Task 38612837

Name MCL1_A26_A40_r0_2-QUICO_ATM_OpenFF_MCL1-4-6-RND8480_2
Workunit 31564719
Created 16 Apr 2026, 12:28:54 UTC
Sent 16 Apr 2026, 12:28:57 UTC
Report deadline 21 Apr 2026, 12:28:57 UTC
Received 16 Apr 2026, 16:34:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598225
Run time 3 hours 51 min 19 sec
CPU time 3 hours 49 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,948.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.38 MB
Peak swap size 6.53 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:43:35 (34484): wrapper (7.9.26016): starting
08:43:35 (34484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A40_0.pdb
QB_A26_A40_0.xml
QB_A26_A40.inpcrd
QB_A26_A40_input.yaml
QB_A26_A40.pdb
QB_A26_A40.prmtop
QB_A26_A40_sys.xml
run.bat
run.sh
08:43:36 (34484): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:43:36 (34484): 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
12:34:16 (34484): C:/Windows/system32/cmd.exe exited; CPU time 13777.468750
12:34:16 (34484): called boinc_finish(0)
0 bytes in 0 Free Blocks.
658 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: 214933765 bytes.
Dumping objects ->
{3835316} normal block at 0x0000028D8F82CEE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x0000028D8DC553A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000028D8DC552C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x0000028D8DC55330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000028D8DC55250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x0000028D8F876890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000028D8DC4B680, 201 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) : {3835227} normal block at 0x0000028D8DC4DF80, 8 bytes long.
 Data: <        > 00 00 99 8F 8D 02 00 00 
{3834584} normal block at 0x0000028D8DC4C010, 201 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000028D8DC4E200, 8 bytes long.
 Data: <&#192;&#217;&#195;     > C0 D9 C3 8D 8D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000028D8DC41530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028D8DC42170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000028D8DC566A0, 16 bytes long.
 Data: <Xm&#197;             > 58 6D C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028D8DC56290, 16 bytes long.
 Data: <0m&#197;             > 30 6D C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028D8DC4FF70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000028D8DC55D40, 16 bytes long.
 Data: < m&#197;             > 08 6D C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028D8DC55AC0, 16 bytes long.
 Data: <&#224;l&#197;             > E0 6C C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028D8DC55CF0, 16 bytes long.
 Data: <&#184;l&#197;             > B8 6C C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028D8DC56650, 16 bytes long.
 Data: < l&#197;             > 90 6C C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028D8DC554F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000028D8DC55D90, 16 bytes long.
 Data: < &#245;&#195;             > 18 F5 C3 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028D8DC4FAF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000028D8DC56970, 16 bytes long.
 Data: <&#240;&#244;&#195;             > F0 F4 C3 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028D8DC561F0, 16 bytes long.
 Data: <&#200;&#244;&#195;             > C8 F4 C3 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028D8DC56150, 16 bytes long.
 Data: <&#160;&#244;&#195;             > A0 F4 C3 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028D8DC56600, 16 bytes long.
 Data: <x&#244;&#195;             > 78 F4 C3 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028D8DC55E30, 16 bytes long.
 Data: <P&#244;&#195;             > 50 F4 C3 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028D8DC561A0, 16 bytes long.
 Data: <(&#244;&#195;             > 28 F4 C3 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028D8DC4FF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000028D8DC56330, 16 bytes long.
 Data: < &#244;&#195;             > 00 F4 C3 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028D8DC3F400, 320 bytes long.
 Data: <0c&#197;      &#255;&#196;     > 30 63 C5 8D 8D 02 00 00 10 FF C4 8D 8D 02 00 00 
{275} normal block at 0x0000028D8DC55A70, 16 bytes long.
 Data: <pl&#197;             > 70 6C C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028D8DC569C0, 16 bytes long.
 Data: <Hl&#197;             > 48 6C C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028D8DC4F8B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000028D8DC55BB0, 16 bytes long.
 Data: < l&#197;             > 20 6C C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028D8DC4F850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000028D8DC55FC0, 16 bytes long.
 Data: <hk&#197;             > 68 6B C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028D8DC564C0, 16 bytes long.
 Data: <@k&#197;             > 40 6B C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028D8DC55C50, 16 bytes long.
 Data: < k&#197;             > 18 6B C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028D8DC55E80, 16 bytes long.
 Data: <&#240;j&#197;             > F0 6A C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028D8DC56420, 16 bytes long.
 Data: <&#200;j&#197;             > C8 6A C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028D8DC56100, 16 bytes long.
 Data: <&#160;j&#197;             > A0 6A C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028D8DC56920, 16 bytes long.
 Data: <&#176;O&#197;             > B0 4F C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028D8DC54FB0, 40 bytes long.
 Data: < i&#197;      h&#135;     > 20 69 C5 8D 8D 02 00 00 90 68 87 8F 8D 02 00 00 
{261} normal block at 0x0000028D8DC560B0, 16 bytes long.
 Data: < j&#197;             > 80 6A C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028D8DC568D0, 16 bytes long.
 Data: <Xj&#197;             > 58 6A C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028D8DC4FC70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000028D8DC56240, 16 bytes long.
 Data: <0j&#197;             > 30 6A C5 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028D8DC56A30, 992 bytes long.
 Data: <@b&#197;     p&#252;&#196;     > 40 62 C5 8D 8D 02 00 00 70 FC C4 8D 8D 02 00 00 
{93} normal block at 0x0000028D8DC505D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000028D8DC4E070, 16 bytes long.
 Data: <&#224;&#229;&#195;             > E0 E5 C3 8D 8D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000028D8DC3E5E0, 40 bytes long.
 Data: <p&#224;&#196;     &#208; &#197;     > 70 E0 C4 8D 8D 02 00 00 D0 05 C5 8D 8D 02 00 00 
{70} normal block at 0x0000028D8DC4D710, 16 bytes long.
 Data: < &#234;&#170;&#248;&#247;           > 80 EA AA F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028D8DC4D7B0, 16 bytes long.
 Data: <@&#233;&#170;&#248;&#247;           > 40 E9 AA F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028D8DC4D940, 16 bytes long.
 Data: <&#248;W&#167;&#248;&#247;           > F8 57 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028D8DC4DD00, 16 bytes long.
 Data: <&#216;W&#167;&#248;&#247;           > D8 57 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028D8DC4E160, 16 bytes long.
 Data: <P &#167;&#248;&#247;           > 50 04 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028D8DC4D6C0, 16 bytes long.
 Data: <0 &#167;&#248;&#247;           > 30 04 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028D8DC4E340, 16 bytes long.
 Data: <&#224; &#167;&#248;&#247;           > E0 02 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028D8DC4D620, 16 bytes long.
 Data: <  &#167;&#248;&#247;           > 10 04 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028D8DC4DCB0, 16 bytes long.
 Data: <p &#167;&#248;&#247;           > 70 04 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028D8DC4E2F0, 16 bytes long.
 Data: < &#192;&#165;&#248;&#247;           > 18 C0 A5 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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