Task 38628600

Name MCL1_RE_A24_A42_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND4380_0
Workunit 31578213
Created 24 Apr 2026, 20:13:28 UTC
Sent 24 Apr 2026, 20:13:30 UTC
Report deadline 29 Apr 2026, 20:13:30 UTC
Received 25 Apr 2026, 17:18:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 3 hours 37 min 38 sec
CPU time 3 hours 37 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 549.91 MB
Peak swap size 24.62 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:47:11 (27592): wrapper (7.9.26016): starting
15:47:11 (27592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A42_0.pdb
QB_A24_A42_0.xml
QB_A24_A42.inpcrd
QB_A24_A42_input.yaml
QB_A24_A42.pdb
QB_A24_A42.prmtop
QB_A24_A42_sys.xml
run.bat
run.sh
15:47:12 (27592): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:47:12 (27592): 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\3\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\3\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
19:17:44 (27592): C:/Windows/system32/cmd.exe exited; CPU time 13058.250000
19:17:44 (27592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 449474288 bytes.
Dumping objects ->
{3835556} normal block at 0x0000024FCAEBA5E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000024FCAEB9F50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x0000024FCAE95300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835523} normal block at 0x0000024FCAE95290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x0000024FCAE955A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835481} normal block at 0x0000024FCCC59FB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000024FCCC6D470, 85 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) : {3835467} normal block at 0x0000024FCAE8DC30, 8 bytes long.
 Data: <  &#131;&#204;O   > 00 00 83 CC 4F 02 00 00 
{3834685} normal block at 0x0000024FCCC6D790, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000024FCAE8D820, 8 bytes long.
 Data: <&#160;E&#206;&#204;O   > A0 45 CE CC 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000024FCAE816C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024FCAE82010, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000024FCAE95E10, 16 bytes long.
 Data: <Xk&#233;&#202;O           > 58 6B E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024FCAE95CD0, 16 bytes long.
 Data: <0k&#233;&#202;O           > 30 6B E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024FCAE911D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000024FCAE95BE0, 16 bytes long.
 Data: < k&#233;&#202;O           > 08 6B E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024FCAE96770, 16 bytes long.
 Data: <&#224;j&#233;&#202;O           > E0 6A E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024FCAE96090, 16 bytes long.
 Data: <&#184;j&#233;&#202;O           > B8 6A E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024FCAE964F0, 16 bytes long.
 Data: < j&#233;&#202;O           > 90 6A E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024FCAE95760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000024FCAE966D0, 16 bytes long.
 Data: <H &#232;&#202;O           > 48 0A E8 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024FCAE90B10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000024FCAE95B40, 16 bytes long.
 Data: <  &#232;&#202;O           > 20 0A E8 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024FCAE95AA0, 16 bytes long.
 Data: <&#248;	&#232;&#202;O           > F8 09 E8 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024FCAE95C80, 16 bytes long.
 Data: <&#208;	&#232;&#202;O           > D0 09 E8 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024FCAE96450, 16 bytes long.
 Data: <&#168;	&#232;&#202;O           > A8 09 E8 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024FCAE95DC0, 16 bytes long.
 Data: < 	&#232;&#202;O           > 80 09 E8 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024FCAE96180, 16 bytes long.
 Data: <X	&#232;&#202;O           > 58 09 E8 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024FCAE91950, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000024FCAE96400, 16 bytes long.
 Data: <0	&#232;&#202;O           > 30 09 E8 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024FCAE80930, 320 bytes long.
 Data: < d&#233;&#202;O   P &#233;&#202;O   > 00 64 E9 CA 4F 02 00 00 50 19 E9 CA 4F 02 00 00 
{273} normal block at 0x0000024FCAE96360, 16 bytes long.
 Data: <pj&#233;&#202;O           > 70 6A E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024FCAE95B90, 16 bytes long.
 Data: <Hj&#233;&#202;O           > 48 6A E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024FCAE91530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000024FCAE95D70, 16 bytes long.
 Data: < j&#233;&#202;O           > 20 6A E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024FCAE90BD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000024FCAE96270, 16 bytes long.
 Data: <hi&#233;&#202;O           > 68 69 E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024FCAE95E60, 16 bytes long.
 Data: <@i&#233;&#202;O           > 40 69 E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024FCAE95A50, 16 bytes long.
 Data: < i&#233;&#202;O           > 18 69 E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024FCAE964A0, 16 bytes long.
 Data: <&#240;h&#233;&#202;O           > F0 68 E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024FCAE963B0, 16 bytes long.
 Data: <&#200;h&#233;&#202;O           > C8 68 E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024FCAE95C30, 16 bytes long.
 Data: <&#160;h&#233;&#202;O           > A0 68 E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024FCAE95D20, 16 bytes long.
 Data: <PT&#233;&#202;O           > 50 54 E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024FCAE95450, 40 bytes long.
 Data: < ]&#233;&#202;O   &#176;&#159;&#197;&#204;O   > 20 5D E9 CA 4F 02 00 00 B0 9F C5 CC 4F 02 00 00 
{259} normal block at 0x0000024FCAE96130, 16 bytes long.
 Data: < h&#233;&#202;O           > 80 68 E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024FCAE96310, 16 bytes long.
 Data: <Xh&#233;&#202;O           > 58 68 E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024FCAE91110, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000024FCAE95FA0, 16 bytes long.
 Data: <0h&#233;&#202;O           > 30 68 E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024FCAE96830, 992 bytes long.
 Data: <&#160;_&#233;&#202;O     &#233;&#202;O   > A0 5F E9 CA 4F 02 00 00 10 11 E9 CA 4F 02 00 00 
{91} normal block at 0x0000024FCAE90ED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000024FCAE8DEB0, 16 bytes long.
 Data: <&#224;S&#233;&#202;O           > E0 53 E9 CA 4F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000024FCAE953E0, 40 bytes long.
 Data: <&#176;&#222;&#232;&#202;O   &#208; &#233;&#202;O   > B0 DE E8 CA 4F 02 00 00 D0 0E E9 CA 4F 02 00 00 
{68} normal block at 0x0000024FCAE8DE10, 16 bytes long.
 Data: < &#234;r&#175;&#247;           > 80 EA 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024FCAE8D7D0, 16 bytes long.
 Data: <@&#233;r&#175;&#247;           > 40 E9 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024FCAE8DA50, 16 bytes long.
 Data: <&#248;Wo&#175;&#247;           > F8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024FCAE8D410, 16 bytes long.
 Data: <&#216;Wo&#175;&#247;           > D8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024FCAE8D460, 16 bytes long.
 Data: <P o&#175;&#247;           > 50 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024FCAE8DFF0, 16 bytes long.
 Data: <0 o&#175;&#247;           > 30 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024FCAE8DFA0, 16 bytes long.
 Data: <&#224; o&#175;&#247;           > E0 02 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024FCAE8D8C0, 16 bytes long.
 Data: <  o&#175;&#247;           > 10 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024FCAE8D910, 16 bytes long.
 Data: <p o&#175;&#247;           > 70 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024FCAE8DCD0, 16 bytes long.
 Data: < &#192;m&#175;&#247;           > 18 C0 6D AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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