Task 38607578

Name MCL1_A14_A04_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND8736_0
Workunit 31561041
Created 14 Apr 2026, 11:50:21 UTC
Sent 14 Apr 2026, 11:50:33 UTC
Report deadline 19 Apr 2026, 11:50:33 UTC
Received 15 Apr 2026, 12:05:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651921
Run time 4 hours 2 min 8 sec
CPU time 4 hours 0 min 58 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 536.33 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>
09:54:31 (31360): wrapper (7.9.26016): starting
09:54:31 (31360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A04_0.pdb
QB_A14_A04_0.xml
QB_A14_A04.inpcrd
QB_A14_A04_input.yaml
QB_A14_A04.pdb
QB_A14_A04.prmtop
QB_A14_A04_sys.xml
run.bat
run.sh
09:54:32 (31360): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:54:32 (31360): 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
13:56:05 (31360): C:/Windows/system32/cmd.exe exited; CPU time 14458.968750
13:56:05 (31360): 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: 458690007 bytes.
Dumping objects ->
{3835538} normal block at 0x000001D632220D80, 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 0x000001D634030180, 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 0x000001D6340300C0, 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 0x000001D634030CC0, 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 0x000001D6340313E0, 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 0x000001D632220CA0, 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 0x000001D633E6BB50, 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 0x000001D63221E710, 8 bytes long.
 Data: <   2&#214;   > 00 00 1C 32 D6 01 00 00 
{3834673} normal block at 0x000001D633E6CED0, 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 0x000001D63221DC20, 8 bytes long.
 Data: <&#176;E 4&#214;   > B0 45 04 34 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001D632211B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D632212C60, 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 0x000001D632226C10, 16 bytes long.
 Data: <&#184;s"2&#214;           > B8 73 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D632226300, 16 bytes long.
 Data: < s"2&#214;           > 90 73 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D632221780, 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 0x000001D632226D00, 16 bytes long.
 Data: <hs"2&#214;           > 68 73 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D632226210, 16 bytes long.
 Data: <@s"2&#214;           > 40 73 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D632226B70, 16 bytes long.
 Data: < s"2&#214;           > 18 73 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D632226170, 16 bytes long.
 Data: <&#240;r"2&#214;           > F0 72 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D632220A70, 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 0x000001D632226120, 16 bytes long.
 Data: <&#248; "2&#214;           > F8 11 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D632221AE0, 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 0x000001D6322262B0, 16 bytes long.
 Data: <&#208; "2&#214;           > D0 11 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D632226710, 16 bytes long.
 Data: <&#168; "2&#214;           > A8 11 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D632226DA0, 16 bytes long.
 Data: <  "2&#214;           > 80 11 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D632226260, 16 bytes long.
 Data: <X "2&#214;           > 58 11 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D632226C60, 16 bytes long.
 Data: <0 "2&#214;           > 30 11 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D632226850, 16 bytes long.
 Data: <  "2&#214;           > 08 11 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D6322219C0, 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 0x000001D632226800, 16 bytes long.
 Data: <&#224; "2&#214;           > E0 10 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D6322210E0, 320 bytes long.
 Data: < h"2&#214;   &#192; "2&#214;   > 00 68 22 32 D6 01 00 00 C0 19 22 32 D6 01 00 00 
{268} normal block at 0x000001D632226EE0, 16 bytes long.
 Data: <&#208;r"2&#214;           > D0 72 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D6322261C0, 16 bytes long.
 Data: <&#168;r"2&#214;           > A8 72 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D632221360, 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 0x000001D632226D50, 16 bytes long.
 Data: < r"2&#214;           > 80 72 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D632221600, 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 0x000001D6322267B0, 16 bytes long.
 Data: <&#200;q"2&#214;           > C8 71 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D632226DF0, 16 bytes long.
 Data: <&#160;q"2&#214;           > A0 71 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D632226E90, 16 bytes long.
 Data: <xq"2&#214;           > 78 71 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D632226F80, 16 bytes long.
 Data: <Pq"2&#214;           > 50 71 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D632226A30, 16 bytes long.
 Data: <(q"2&#214;           > 28 71 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D6322266C0, 16 bytes long.
 Data: < q"2&#214;           > 00 71 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D6322260D0, 16 bytes long.
 Data: <&#208; "2&#214;           > D0 0E 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D632220ED0, 40 bytes long.
 Data: <&#208;`"2&#214;   &#160; "2&#214;   > D0 60 22 32 D6 01 00 00 A0 0C 22 32 D6 01 00 00 
{254} normal block at 0x000001D632226F30, 16 bytes long.
 Data: <&#224;p"2&#214;           > E0 70 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D632226B20, 16 bytes long.
 Data: <&#184;p"2&#214;           > B8 70 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D632222200, 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 0x000001D632226990, 16 bytes long.
 Data: < p"2&#214;           > 90 70 22 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D632227090, 992 bytes long.
 Data: < i"2&#214;    ""2&#214;   > 90 69 22 32 D6 01 00 00 00 22 22 32 D6 01 00 00 
{86} normal block at 0x000001D6322214E0, 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 0x000001D63221E080, 16 bytes long.
 Data: <&#224;&#225; 2&#214;           > E0 E1 20 32 D6 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D63220E1E0, 40 bytes long.
 Data: < &#224;!2&#214;   &#224; "2&#214;   > 80 E0 21 32 D6 01 00 00 E0 14 22 32 D6 01 00 00 
{63} normal block at 0x000001D63221E260, 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 0x000001D63221E850, 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 0x000001D63221E170, 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 0x000001D63221E670, 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 0x000001D63221E210, 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 0x000001D63221E7B0, 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 0x000001D63221EB70, 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 0x000001D63221E030, 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 0x000001D63221DF90, 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 0x000001D63221DFE0, 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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