Task 38607258

Name MCL1_A37_A11_r0_4-QUICO_ATM_OpenFF_MCL1-0-6-RND8165_5
Workunit 31560579
Created 14 Apr 2026, 9:01:10 UTC
Sent 14 Apr 2026, 9:01:45 UTC
Report deadline 19 Apr 2026, 9:01:45 UTC
Received 14 Apr 2026, 18:01:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651099
Run time 3 hours 4 min 3 sec
CPU time 2 hours 57 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.94 MB
Peak swap size 3.63 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:58:21 (17456): wrapper (7.9.26016): starting
16:58:21 (17456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
run.bat
run.sh
16:58:22 (17456): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:58:22 (17456): 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\2\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\2\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
20:00:44 (17456): C:/Windows/system32/cmd.exe exited; CPU time 10620.687500
20:00:44 (17456): 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: 169196621 bytes.
Dumping objects ->
{3835470} normal block at 0x000002227164F470, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000002227164E670, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835448} normal block at 0x000002227164F550, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835437} normal block at 0x000002227164F390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835426} normal block at 0x000002226FA36610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835395} normal block at 0x000002227169D650, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x00000222716B00F0, 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) : {3835381} normal block at 0x000002226FA2ED00, 8 bytes long.
 Data: <  &#159;o"   > 00 00 9F 6F 22 02 00 00 
{3834660} normal block at 0x00000222716B03B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002226FA2E6C0, 8 bytes long.
 Data: <`&#220;&#161;o"   > 60 DC A1 6F 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002226FA221E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002226FA22F10, 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 0x000002226FA374C0, 16 bytes long.
 Data: <&#168; &#163;o"           > A8 7F A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002226FA37420, 16 bytes long.
 Data: <  &#163;o"           > 80 7F A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002226FA31420, 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 0x000002226FA376F0, 16 bytes long.
 Data: <X &#163;o"           > 58 7F A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002226FA371A0, 16 bytes long.
 Data: <0 &#163;o"           > 30 7F A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002226FA37970, 16 bytes long.
 Data: <  &#163;o"           > 08 7F A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002226FA36CA0, 16 bytes long.
 Data: <&#224;~&#163;o"           > E0 7E A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002226FA36530, 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 0x000002226FA37510, 16 bytes long.
 Data: < <&#162;o"           > 88 3C A2 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002226FA30DC0, 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 0x000002226FA37330, 16 bytes long.
 Data: <`<&#162;o"           > 60 3C A2 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002226FA379C0, 16 bytes long.
 Data: <8<&#162;o"           > 38 3C A2 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002226FA36DE0, 16 bytes long.
 Data: < <&#162;o"           > 10 3C A2 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002226FA37100, 16 bytes long.
 Data: <&#232;;&#162;o"           > E8 3B A2 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002226FA37380, 16 bytes long.
 Data: <&#192;;&#162;o"           > C0 3B A2 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002226FA37010, 16 bytes long.
 Data: < ;&#162;o"           > 98 3B A2 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002226FA30F40, 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 0x000002226FA36D90, 16 bytes long.
 Data: <p;&#162;o"           > 70 3B A2 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002226FA23B70, 320 bytes long.
 Data: < m&#163;o"   @ &#163;o"   > 90 6D A3 6F 22 02 00 00 40 0F A3 6F 22 02 00 00 
{278} normal block at 0x000002226FA37650, 16 bytes long.
 Data: <&#192;~&#163;o"           > C0 7E A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002226FA37600, 16 bytes long.
 Data: < ~&#163;o"           > 98 7E A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002226FA30D60, 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 0x000002226FA371F0, 16 bytes long.
 Data: <p~&#163;o"           > 70 7E A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002226FA30A00, 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 0x000002226FA373D0, 16 bytes long.
 Data: <&#184;}&#163;o"           > B8 7D A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002226FA36F70, 16 bytes long.
 Data: < }&#163;o"           > 90 7D A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002226FA37150, 16 bytes long.
 Data: <h}&#163;o"           > 68 7D A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002226FA36B10, 16 bytes long.
 Data: <@}&#163;o"           > 40 7D A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002226FA36BB0, 16 bytes long.
 Data: < }&#163;o"           > 18 7D A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002226FA376A0, 16 bytes long.
 Data: <&#240;|&#163;o"           > F0 7C A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002226FA37A60, 16 bytes long.
 Data: <@a&#163;o"           > 40 61 A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002226FA36140, 40 bytes long.
 Data: <`z&#163;o"   P&#214;iq"   > 60 7A A3 6F 22 02 00 00 50 D6 69 71 22 02 00 00 
{264} normal block at 0x000002226FA37470, 16 bytes long.
 Data: <&#208;|&#163;o"           > D0 7C A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002226FA36FC0, 16 bytes long.
 Data: <&#168;|&#163;o"           > A8 7C A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002226FA30B20, 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 0x000002226FA370B0, 16 bytes long.
 Data: < |&#163;o"           > 80 7C A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002226FA37C80, 992 bytes long.
 Data: <&#176;p&#163;o"     &#163;o"   > B0 70 A3 6F 22 02 00 00 20 0B A3 6F 22 02 00 00 
{96} normal block at 0x000002226FA31180, 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 0x000002226FA2E670, 16 bytes long.
 Data: < b&#163;o"           > 90 62 A3 6F 22 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002226FA36290, 40 bytes long.
 Data: <p&#230;&#162;o"     &#163;o"   > 70 E6 A2 6F 22 02 00 00 80 11 A3 6F 22 02 00 00 
{73} normal block at 0x000002226FA2E620, 16 bytes long.
 Data: < &#234;&#254;X&#246;           > 80 EA FE 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002226FA2E580, 16 bytes long.
 Data: <@&#233;&#254;X&#246;           > 40 E9 FE 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002226FA2EFD0, 16 bytes long.
 Data: <&#248;W&#251;X&#246;           > F8 57 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002226FA2E8F0, 16 bytes long.
 Data: <&#216;W&#251;X&#246;           > D8 57 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002226FA2EE90, 16 bytes long.
 Data: <P &#251;X&#246;           > 50 04 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002226FA2EE40, 16 bytes long.
 Data: <0 &#251;X&#246;           > 30 04 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002226FA2F1B0, 16 bytes long.
 Data: <&#224; &#251;X&#246;           > E0 02 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002226FA2F0C0, 16 bytes long.
 Data: <  &#251;X&#246;           > 10 04 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002226FA2E9E0, 16 bytes long.
 Data: <p &#251;X&#246;           > 70 04 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002226FA2F3E0, 16 bytes long.
 Data: < &#192;&#249;X&#246;           > 18 C0 F9 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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