Task 38609284

Name p38_A27_A15_r0_4-QUICO_ATM_OpenFF_p38-0-6-RND3478_1
Workunit 31561598
Created 14 Apr 2026, 22:31:56 UTC
Sent 14 Apr 2026, 22:32:09 UTC
Report deadline 19 Apr 2026, 22:32:09 UTC
Received 15 Apr 2026, 14:11:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591711
Run time 4 hours 49 min 44 sec
CPU time 4 hours 49 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.60 MB
Peak swap size 18.98 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
11:23:08 (29900): wrapper (7.9.26016): starting
11:23:08 (29900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A15_0.pdb
QB_A27_A15_0.xml
QB_A27_A15.inpcrd
QB_A27_A15_input.yaml
QB_A27_A15.pdb
QB_A27_A15.prmtop
QB_A27_A15_sys.xml
run.bat
run.sh
11:23:10 (29900): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:23:10 (29900): 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\2\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\2\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
15:52:42 (29900): C:/Windows/system32/cmd.exe exited; CPU time 17384.296875
15:52:42 (29900): 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: 490239643 bytes.
Dumping objects ->
{3835280} normal block at 0x0000019AB27293F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835269} normal block at 0x0000019AB4545DF0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835258} normal block at 0x0000019AB4546510, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835247} normal block at 0x0000019AB4546090, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835236} normal block at 0x0000019AB4546330, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835205} normal block at 0x0000019AB27291C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x0000019AB274FE90, 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) : {3835191} normal block at 0x0000019AB26FA7D0, 8 bytes long.
 Data: <  m&#178;&#154;   > 00 00 6D B2 9A 01 00 00 
{3834554} normal block at 0x0000019AB274F9B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000019AB26F9FB0, 8 bytes long.
 Data: < BU&#180;&#154;   > 20 42 55 B4 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000019AB2704E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019AB26EAE40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000019AB2706180, 16 bytes long.
 Data: < op&#178;&#154;           > 18 6F 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019AB2706040, 16 bytes long.
 Data: <&#240;np&#178;&#154;           > F0 6E 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019AB27002A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000019AB2705FF0, 16 bytes long.
 Data: <&#200;np&#178;&#154;           > C8 6E 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019AB2705FA0, 16 bytes long.
 Data: <&#160;np&#178;&#154;           > A0 6E 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019AB2705C80, 16 bytes long.
 Data: <xnp&#178;&#154;           > 78 6E 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019AB27060E0, 16 bytes long.
 Data: <Pnp&#178;&#154;           > 50 6E 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019AB26FF230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000019AB2706AE0, 16 bytes long.
 Data: <H&#253;o&#178;&#154;           > 48 FD 6F B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019AB27007E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000019AB2705DC0, 16 bytes long.
 Data: < &#253;o&#178;&#154;           > 20 FD 6F B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019AB2706400, 16 bytes long.
 Data: <&#248;&#252;o&#178;&#154;           > F8 FC 6F B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019AB27068B0, 16 bytes long.
 Data: <&#208;&#252;o&#178;&#154;           > D0 FC 6F B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019AB2706A90, 16 bytes long.
 Data: <&#168;&#252;o&#178;&#154;           > A8 FC 6F B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019AB2706130, 16 bytes long.
 Data: < &#252;o&#178;&#154;           > 80 FC 6F B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019AB27065E0, 16 bytes long.
 Data: <X&#252;o&#178;&#154;           > 58 FC 6F B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019AB2700840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000019AB2705EB0, 16 bytes long.
 Data: <0&#252;o&#178;&#154;           > 30 FC 6F B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019AB26FFC30, 320 bytes long.
 Data: <&#176;^p&#178;&#154;   @ p&#178;&#154;   > B0 5E 70 B2 9A 01 00 00 40 08 70 B2 9A 01 00 00 
{270} normal block at 0x0000019AB2706220, 16 bytes long.
 Data: <0np&#178;&#154;           > 30 6E 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019AB2705E10, 16 bytes long.
 Data: < np&#178;&#154;           > 08 6E 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019AB2700D20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000019AB2705D70, 16 bytes long.
 Data: <&#224;mp&#178;&#154;           > E0 6D 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019AB2700720, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000019AB2706310, 16 bytes long.
 Data: <(mp&#178;&#154;           > 28 6D 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019AB27069A0, 16 bytes long.
 Data: < mp&#178;&#154;           > 00 6D 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019AB2705F00, 16 bytes long.
 Data: <&#216;lp&#178;&#154;           > D8 6C 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019AB2706A40, 16 bytes long.
 Data: <&#176;lp&#178;&#154;           > B0 6C 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019AB2705D20, 16 bytes long.
 Data: < lp&#178;&#154;           > 88 6C 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019AB2705F50, 16 bytes long.
 Data: <`lp&#178;&#154;           > 60 6C 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019AB2706630, 16 bytes long.
 Data: <&#192;&#241;o&#178;&#154;           > C0 F1 6F B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019AB26FF1C0, 40 bytes long.
 Data: <0fp&#178;&#154;   &#192;&#145;r&#178;&#154;   > 30 66 70 B2 9A 01 00 00 C0 91 72 B2 9A 01 00 00 
{256} normal block at 0x0000019AB2706860, 16 bytes long.
 Data: <@lp&#178;&#154;           > 40 6C 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019AB27067C0, 16 bytes long.
 Data: < lp&#178;&#154;           > 18 6C 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000019AB2700C60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000019AB2705CD0, 16 bytes long.
 Data: <&#240;kp&#178;&#154;           > F0 6B 70 B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000019AB2706BF0, 992 bytes long.
 Data: <&#208;\p&#178;&#154;   ` p&#178;&#154;   > D0 5C 70 B2 9A 01 00 00 60 0C 70 B2 9A 01 00 00 
{88} normal block at 0x0000019AB2700960, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000019AB26FA730, 16 bytes long.
 Data: < &#239;o&#178;&#154;           > 20 EF 6F B2 9A 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000019AB26FEF20, 40 bytes long.
 Data: <0&#167;o&#178;&#154;   `	p&#178;&#154;   > 30 A7 6F B2 9A 01 00 00 60 09 70 B2 9A 01 00 00 
{65} normal block at 0x0000019AB26FA690, 16 bytes long.
 Data: < &#234;&#253;s&#246;           > 80 EA FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019AB26FAD20, 16 bytes long.
 Data: <@&#233;&#253;s&#246;           > 40 E9 FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019AB26FA6E0, 16 bytes long.
 Data: <&#248;W&#250;s&#246;           > F8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019AB26FA910, 16 bytes long.
 Data: <&#216;W&#250;s&#246;           > D8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019AB26FA410, 16 bytes long.
 Data: <P &#250;s&#246;           > 50 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019AB26FA3C0, 16 bytes long.
 Data: <0 &#250;s&#246;           > 30 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019AB26FA370, 16 bytes long.
 Data: <&#224; &#250;s&#246;           > E0 02 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019AB26FA4B0, 16 bytes long.
 Data: <  &#250;s&#246;           > 10 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019AB26FA8C0, 16 bytes long.
 Data: <p &#250;s&#246;           > 70 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019AB26FA320, 16 bytes long.
 Data: < &#192;&#248;s&#246;           > 18 C0 F8 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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