_A27_A01.pdb
QB_A27_A01.prmtop
QB_A27_A01_sys.xml
run.bat
run.sh
14:56:56 (28440): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:56:56 (28440): 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\1\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\1\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
17:16:38 (28440): C:/Windows/system32/cmd.exe exited; CPU time 8671.687500
17:16:38 (28440): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 163620329 bytes.
Dumping objects ->
{3835557} normal block at 0x000001899D6A4BA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001899D6A4AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000001899D6A4A50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835524} normal block at 0x000001899D6A4820, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000001899D6A4C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835482} normal block at 0x000001899F72AB60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835471} normal block at 0x000001899D709A80, 141 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) : {3835468} normal block at 0x000001899D69DCF0, 8 bytes long.
 Data: <  !     > 00 00 21 9F 89 01 00 00 
{3834748} normal block at 0x000001899D709B50, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834049} normal block at 0x000001899D69DB60, 8 bytes long.
 Data: < 5x     > A0 35 78 9F 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001899D691090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001899D691A20, 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 0x000001899D6A5B50, 16 bytes long.
 Data: <&#200;ej             > C8 65 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001899D6A5EC0, 16 bytes long.
 Data: < ej             > A0 65 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001899D6A0F70, 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 0x000001899D6A5650, 16 bytes long.
 Data: <xej             > 78 65 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001899D6A5970, 16 bytes long.
 Data: <Pej             > 50 65 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001899D6A5600, 16 bytes long.
 Data: <(ej             > 28 65 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001899D6A59C0, 16 bytes long.
 Data: < ej             > 00 65 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001899D6A4CF0, 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 0x000001899D6A5E70, 16 bytes long.
 Data: <  i             > 98 06 69 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001899D6A0FD0, 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 0x000001899D6A60A0, 16 bytes long.
 Data: <p i             > 70 06 69 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001899D6A56A0, 16 bytes long.
 Data: <H i             > 48 06 69 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001899D6A6230, 16 bytes long.
 Data: <  i             > 20 06 69 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001899D6A5330, 16 bytes long.
 Data: <  i             > F8 05 69 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001899D6A5E20, 16 bytes long.
 Data: <&#208; i             > D0 05 69 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001899D6A5740, 16 bytes long.
 Data: <&#168; i             > A8 05 69 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001899D6A15D0, 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 0x000001899D6A5C40, 16 bytes long.
 Data: <  i             > 80 05 69 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001899D690580, 320 bytes long.
 Data: <@\j     &#208; j     > 40 5C 6A 9D 89 01 00 00 D0 15 6A 9D 89 01 00 00 
{274} normal block at 0x000001899D6A5920, 16 bytes long.
 Data: < dj             > E0 64 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001899D6A5880, 16 bytes long.
 Data: <&#184;dj             > B8 64 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001899D6A0970, 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 0x000001899D6A5CE0, 16 bytes long.
 Data: < dj             > 90 64 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001899D6A0AF0, 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 0x000001899D6A57E0, 16 bytes long.
 Data: <&#216;cj             > D8 63 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001899D6A5420, 16 bytes long.
 Data: <&#176;cj             > B0 63 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001899D6A6000, 16 bytes long.
 Data: < cj             > 88 63 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001899D6A55B0, 16 bytes long.
 Data: <`cj             > 60 63 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001899D6A61E0, 16 bytes long.
 Data: <8cj             > 38 63 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001899D6A58D0, 16 bytes long.
 Data: < cj             > 10 63 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001899D6A54C0, 16 bytes long.
 Data: <0Kj             > 30 4B 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001899D6A4B30, 40 bytes long.
 Data: <&#192;Tj     `&#171;r     > C0 54 6A 9D 89 01 00 00 60 AB 72 9F 89 01 00 00 
{260} normal block at 0x000001899D6A6190, 16 bytes long.
 Data: < bj             > F0 62 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001899D6A5790, 16 bytes long.
 Data: <&#200;bj             > C8 62 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001899D6A0CD0, 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 0x000001899D6A5A10, 16 bytes long.
 Data: < bj             > A0 62 6A 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001899D6A62A0, 992 bytes long.
 Data: < Zj     &#208; j     > 10 5A 6A 9D 89 01 00 00 D0 0C 6A 9D 89 01 00 00 
{92} normal block at 0x000001899D6A0E50, 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 0x000001899D69D200, 16 bytes long.
 Data: <&#176;&#197;h             > B0 C5 68 9D 89 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001899D68C5B0, 40 bytes long.
 Data: < &#210;i     P j     > 00 D2 69 9D 89 01 00 00 50 0E 6A 9D 89 01 00 00 
{67} normal block at 0x000001899D69D980, 16 bytes long.
 Data: <  F             > 80 EA 46 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001899D69DCA0, 16 bytes long.
 Data: <@ F             > 40 E9 46 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001899D69D340, 16 bytes long.
 Data: < WC             > F8 57 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001899D69DD40, 16 bytes long.
 Data: <&#216;WC             > D8 57 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001899D69DA20, 16 bytes long.
 Data: <P C             > 50 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001899D69D5C0, 16 bytes long.
 Data: <0 C             > 30 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001899D69D2F0, 16 bytes long.
 Data: <  C             > E0 02 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001899D69D4D0, 16 bytes long.
 Data: <  C             > 10 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001899D69D110, 16 bytes long.
 Data: <p C             > 70 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001899D69CF80, 16 bytes long.
 Data: < &#192;A             > 18 C0 41 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>