Task 38621128

Name MCL1_A27_A24_r0_2-QUICO_ATM_OpenFF_MCL1-2-6-RND2939_2
Workunit 31571625
Created 19 Apr 2026, 21:56:02 UTC
Sent 19 Apr 2026, 21:56:12 UTC
Report deadline 24 Apr 2026, 21:56:12 UTC
Received 20 Apr 2026, 16:58:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 2 hours 38 min 56 sec
CPU time 2 hours 38 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.11 MB
Peak swap size 9.57 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.10</core_client_version>
<![CDATA[
<stderr_txt>
17:20:52 (11868): wrapper (7.9.26016): starting
17:20:52 (11868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A24_0.pdb
QB_A27_A24_0.xml
QB_A27_A24.inpcrd
QB_A27_A24_input.yaml
QB_A27_A24.pdb
QB_A27_A24.prmtop
QB_A27_A24_sys.xml
run.bat
run.sh
17:20:54 (11868): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:20:54 (11868): 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\6\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\6\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
19:58:18 (11868): C:/Windows/system32/cmd.exe exited; CPU time 9533.906250
19:58:18 (11868): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 150233669 bytes.
Dumping objects ->
{3835589} normal block at 0x000002BBE2738750, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835578} normal block at 0x000002BBE2738670, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x000002BBE2738600, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835556} normal block at 0x000002BBE2738980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000002BBE2738590, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835514} normal block at 0x000002BBE43FE020, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000002BBE2724AF0, 255 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) : {3835500} normal block at 0x000002BBE272DDB0, 8 bytes long.
 Data: <  l&#226;&#187;   > 00 00 6C E2 BB 02 00 00 
{3834716} normal block at 0x000002BBE27249B0, 255 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 0x000002BBE272E760, 8 bytes long.
 Data: <0&#235;0&#228;&#187;   > 30 EB 30 E4 BB 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002BBE27253B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002BBE2725690, 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 0x000002BBE2739B50, 16 bytes long.
 Data: < &#164;s&#226;&#187;           > 88 A4 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BBE2739740, 16 bytes long.
 Data: <`&#164;s&#226;&#187;           > 60 A4 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BBE2733560, 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 0x000002BBE27396F0, 16 bytes long.
 Data: <8&#164;s&#226;&#187;           > 38 A4 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BBE2739B00, 16 bytes long.
 Data: < &#164;s&#226;&#187;           > 10 A4 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BBE2739510, 16 bytes long.
 Data: <&#232;&#163;s&#226;&#187;           > E8 A3 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BBE273A0F0, 16 bytes long.
 Data: <&#192;&#163;s&#226;&#187;           > C0 A3 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BBE2738440, 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 0x000002BBE2739380, 16 bytes long.
 Data: <&#184;;r&#226;&#187;           > B8 3B 72 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BBE27339E0, 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 0x000002BBE27391A0, 16 bytes long.
 Data: <&#144;;r&#226;&#187;           > 90 3B 72 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BBE273A0A0, 16 bytes long.
 Data: <h;r&#226;&#187;           > 68 3B 72 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BBE27394C0, 16 bytes long.
 Data: <@;r&#226;&#187;           > 40 3B 72 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BBE2739EC0, 16 bytes long.
 Data: < ;r&#226;&#187;           > 18 3B 72 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BBE27395B0, 16 bytes long.
 Data: <&#240;:r&#226;&#187;           > F0 3A 72 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BBE27392E0, 16 bytes long.
 Data: <&#200;:r&#226;&#187;           > C8 3A 72 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BBE2732FC0, 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 0x000002BBE2739E20, 16 bytes long.
 Data: <&#160;:r&#226;&#187;           > A0 3A 72 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BBE2723AA0, 320 bytes long.
 Data: < &#158;s&#226;&#187;   &#192;/s&#226;&#187;   > 20 9E 73 E2 BB 02 00 00 C0 2F 73 E2 BB 02 00 00 
{275} normal block at 0x000002BBE2739DD0, 16 bytes long.
 Data: <&#160;&#163;s&#226;&#187;           > A0 A3 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BBE2739920, 16 bytes long.
 Data: <x&#163;s&#226;&#187;           > 78 A3 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BBE2732DE0, 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 0x000002BBE2739AB0, 16 bytes long.
 Data: <P&#163;s&#226;&#187;           > 50 A3 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BBE2732D80, 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 0x000002BBE27396A0, 16 bytes long.
 Data: < &#162;s&#226;&#187;           > 98 A2 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BBE2739830, 16 bytes long.
 Data: <p&#162;s&#226;&#187;           > 70 A2 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BBE2739240, 16 bytes long.
 Data: <H&#162;s&#226;&#187;           > 48 A2 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BBE2739790, 16 bytes long.
 Data: < &#162;s&#226;&#187;           > 20 A2 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BBE2739F60, 16 bytes long.
 Data: <&#248;&#161;s&#226;&#187;           > F8 A1 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BBE27399C0, 16 bytes long.
 Data: <&#208;&#161;s&#226;&#187;           > D0 A1 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BBE2739D80, 16 bytes long.
 Data: <`&#138;s&#226;&#187;           > 60 8A 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BBE2738A60, 40 bytes long.
 Data: <&#128;&#157;s&#226;&#187;    &#224;?&#228;&#187;   > 80 9D 73 E2 BB 02 00 00 20 E0 3F E4 BB 02 00 00 
{261} normal block at 0x000002BBE2739560, 16 bytes long.
 Data: <&#176;&#161;s&#226;&#187;           > B0 A1 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BBE2739F10, 16 bytes long.
 Data: < &#161;s&#226;&#187;           > 88 A1 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BBE2732D20, 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 0x000002BBE2739A60, 16 bytes long.
 Data: <`&#161;s&#226;&#187;           > 60 A1 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002BBE273A160, 992 bytes long.
 Data: <`&#154;s&#226;&#187;    -s&#226;&#187;   > 60 9A 73 E2 BB 02 00 00 20 2D 73 E2 BB 02 00 00 
{93} normal block at 0x000002BBE2732C00, 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 0x000002BBE272E030, 16 bytes long.
 Data: <&#192;Hs&#226;&#187;           > C0 48 73 E2 BB 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002BBE27348C0, 40 bytes long.
 Data: <0&#224;r&#226;&#187;    ,s&#226;&#187;   > 30 E0 72 E2 BB 02 00 00 00 2C 73 E2 BB 02 00 00 
{70} normal block at 0x000002BBE272DD10, 16 bytes long.
 Data: <&#128;&#234; i&#247;           > 80 EA 00 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BBE272E670, 16 bytes long.
 Data: <@&#233; i&#247;           > 40 E9 00 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BBE272DCC0, 16 bytes long.
 Data: <&#248;W&#253;h&#247;           > F8 57 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BBE272E710, 16 bytes long.
 Data: <&#216;W&#253;h&#247;           > D8 57 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BBE272DB80, 16 bytes long.
 Data: <P &#253;h&#247;           > 50 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BBE272E7B0, 16 bytes long.
 Data: <0 &#253;h&#247;           > 30 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BBE272DBD0, 16 bytes long.
 Data: <&#224; &#253;h&#247;           > E0 02 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BBE272DEF0, 16 bytes long.
 Data: <  &#253;h&#247;           > 10 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BBE272E3F0, 16 bytes long.
 Data: <p &#253;h&#247;           > 70 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BBE272E490, 16 bytes long.
 Data: < &#192;&#251;h&#247;           > 18 C0 FB 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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