Task 38610241

Name MCL1_A20_A04_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND6430_0
Workunit 31563176
Created 15 Apr 2026, 7:58:59 UTC
Sent 15 Apr 2026, 7:59:09 UTC
Report deadline 20 Apr 2026, 7:59:09 UTC
Received 16 Apr 2026, 1:51:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 3 hours 29 min 3 sec
CPU time 3 hours 4 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.63 MB
Peak swap size 12.83 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:23:05 (2396): wrapper (7.9.26016): starting
00:23:05 (2396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
00:23:06 (2396): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:23:06 (2396): 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:\BOINC\005\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:\BOINC\005\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
03:51:24 (2396): C:/Windows/system32/cmd.exe exited; CPU time 11054.671875
03:51:24 (2396): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 376472021 bytes.
Dumping objects ->
{3835246} normal block at 0x000001B9CD545EC0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x000001B9CF3A46A0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x000001B9CF3A3C80, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835213} normal block at 0x000001B9CF3A4A00, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x000001B9CF3A3980, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x000001B9CD546390, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x000001B9CD58EE90, 140 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) : {3835157} normal block at 0x000001B9CD53D9B0, 8 bytes long.
 Data: <  &#188;&#205;&#185;   > 00 00 BC CD B9 01 00 00 
{3834543} normal block at 0x000001B9CD58DB10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001B9CD53D5F0, 8 bytes long.
 Data: <01;&#207;&#185;   > 30 31 3B CF B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001B9CD530B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B9CD5324A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001B9CD5448D0, 16 bytes long.
 Data: < \T&#205;&#185;           > 98 5C 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B9CD544E20, 16 bytes long.
 Data: <p\T&#205;&#185;           > 70 5C 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B9CD5402D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001B9CD545410, 16 bytes long.
 Data: <H\T&#205;&#185;           > 48 5C 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B9CD545140, 16 bytes long.
 Data: < \T&#205;&#185;           > 20 5C 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B9CD544920, 16 bytes long.
 Data: <&#248;[T&#205;&#185;           > F8 5B 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B9CD545050, 16 bytes long.
 Data: <&#208;[T&#205;&#185;           > D0 5B 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B9CD546400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001B9CD5453C0, 16 bytes long.
 Data: <H S&#205;&#185;           > 48 05 53 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B9CD540E70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001B9CD544740, 16 bytes long.
 Data: <  S&#205;&#185;           > 20 05 53 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B9CD544880, 16 bytes long.
 Data: <&#248; S&#205;&#185;           > F8 04 53 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B9CD5450F0, 16 bytes long.
 Data: <&#208; S&#205;&#185;           > D0 04 53 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B9CD544C90, 16 bytes long.
 Data: <&#168; S&#205;&#185;           > A8 04 53 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B9CD5446F0, 16 bytes long.
 Data: <  S&#205;&#185;           > 80 04 53 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B9CD5450A0, 16 bytes long.
 Data: <X S&#205;&#185;           > 58 04 53 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B9CD540E10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001B9CD544F10, 16 bytes long.
 Data: <0 S&#205;&#185;           > 30 04 53 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B9CD530430, 320 bytes long.
 Data: < OT&#205;&#185;     T&#205;&#185;   > 10 4F 54 CD B9 01 00 00 10 0E 54 CD B9 01 00 00 
{266} normal block at 0x000001B9CD544830, 16 bytes long.
 Data: <&#176;[T&#205;&#185;           > B0 5B 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B9CD544CE0, 16 bytes long.
 Data: < [T&#205;&#185;           > 88 5B 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B9CD541110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001B9CD544A60, 16 bytes long.
 Data: <`[T&#205;&#185;           > 60 5B 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B9CD5410B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001B9CD544AB0, 16 bytes long.
 Data: <&#168;ZT&#205;&#185;           > A8 5A 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B9CD545370, 16 bytes long.
 Data: < ZT&#205;&#185;           > 80 5A 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B9CD5446A0, 16 bytes long.
 Data: <XZT&#205;&#185;           > 58 5A 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B9CD544DD0, 16 bytes long.
 Data: <0ZT&#205;&#185;           > 30 5A 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B9CD5445B0, 16 bytes long.
 Data: < ZT&#205;&#185;           > 08 5A 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B9CD5447E0, 16 bytes long.
 Data: <&#224;YT&#205;&#185;           > E0 59 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B9CD544EC0, 16 bytes long.
 Data: <@&#232;R&#205;&#185;           > 40 E8 52 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B9CD52E840, 40 bytes long.
 Data: <&#192;NT&#205;&#185;    cT&#205;&#185;   > C0 4E 54 CD B9 01 00 00 90 63 54 CD B9 01 00 00 
{252} normal block at 0x000001B9CD544650, 16 bytes long.
 Data: <&#192;YT&#205;&#185;           > C0 59 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001B9CD5454B0, 16 bytes long.
 Data: < YT&#205;&#185;           > 98 59 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001B9CD540210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001B9CD5449C0, 16 bytes long.
 Data: <pYT&#205;&#185;           > 70 59 54 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001B9CD545970, 992 bytes long.
 Data: <&#192;IT&#205;&#185;     T&#205;&#185;   > C0 49 54 CD B9 01 00 00 10 02 54 CD B9 01 00 00 
{84} normal block at 0x000001B9CD540870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001B9CD53CD80, 16 bytes long.
 Data: < &#196;R&#205;&#185;           > 00 C4 52 CD B9 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001B9CD52C400, 40 bytes long.
 Data: < &#205;S&#205;&#185;   p T&#205;&#185;   > 80 CD 53 CD B9 01 00 00 70 08 54 CD B9 01 00 00 
{61} normal block at 0x000001B9CD53DB90, 16 bytes long.
 Data: < &#234; R&#247;           > 80 EA 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B9CD53D230, 16 bytes long.
 Data: <@&#233; R&#247;           > 40 E9 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B9CD53D4B0, 16 bytes long.
 Data: <&#248;W R&#247;           > F8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B9CD53D460, 16 bytes long.
 Data: <&#216;W R&#247;           > D8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B9CD53D500, 16 bytes long.
 Data: <P  R&#247;           > 50 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B9CD53D690, 16 bytes long.
 Data: <0  R&#247;           > 30 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B9CD53D730, 16 bytes long.
 Data: <&#224;  R&#247;           > E0 02 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001B9CD53D5A0, 16 bytes long.
 Data: <   R&#247;           > 10 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001B9CD53D910, 16 bytes long.
 Data: <p  R&#247;           > 70 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001B9CD53D0F0, 16 bytes long.
 Data: < &#192;&#254;Q&#247;           > 18 C0 FE 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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