Task 38638844

Name MCL1_RE_A24_A33_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND6130_0
Workunit 31586551
Created 30 Apr 2026, 11:27:54 UTC
Sent 30 Apr 2026, 11:27:59 UTC
Report deadline 5 May 2026, 11:27:59 UTC
Received 1 May 2026, 9:51:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641718
Run time 4 hours 48 min 42 sec
CPU time 4 hours 29 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,256.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 443.60 MB
Peak swap size 1.98 GB
Peak disk usage 3.75 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:04:08 (6552): wrapper (7.9.26016): starting
23:04:08 (6552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A33_0.pdb
QB_A24_A33_0.xml
QB_A24_A33.inpcrd
QB_A24_A33_input.yaml
QB_A24_A33.pdb
QB_A24_A33.prmtop
QB_A24_A33_sys.xml
run.bat
run.sh
23:04:10 (6552): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:04:10 (6552): 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
03:51:02 (6552): C:/Windows/system32/cmd.exe exited; CPU time 16170.218750
03:51:02 (6552): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 187036839 bytes.
Dumping objects ->
{3835451} normal block at 0x0000022C45FDA4A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x0000022C45FDA130, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x0000022C45FDA3F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x0000022C45FD9F20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x0000022C45FD9E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x0000022C47F79820, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x0000022C45FC7090, 235 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) : {3835362} normal block at 0x0000022C45FD1030, 8 bytes long.
 Data: <  *F,   > 00 00 2A 46 2C 02 00 00 
{3834647} normal block at 0x0000022C45FC3650, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000022C45FD10B0, 8 bytes long.
 Data: < &#228;&#248;G,   > 90 E4 F8 47 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000022C45FC9D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022C45FB3E20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000022C45FDCAA0, 16 bytes long.
 Data: <&#216;&#155;&#252;E,           > D8 9B FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022C45FDD040, 16 bytes long.
 Data: <&#176;&#155;&#252;E,           > B0 9B FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022C45FC2AA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000022C45FDC860, 16 bytes long.
 Data: < &#155;&#252;E,           > 88 9B FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022C45FDCFB0, 16 bytes long.
 Data: <`&#155;&#252;E,           > 60 9B FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022C45FDC740, 16 bytes long.
 Data: <8&#155;&#252;E,           > 38 9B FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022C45FDE630, 16 bytes long.
 Data: < &#155;&#252;E,           > 10 9B FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C45FDA340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000022C45FDE510, 16 bytes long.
 Data: < &#203;&#252;E,           > 08 CB FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022C45FC2A00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000022C45FDD1F0, 16 bytes long.
 Data: <&#224;&#202;&#252;E,           > E0 CA FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022C45FDC7D0, 16 bytes long.
 Data: <&#184;&#202;&#252;E,           > B8 CA FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022C45FDC8F0, 16 bytes long.
 Data: < &#202;&#252;E,           > 90 CA FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022C45FDE480, 16 bytes long.
 Data: <h&#202;&#252;E,           > 68 CA FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022C45FDDCA0, 16 bytes long.
 Data: <@&#202;&#252;E,           > 40 CA FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022C45FDE360, 16 bytes long.
 Data: < &#202;&#252;E,           > 18 CA FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C45FC2960, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000022C45FDE120, 16 bytes long.
 Data: <&#240;&#201;&#252;E,           > F0 C9 FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022C45FCC9F0, 320 bytes long.
 Data: < &#225;&#253;E,   `)&#252;E,   > 20 E1 FD 45 2C 02 00 00 60 29 FC 45 2C 02 00 00 
{269} normal block at 0x0000022C45FDCA10, 16 bytes long.
 Data: <&#240;&#154;&#252;E,           > F0 9A FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022C45FDE240, 16 bytes long.
 Data: <&#200;&#154;&#252;E,           > C8 9A FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022C45FC2DC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000022C45FDCD70, 16 bytes long.
 Data: <&#160;&#154;&#252;E,           > A0 9A FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022C45FC2B40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000022C45FDD0D0, 16 bytes long.
 Data: <&#232; &#252;E,           > E8 99 FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022C45FDD5E0, 16 bytes long.
 Data: <&#192; &#252;E,           > C0 99 FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022C45FDCBC0, 16 bytes long.
 Data: <  &#252;E,           > 98 99 FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022C45FDCF20, 16 bytes long.
 Data: <p &#252;E,           > 70 99 FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022C45FDD550, 16 bytes long.
 Data: <H &#252;E,           > 48 99 FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022C45FDCE00, 16 bytes long.
 Data: <  &#252;E,           > 20 99 FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022C45FDCCE0, 16 bytes long.
 Data: <@0&#252;E,           > 40 30 FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022C45FC3040, 40 bytes long.
 Data: <&#224;&#204;&#253;E,     &#247;G,   > E0 CC FD 45 2C 02 00 00 20 98 F7 47 2C 02 00 00 
{255} normal block at 0x0000022C45FDCB30, 16 bytes long.
 Data: <  &#252;E,           > 00 99 FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022C45FDCE90, 16 bytes long.
 Data: <&#216; &#252;E,           > D8 98 FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022C45FC2640, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000022C45FDD280, 16 bytes long.
 Data: <&#176; &#252;E,           > B0 98 FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000022C45FC98B0, 992 bytes long.
 Data: < &#210;&#253;E,   @&&#252;E,   > 80 D2 FD 45 2C 02 00 00 40 26 FC 45 2C 02 00 00 
{87} normal block at 0x0000022C45FC28C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000022C45FC5A40, 16 bytes long.
 Data: <&#160;%&#252;E,           > A0 25 FC 45 2C 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000022C45FC25A0, 40 bytes long.
 Data: <@Z&#252;E,   &#192;(&#252;E,   > 40 5A FC 45 2C 02 00 00 C0 28 FC 45 2C 02 00 00 
{64} normal block at 0x0000022C45FC6610, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022C45FC6580, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022C45FC64F0, 16 bytes long.
 Data: <&#248;W&#138; &#246;           > F8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022C45FC66A0, 16 bytes long.
 Data: <&#216;W&#138; &#246;           > D8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022C45FC6190, 16 bytes long.
 Data: <P &#138; &#246;           > 50 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022C45FC6100, 16 bytes long.
 Data: <0 &#138; &#246;           > 30 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022C45FC6730, 16 bytes long.
 Data: <&#224; &#138; &#246;           > E0 02 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022C45FC5F50, 16 bytes long.
 Data: <  &#138; &#246;           > 10 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022C45FC5D10, 16 bytes long.
 Data: <p &#138; &#246;           > 70 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022C45FC5B60, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 88 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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