Task 38612673

Name	p38_A04_A01_r0_1-QUICO_ATM_OpenFF_p38-4-6-RND3329_0
Workunit	31565255
Created	16 Apr 2026, 10:21:16 UTC
Sent	16 Apr 2026, 10:21:20 UTC
Report deadline	21 Apr 2026, 10:21:20 UTC
Received	16 Apr 2026, 17:34:34 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	645105
Run time	3 hours 7 min 13 sec
CPU time	3 hours 7 min 13 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	44,616.49 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	763.06 MB
Peak swap size	8.54 GB
Peak disk usage	3.08 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:29:40 (19548): wrapper (7.9.26016): starting
23:29:40 (19548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A01_0.pdb
QB_A04_A01_0.xml
QB_A04_A01.inpcrd
QB_A04_A01_input.yaml
QB_A04_A01.pdb
QB_A04_A01.prmtop
QB_A04_A01_sys.xml
run.bat
run.sh
23:29:41 (19548): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:29:41 (19548): 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\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 'C:\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
02:32:52 (19548): C:/Windows/system32/cmd.exe exited; CPU time 11233.359375
02:32:52 (19548): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 214620473 bytes.
Dumping objects ->
{3835599} normal block at 0x000001395F09EAD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x000001395CF86520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000001395CF864B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835566} normal block at 0x000001395CF86670, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001395CF86440, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835524} normal block at 0x000001395F0E8880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000001395F0FFC30, 102 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) : {3835510} normal block at 0x000001395CF7E2E0, 8 bytes long.
 Data: <  b]9   > 00 00 62 5D 39 01 00 00 
{3834778} normal block at 0x000001395F0FFAD0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834065} normal block at 0x000001395CF7EEC0, 8 bytes long.
 Data: <`Y _9   > 60 59 14 5F 39 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001395CF71BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001395CF72E10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001395CF873E0, 16 bytes long.
 Data: <(| \9           > 28 7C F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001395CF872A0, 16 bytes long.
 Data: < | \9           > 00 7C F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001395CF82450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001395CF87250, 16 bytes long.
 Data: <&#216;{ \9           > D8 7B F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001395CF87700, 16 bytes long.
 Data: <&#176;{ \9           > B0 7B F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001395CF86B70, 16 bytes long.
 Data: < { \9           > 88 7B F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001395CF871B0, 16 bytes long.
 Data: <`{ \9           > 60 7B F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001395CF86360, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001395CF87890, 16 bytes long.
 Data: <h  \9           > 68 19 F7 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001395CF826F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001395CF87160, 16 bytes long.
 Data: <@  \9           > 40 19 F7 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001395CF87020, 16 bytes long.
 Data: <   \9           > 18 19 F7 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001395CF86F30, 16 bytes long.
 Data: <   \9           > F0 18 F7 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001395CF877A0, 16 bytes long.
 Data: <&#200;  \9           > C8 18 F7 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001395CF86C60, 16 bytes long.
 Data: <   \9           > A0 18 F7 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001395CF876B0, 16 bytes long.
 Data: <x  \9           > 78 18 F7 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001395CF82210, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001395CF87110, 16 bytes long.
 Data: <P  \9           > 50 18 F7 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001395CF71850, 320 bytes long.
 Data: < q \9    " \9   > 10 71 F8 5C 39 01 00 00 10 22 F8 5C 39 01 00 00 
{278} normal block at 0x000001395CF86E40, 16 bytes long.
 Data: <@{ \9           > 40 7B F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001395CF87660, 16 bytes long.
 Data: < { \9           > 18 7B F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001395CF825D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001395CF86CB0, 16 bytes long.
 Data: < z \9           > F0 7A F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001395CF81FD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001395CF87200, 16 bytes long.
 Data: <8z \9           > 38 7A F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001395CF87070, 16 bytes long.
 Data: < z \9           > 10 7A F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001395CF87340, 16 bytes long.
 Data: < y \9           > E8 79 F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001395CF86F80, 16 bytes long.
 Data: <&#192;y \9           > C0 79 F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001395CF875C0, 16 bytes long.
 Data: < y \9           > 98 79 F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001395CF86EE0, 16 bytes long.
 Data: <py \9           > 70 79 F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001395CF86FD0, 16 bytes long.
 Data: <0a \9           > 30 61 F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001395CF86130, 40 bytes long.
 Data: <&#208;o \9      _9   > D0 6F F8 5C 39 01 00 00 80 88 0E 5F 39 01 00 00 
{264} normal block at 0x000001395CF86AD0, 16 bytes long.
 Data: <Py \9           > 50 79 F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001395CF87390, 16 bytes long.
 Data: <(y \9           > 28 79 F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001395CF82510, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001395CF872F0, 16 bytes long.
 Data: < y \9           > 00 79 F8 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001395CF87900, 992 bytes long.
 Data: < r \9    % \9   > F0 72 F8 5C 39 01 00 00 10 25 F8 5C 39 01 00 00 
{96} normal block at 0x000001395CF823F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001395CF7E5B0, 16 bytes long.
 Data: < &#195; \9           > 80 C3 F6 5C 39 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001395CF6C380, 40 bytes long.
 Data: <&#176;  \9    # \9   > B0 E5 F7 5C 39 01 00 00 F0 23 F8 5C 39 01 00 00 
{71} normal block at 0x000001395CF7EBA0, 16 bytes long.
 Data: <  &#192;\            > 80 EA C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001395CF7EAB0, 16 bytes long.
 Data: <@ &#192;\            > 40 E9 C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001395CF7ECE0, 16 bytes long.
 Data: < W&#189;\            > F8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001395CF7E920, 16 bytes long.
 Data: <&#216;W&#189;\            > D8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001395CF7EF10, 16 bytes long.
 Data: <P &#189;\            > 50 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001395CF7E880, 16 bytes long.
 Data: <0 &#189;\            > 30 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001395CF7E510, 16 bytes long.
 Data: <  &#189;\            > E0 02 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001395CF7E970, 16 bytes long.
 Data: <  &#189;\            > 10 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001395CF7E290, 16 bytes long.
 Data: <p &#189;\            > 70 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001395CF7E470, 16 bytes long.
 Data: < &#192;&#187;\            > 18 C0 BB 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>