Task 38613813

Name MCL1_A34_A04_r0_5-QUICO_ATM_OpenFF_MCL1-3-6-RND8040_0
Workunit 31566236
Created 17 Apr 2026, 2:18:55 UTC
Sent 17 Apr 2026, 2:18:59 UTC
Report deadline 22 Apr 2026, 2:18:59 UTC
Received 17 Apr 2026, 18:37:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651921
Run time 4 hours 11 min 16 sec
CPU time 4 hours 9 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 534.16 MB
Peak swap size 12.70 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:26:31 (29832): wrapper (7.9.26016): starting
16:26:31 (29832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
16:26:32 (29832): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:26:32 (29832): 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\1\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\1\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
20:37:11 (29832): C:/Windows/system32/cmd.exe exited; CPU time 14995.859375
20:37:11 (29832): 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: 476587723 bytes.
Dumping objects ->
{3835538} normal block at 0x000001C123A61C40, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x000001C125796B50, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x000001C125797CF0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835505} normal block at 0x000001C125797690, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x000001C125797090, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x000001C123A619A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x000001C123AAFB50, 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) : {3835449} normal block at 0x000001C123A5F330, 8 bytes long.
 Data: <  &#156;#&#193;   > 00 00 9C 23 C1 01 00 00 
{3834673} normal block at 0x000001C123AAF810, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001C123A5EBB0, 8 bytes long.
 Data: <P]z%&#193;   > 50 5D 7A 25 C1 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C123A53110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C123A53360, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001C123A66B80, 16 bytes long.
 Data: <h~&#166;#&#193;           > 68 7E A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C123A67300, 16 bytes long.
 Data: <@~&#166;#&#193;           > 40 7E A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C123A622D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001C123A66E00, 16 bytes long.
 Data: < ~&#166;#&#193;           > 18 7E A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C123A66FE0, 16 bytes long.
 Data: <&#240;}&#166;#&#193;           > F0 7D A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C123A66DB0, 16 bytes long.
 Data: <&#200;}&#166;#&#193;           > C8 7D A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C123A67A80, 16 bytes long.
 Data: <&#160;}&#166;#&#193;           > A0 7D A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C123A61AF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001C123A67800, 16 bytes long.
 Data: <8 &#165;#&#193;           > 38 0D A5 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C123A627B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001C123A678A0, 16 bytes long.
 Data: <  &#165;#&#193;           > 10 0D A5 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C123A67760, 16 bytes long.
 Data: <&#232; &#165;#&#193;           > E8 0C A5 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C123A67710, 16 bytes long.
 Data: <&#192; &#165;#&#193;           > C0 0C A5 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C123A67670, 16 bytes long.
 Data: <  &#165;#&#193;           > 98 0C A5 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C123A677B0, 16 bytes long.
 Data: <p &#165;#&#193;           > 70 0C A5 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C123A676C0, 16 bytes long.
 Data: <H &#165;#&#193;           > 48 0C A5 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C123A629F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001C123A67A30, 16 bytes long.
 Data: <  &#165;#&#193;           > 20 0C A5 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C123A50C20, 320 bytes long.
 Data: <0z&#166;#&#193;   &#240;)&#166;#&#193;   > 30 7A A6 23 C1 01 00 00 F0 29 A6 23 C1 01 00 00 
{268} normal block at 0x000001C123A67530, 16 bytes long.
 Data: < }&#166;#&#193;           > 80 7D A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C123A67030, 16 bytes long.
 Data: <X}&#166;#&#193;           > 58 7D A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C123A62630, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001C123A66D60, 16 bytes long.
 Data: <0}&#166;#&#193;           > 30 7D A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C123A62C90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001C123A674E0, 16 bytes long.
 Data: <x|&#166;#&#193;           > 78 7C A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C123A675D0, 16 bytes long.
 Data: <P|&#166;#&#193;           > 50 7C A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C123A67620, 16 bytes long.
 Data: <(|&#166;#&#193;           > 28 7C A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C123A672B0, 16 bytes long.
 Data: < |&#166;#&#193;           > 00 7C A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C123A671C0, 16 bytes long.
 Data: <&#216;{&#166;#&#193;           > D8 7B A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C123A67580, 16 bytes long.
 Data: <&#176;{&#166;#&#193;           > B0 7B A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C123A66EA0, 16 bytes long.
 Data: <  &#166;#&#193;           > 10 1A A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C123A61A10, 40 bytes long.
 Data: <&#160;n&#166;#&#193;   &#160; &#166;#&#193;   > A0 6E A6 23 C1 01 00 00 A0 19 A6 23 C1 01 00 00 
{254} normal block at 0x000001C123A67990, 16 bytes long.
 Data: < {&#166;#&#193;           > 90 7B A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C123A67120, 16 bytes long.
 Data: <h{&#166;#&#193;           > 68 7B A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C123A628D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001C123A670D0, 16 bytes long.
 Data: <@{&#166;#&#193;           > 40 7B A6 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001C123A67B40, 992 bytes long.
 Data: <&#208;p&#166;#&#193;   &#208;(&#166;#&#193;   > D0 70 A6 23 C1 01 00 00 D0 28 A6 23 C1 01 00 00 
{86} normal block at 0x000001C123A621B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001C123A5F3D0, 16 bytes long.
 Data: <&#208;&#191;&#164;#&#193;           > D0 BF A4 23 C1 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001C123A4BFD0, 40 bytes long.
 Data: <&#208;&#243;&#165;#&#193;   &#176;!&#166;#&#193;   > D0 F3 A5 23 C1 01 00 00 B0 21 A6 23 C1 01 00 00 
{63} normal block at 0x000001C123A5F1A0, 16 bytes long.
 Data: < &#234;]&#183;&#246;           > 80 EA 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C123A5F8D0, 16 bytes long.
 Data: <@&#233;]&#183;&#246;           > 40 E9 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C123A5F0B0, 16 bytes long.
 Data: <&#248;WZ&#183;&#246;           > F8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C123A5EE80, 16 bytes long.
 Data: <&#216;WZ&#183;&#246;           > D8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C123A5F240, 16 bytes long.
 Data: <P Z&#183;&#246;           > 50 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C123A5F060, 16 bytes long.
 Data: <0 Z&#183;&#246;           > 30 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C123A5ED90, 16 bytes long.
 Data: <&#224; Z&#183;&#246;           > E0 02 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C123A5EE30, 16 bytes long.
 Data: <  Z&#183;&#246;           > 10 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C123A5F150, 16 bytes long.
 Data: <p Z&#183;&#246;           > 70 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C123A5F650, 16 bytes long.
 Data: < &#192;X&#183;&#246;           > 18 C0 58 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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