Task 38627171

Name MCL1_RE_A24_A32_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND8727_0
Workunit 31577177
Created 24 Apr 2026, 11:29:00 UTC
Sent 24 Apr 2026, 11:29:03 UTC
Report deadline 29 Apr 2026, 11:29:03 UTC
Received 24 Apr 2026, 20:13:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 2 hours 7 min 3 sec
CPU time 1 hours 54 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 514.41 MB
Peak swap size 8.11 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:06:21 (40224): wrapper (7.9.26016): starting
20:06:21 (40224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
20:06:22 (40224): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:06:22 (40224): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
22:12:53 (40224): C:/Windows/system32/cmd.exe exited; CPU time 6887.656250
22:12:53 (40224): 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: 130471155 bytes.
Dumping objects ->
{3835280} normal block at 0x000001A2AB04CF50, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835269} normal block at 0x000001A2AB04D0A0, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835258} normal block at 0x000001A2A93353D0, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835247} normal block at 0x000001A2A93351A0, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835236} normal block at 0x000001A2A9335130, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835205} normal block at 0x000001A2AB094E60, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835194} normal block at 0x000001A2AB0AEA80, 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) : {3835191} normal block at 0x000001A2A932E0E0, 8 bytes long.
 Data: <  /&#169;&#162;   > 00 00 2F A9 A2 01 00 00 
{3834568} normal block at 0x000001A2AB0AF4D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001A2A932DF50, 8 bytes long.
 Data: < E &#171;&#162;   > 80 45 12 AB A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A2A9321650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A2A93221E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A2A93360D0, 16 bytes long.
 Data: <hn3&#169;&#162;           > 68 6E 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A2A93366C0, 16 bytes long.
 Data: <@n3&#169;&#162;           > 40 6E 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A2A93301D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A2A93368F0, 16 bytes long.
 Data: < n3&#169;&#162;           > 18 6E 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A2A9335BD0, 16 bytes long.
 Data: <&#240;m3&#169;&#162;           > F0 6D 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A2A9336670, 16 bytes long.
 Data: <&#200;m3&#169;&#162;           > C8 6D 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A2A9336AD0, 16 bytes long.
 Data: <&#160;m3&#169;&#162;           > A0 6D 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A2A9335440, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A2A9335EF0, 16 bytes long.
 Data: <&#248;&#244;1&#169;&#162;           > F8 F4 31 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A2A932FDB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A2A9336210, 16 bytes long.
 Data: <&#208;&#244;1&#169;&#162;           > D0 F4 31 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A2A9336710, 16 bytes long.
 Data: <&#168;&#244;1&#169;&#162;           > A8 F4 31 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A2A9336530, 16 bytes long.
 Data: < &#244;1&#169;&#162;           > 80 F4 31 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A2A9335FE0, 16 bytes long.
 Data: <X&#244;1&#169;&#162;           > 58 F4 31 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A2A93368A0, 16 bytes long.
 Data: <0&#244;1&#169;&#162;           > 30 F4 31 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A2A9335B80, 16 bytes long.
 Data: < &#244;1&#169;&#162;           > 08 F4 31 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A2A932F990, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A2A9336620, 16 bytes long.
 Data: <&#224;&#243;1&#169;&#162;           > E0 F3 31 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A2A931F3E0, 320 bytes long.
 Data: < f3&#169;&#162;    &#249;2&#169;&#162;   > 20 66 33 A9 A2 01 00 00 90 F9 32 A9 A2 01 00 00 
{277} normal block at 0x000001A2A9336A80, 16 bytes long.
 Data: < m3&#169;&#162;           > 80 6D 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A2A9336800, 16 bytes long.
 Data: <Xm3&#169;&#162;           > 58 6D 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A2A9330110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A2A93365D0, 16 bytes long.
 Data: <0m3&#169;&#162;           > 30 6D 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A2A9330530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A2A9335EA0, 16 bytes long.
 Data: <xl3&#169;&#162;           > 78 6C 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A2A9335F40, 16 bytes long.
 Data: <Pl3&#169;&#162;           > 50 6C 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A2A9336300, 16 bytes long.
 Data: <(l3&#169;&#162;           > 28 6C 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A2A9336A30, 16 bytes long.
 Data: < l3&#169;&#162;           > 00 6C 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A2A93362B0, 16 bytes long.
 Data: <&#216;k3&#169;&#162;           > D8 6B 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A2A9335F90, 16 bytes long.
 Data: <&#176;k3&#169;&#162;           > B0 6B 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A2A9336990, 16 bytes long.
 Data: <&#176;T3&#169;&#162;           > B0 54 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A2A93354B0, 40 bytes long.
 Data: < i3&#169;&#162;   `N	&#171;&#162;   > 90 69 33 A9 A2 01 00 00 60 4E 09 AB A2 01 00 00 
{263} normal block at 0x000001A2A93367B0, 16 bytes long.
 Data: < k3&#169;&#162;           > 90 6B 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A2A9336120, 16 bytes long.
 Data: <hk3&#169;&#162;           > 68 6B 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A2A932F870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A2A9335E50, 16 bytes long.
 Data: <@k3&#169;&#162;           > 40 6B 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A2A9336B40, 992 bytes long.
 Data: <P^3&#169;&#162;   p&#248;2&#169;&#162;   > 50 5E 33 A9 A2 01 00 00 70 F8 32 A9 A2 01 00 00 
{95} normal block at 0x000001A2A932F930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A2A932DCD0, 16 bytes long.
 Data: <  3&#169;&#162;           > 10 10 33 A9 A2 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A2A9331010, 40 bytes long.
 Data: <&#208;&#220;2&#169;&#162;   0&#249;2&#169;&#162;   > D0 DC 32 A9 A2 01 00 00 30 F9 32 A9 A2 01 00 00 
{72} normal block at 0x000001A2A932D500, 16 bytes long.
 Data: < &#234;&#192;&#181;&#246;           > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A2A932E130, 16 bytes long.
 Data: <@&#233;&#192;&#181;&#246;           > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A2A932DAF0, 16 bytes long.
 Data: <&#248;W&#189;&#181;&#246;           > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A2A932E180, 16 bytes long.
 Data: <&#216;W&#189;&#181;&#246;           > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A2A932DAA0, 16 bytes long.
 Data: <P &#189;&#181;&#246;           > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A2A932DA50, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A2A932E3B0, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A2A932D870, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A2A932E270, 16 bytes long.
 Data: <p &#189;&#181;&#246;           > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A2A932E090, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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