Task 38619436

Name MCL1_A28_A39_r0_1-QUICO_ATM_OpenFF_MCL1-5-6-RND3737_0
Workunit 31570800
Created 18 Apr 2026, 21:57:00 UTC
Sent 18 Apr 2026, 21:57:13 UTC
Report deadline 23 Apr 2026, 21:57:13 UTC
Received 19 Apr 2026, 9:41:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 9 hours 12 min 18 sec
CPU time 9 hours 12 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 463.68 MB
Peak swap size 4.96 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:14:38 (22704): wrapper (7.9.26016): starting
02:14:38 (22704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A39_0.pdb
QB_A28_A39_0.xml
QB_A28_A39.inpcrd
QB_A28_A39_input.yaml
QB_A28_A39.pdb
QB_A28_A39.prmtop
QB_A28_A39_sys.xml
run.bat
run.sh
02:14:39 (22704): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:14:39 (22704): 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
11:40:36 (22704): C:/Windows/system32/cmd.exe exited; CPU time 33138.281250
11:40:36 (22704): 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: 537913896 bytes.
Dumping objects ->
{3835279} normal block at 0x0000012925980FD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000012925980A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x00000129259809B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000012925981040, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000012925980A20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000012925ACB2C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000012925ACD090, 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) : {3835190} normal block at 0x0000012924006A70, 8 bytes long.
 Data: <   %)   > 00 00 99 25 29 01 00 00 
{3834561} normal block at 0x0000012925ACC690, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000012924007470, 8 bytes long.
 Data: < U&#190;%)   > 00 55 BE 25 29 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000012924011110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012923FFA860, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000012924012420, 16 bytes long.
 Data: <&#184;7 $)           > B8 37 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012924012880, 16 bytes long.
 Data: < 7 $)           > 90 37 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001292400D0E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000012924012830, 16 bytes long.
 Data: <h7 $)           > 68 37 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012924012B00, 16 bytes long.
 Data: <@7 $)           > 40 37 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000129240126A0, 16 bytes long.
 Data: < 7 $)           > 18 37 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012924012510, 16 bytes long.
 Data: <&#240;6 $)           > F0 36 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001292400B840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000012924012380, 16 bytes long.
 Data: < ]&#255;#)           > 98 5D FF 23 29 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001292400D140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000012924012AB0, 16 bytes long.
 Data: <p]&#255;#)           > 70 5D FF 23 29 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012924012470, 16 bytes long.
 Data: <H]&#255;#)           > 48 5D FF 23 29 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012924012150, 16 bytes long.
 Data: < ]&#255;#)           > 20 5D FF 23 29 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012924011F70, 16 bytes long.
 Data: <&#248;\&#255;#)           > F8 5C FF 23 29 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012924012100, 16 bytes long.
 Data: <&#208;\&#255;#)           > D0 5C FF 23 29 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012924012290, 16 bytes long.
 Data: <&#168;\&#255;#)           > A8 5C FF 23 29 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001292400D020, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x00000129240120B0, 16 bytes long.
 Data: < \&#255;#)           > 80 5C FF 23 29 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012923FF5C80, 320 bytes long.
 Data: <&#176;  $)    &#208; $)   > B0 20 01 24 29 01 00 00 20 D0 00 24 29 01 00 00 
{271} normal block at 0x00000129240125B0, 16 bytes long.
 Data: <&#208;6 $)           > D0 36 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012924011F20, 16 bytes long.
 Data: <&#168;6 $)           > A8 36 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001292400CA80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000012924012DD0, 16 bytes long.
 Data: < 6 $)           > 80 36 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001292400CD20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000012924012240, 16 bytes long.
 Data: <&#200;5 $)           > C8 35 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012924012A60, 16 bytes long.
 Data: <&#160;5 $)           > A0 35 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012924012C40, 16 bytes long.
 Data: <x5 $)           > 78 35 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000129240129C0, 16 bytes long.
 Data: <P5 $)           > 50 35 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012924012A10, 16 bytes long.
 Data: <(5 $)           > 28 35 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000129240127E0, 16 bytes long.
 Data: < 5 $)           > 00 35 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012924012060, 16 bytes long.
 Data: <&#160;&#181; $)           > A0 B5 00 24 29 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001292400B5A0, 40 bytes long.
 Data: <`  $)   &#192;&#178;&#172;%)   > 60 20 01 24 29 01 00 00 C0 B2 AC 25 29 01 00 00 
{257} normal block at 0x0000012924012790, 16 bytes long.
 Data: <&#224;4 $)           > E0 34 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012924012B50, 16 bytes long.
 Data: <&#184;4 $)           > B8 34 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001292400D7A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000129240123D0, 16 bytes long.
 Data: < 4 $)           > 90 34 01 24 29 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000012924013490, 992 bytes long.
 Data: <&#208;# $)   &#160;&#215; $)   > D0 23 01 24 29 01 00 00 A0 D7 00 24 29 01 00 00 
{89} normal block at 0x000001292400D320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000012924006CA0, 16 bytes long.
 Data: < &#182; $)           > 10 B6 00 24 29 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001292400B610, 40 bytes long.
 Data: <&#160;l $)    &#211; $)   > A0 6C 00 24 29 01 00 00 20 D3 00 24 29 01 00 00 
{66} normal block at 0x0000012924006610, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012924006BB0, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012924007420, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000129240065C0, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012924007380, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012924006A20, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012924006980, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000012924007150, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000012924007290, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000012924007100, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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