Task 38606425

Name MCL1_A14_A04_r0_1-QUICO_ATM_OpenFF_MCL1-0-6-RND8234_0
Workunit 31560214
Created 14 Apr 2026, 8:03:06 UTC
Sent 14 Apr 2026, 8:03:15 UTC
Report deadline 19 Apr 2026, 8:03:15 UTC
Received 14 Apr 2026, 10:32:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 2 hours 28 min 23 sec
CPU time 2 hours 26 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 472.19 MB
Peak swap size 6.47 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:04:10 (18100): wrapper (7.9.26016): starting
04:04:10 (18100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A04_0.pdb
QB_A14_A04_0.xml
QB_A14_A04.inpcrd
QB_A14_A04_input.yaml
QB_A14_A04.pdb
QB_A14_A04.prmtop
QB_A14_A04_sys.xml
run.bat
run.sh
04:04:11 (18100): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:04:11 (18100): 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
06:31:41 (18100): C:/Windows/system32/cmd.exe exited; CPU time 8785.421875
06:31:41 (18100): 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: 142972543 bytes.
Dumping objects ->
{3835463} normal block at 0x000002623D056C00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000002623D0570D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000002623D056FF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835430} normal block at 0x000002623D056F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000002623D056EA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835388} normal block at 0x000002623ED25430, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835377} normal block at 0x000002623ED3F240, 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) : {3835374} normal block at 0x000002623D04E020, 8 bytes long.
 Data: <  J=b   > 00 00 4A 3D 62 02 00 00 
{3834652} normal block at 0x000002623ED3F660, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002623D04E2A0, 8 bytes long.
 Data: <P&#219; =b   > 50 DB 03 3D 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002623D041300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002623D042540, 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 0x000002623D055700, 16 bytes long.
 Data: <&#216;i =b           > D8 69 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002623D056060, 16 bytes long.
 Data: <&#176;i =b           > B0 69 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002623D050860, 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 0x000002623D0555C0, 16 bytes long.
 Data: < i =b           > 88 69 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002623D0554D0, 16 bytes long.
 Data: <`i =b           > 60 69 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002623D0557A0, 16 bytes long.
 Data: <8i =b           > 38 69 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002623D055D40, 16 bytes long.
 Data: < i =b           > 10 69 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002623D056DC0, 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 0x000002623D0553E0, 16 bytes long.
 Data: <   =b           > 88 0B 04 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002623D050560, 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 0x000002623D0559D0, 16 bytes long.
 Data: <`  =b           > 60 0B 04 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002623D056010, 16 bytes long.
 Data: <8  =b           > 38 0B 04 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002623D055520, 16 bytes long.
 Data: <   =b           > 10 0B 04 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002623D055CA0, 16 bytes long.
 Data: <&#232;  =b           > E8 0A 04 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002623D0556B0, 16 bytes long.
 Data: <&#192;  =b           > C0 0A 04 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002623D055FC0, 16 bytes long.
 Data: <   =b           > 98 0A 04 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002623D04FB40, 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 0x000002623D056240, 16 bytes long.
 Data: <p  =b           > 70 0A 04 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002623D040A70, 320 bytes long.
 Data: <@b =b   @&#251; =b   > 40 62 05 3D 62 02 00 00 40 FB 04 3D 62 02 00 00 
{274} normal block at 0x000002623D0558E0, 16 bytes long.
 Data: <&#240;h =b           > F0 68 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002623D055E30, 16 bytes long.
 Data: <&#200;h =b           > C8 68 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002623D050680, 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 0x000002623D0561F0, 16 bytes long.
 Data: <&#160;h =b           > A0 68 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002623D0505C0, 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 0x000002623D055660, 16 bytes long.
 Data: <&#232;g =b           > E8 67 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002623D055890, 16 bytes long.
 Data: <&#192;g =b           > C0 67 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002623D055390, 16 bytes long.
 Data: < g =b           > 98 67 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002623D055840, 16 bytes long.
 Data: <pg =b           > 70 67 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002623D055980, 16 bytes long.
 Data: <Hg =b           > 48 67 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002623D055F70, 16 bytes long.
 Data: < g =b           > 20 67 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002623D055340, 16 bytes long.
 Data: <&#176;&#214; =b           > B0 D6 03 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002623D03D6B0, 40 bytes long.
 Data: <@S =b   0T&#210;>b   > 40 53 05 3D 62 02 00 00 30 54 D2 3E 62 02 00 00 
{260} normal block at 0x000002623D055750, 16 bytes long.
 Data: < g =b           > 00 67 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002623D055570, 16 bytes long.
 Data: <&#216;f =b           > D8 66 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002623D050800, 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 0x000002623D055F20, 16 bytes long.
 Data: <&#176;f =b           > B0 66 05 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002623D0566B0, 992 bytes long.
 Data: < _ =b      =b   > 20 5F 05 3D 62 02 00 00 00 08 05 3D 62 02 00 00 
{92} normal block at 0x000002623D04FAE0, 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 0x000002623D04E200, 16 bytes long.
 Data: <&#192;&#202; =b           > C0 CA 03 3D 62 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002623D03CAC0, 40 bytes long.
 Data: < &#226; =b   &#224;&#250; =b   > 00 E2 04 3D 62 02 00 00 E0 FA 04 3D 62 02 00 00 
{69} normal block at 0x000002623D04DAD0, 16 bytes long.
 Data: < &#234;&#207;`&#247;           > 80 EA CF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002623D04E340, 16 bytes long.
 Data: <@&#233;&#207;`&#247;           > 40 E9 CF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002623D04E1B0, 16 bytes long.
 Data: <&#248;W&#204;`&#247;           > F8 57 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002623D04DBC0, 16 bytes long.
 Data: <&#216;W&#204;`&#247;           > D8 57 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002623D04D940, 16 bytes long.
 Data: <P &#204;`&#247;           > 50 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002623D04E110, 16 bytes long.
 Data: <0 &#204;`&#247;           > 30 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002623D04D9E0, 16 bytes long.
 Data: <&#224; &#204;`&#247;           > E0 02 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002623D04DCB0, 16 bytes long.
 Data: <  &#204;`&#247;           > 10 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002623D04E570, 16 bytes long.
 Data: <p &#204;`&#247;           > 70 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002623D04DC60, 16 bytes long.
 Data: < &#192;&#202;`&#247;           > 18 C0 CA 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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