Task 38612288

Name p38_A27_A09_r0_1-QUICO_ATM_OpenFF_p38-4-6-RND9824_0
Workunit 31564915
Created 16 Apr 2026, 5:19:05 UTC
Sent 16 Apr 2026, 5:19:08 UTC
Report deadline 21 Apr 2026, 5:19:08 UTC
Received 17 Apr 2026, 11:46:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 7 hours 44 min 55 sec
CPU time 6 hours 56 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.98 MB
Peak swap size 11.47 GB
Peak disk usage 4.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:47:17 (33716): wrapper (7.9.26016): starting
03:47:18 (33716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
03:47:46 (33716): Library/usr/bin/tar.exe exited; CPU time 0.203125
03:47:47 (33716): 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\0\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\0\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
13:45:27 (33716): C:/Windows/system32/cmd.exe exited; CPU time 24996.546875
13:45:32 (33716): 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: 833576663 bytes.
Dumping objects ->
{3835218} normal block at 0x000001E5E3281560, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x000001E5E33C5990, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x000001E5E33C4E50, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x000001E5E33C57B0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x000001E5E33C4790, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x000001E5E3281020, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x000001E5E16EC680, 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) : {3835128} normal block at 0x000001E5E1697120, 8 bytes long.
 Data: <  _&#225;&#229;   > 00 00 5F E1 E5 01 00 00 
{3834530} normal block at 0x000001E5E16EE2F0, 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 0x000001E5E16973A0, 8 bytes long.
 Data: <p4@&#227;&#229;   > 70 34 40 E3 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001E5E16A1530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E5E16A2470, 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 0x000001E5E16A3240, 16 bytes long.
 Data: < :j&#225;&#229;           > 08 3A 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E5E16A31F0, 16 bytes long.
 Data: <&#224;9j&#225;&#229;           > E0 39 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E5E169CDD0, 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 0x000001E5E16A2D40, 16 bytes long.
 Data: <&#184;9j&#225;&#229;           > B8 39 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E5E16A2CF0, 16 bytes long.
 Data: < 9j&#225;&#229;           > 90 39 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E5E16A2FC0, 16 bytes long.
 Data: <h9j&#225;&#229;           > 68 39 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E5E16A3380, 16 bytes long.
 Data: <@9j&#225;&#229;           > 40 39 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E5E169BBC0, 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 0x000001E5E16A2AC0, 16 bytes long.
 Data: < $j&#225;&#229;           > 08 24 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E5E169D3D0, 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 0x000001E5E16A2750, 16 bytes long.
 Data: <&#224;#j&#225;&#229;           > E0 23 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E5E16A2CA0, 16 bytes long.
 Data: <&#184;#j&#225;&#229;           > B8 23 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E5E16A30B0, 16 bytes long.
 Data: < #j&#225;&#229;           > 90 23 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E5E16A31A0, 16 bytes long.
 Data: <h#j&#225;&#229;           > 68 23 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E5E16A3330, 16 bytes long.
 Data: <@#j&#225;&#229;           > 40 23 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E5E16A2700, 16 bytes long.
 Data: < #j&#225;&#229;           > 18 23 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E5E169CC50, 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 0x000001E5E16A2C50, 16 bytes long.
 Data: <&#240;"j&#225;&#229;           > F0 22 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E5E16A22F0, 320 bytes long.
 Data: <P,j&#225;&#229;   P&#204;i&#225;&#229;   > 50 2C 6A E1 E5 01 00 00 50 CC 69 E1 E5 01 00 00 
{270} normal block at 0x000001E5E16A26B0, 16 bytes long.
 Data: < 9j&#225;&#229;           > 20 39 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E5E16A27A0, 16 bytes long.
 Data: <&#248;8j&#225;&#229;           > F8 38 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E5E169DA90, 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 0x000001E5E16A2B10, 16 bytes long.
 Data: <&#208;8j&#225;&#229;           > D0 38 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E5E169CE30, 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 0x000001E5E16A34C0, 16 bytes long.
 Data: < 8j&#225;&#229;           > 18 38 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E5E16A2F70, 16 bytes long.
 Data: <&#240;7j&#225;&#229;           > F0 37 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E5E16A2660, 16 bytes long.
 Data: <&#200;7j&#225;&#229;           > C8 37 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E5E16A29D0, 16 bytes long.
 Data: <&#160;7j&#225;&#229;           > A0 37 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E5E16A2F20, 16 bytes long.
 Data: <x7j&#225;&#229;           > 78 37 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E5E16A3420, 16 bytes long.
 Data: <P7j&#225;&#229;           > 50 37 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E5E16A3060, 16 bytes long.
 Data: <P&#187;i&#225;&#229;           > 50 BB 69 E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E5E169BB50, 40 bytes long.
 Data: <`0j&#225;&#229;     (&#227;&#229;   > 60 30 6A E1 E5 01 00 00 20 10 28 E3 E5 01 00 00 
{256} normal block at 0x000001E5E16A2610, 16 bytes long.
 Data: <07j&#225;&#229;           > 30 37 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E5E16A28E0, 16 bytes long.
 Data: < 7j&#225;&#229;           > 08 37 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E5E169D0D0, 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 0x000001E5E16A3010, 16 bytes long.
 Data: <&#224;6j&#225;&#229;           > E0 36 6A E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E5E16A36E0, 992 bytes long.
 Data: < 0j&#225;&#229;   &#208;&#208;i&#225;&#229;   > 10 30 6A E1 E5 01 00 00 D0 D0 69 E1 E5 01 00 00 
{88} normal block at 0x000001E5E169DA30, 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 0x000001E5E1696D60, 16 bytes long.
 Data: <&#240;&#182;i&#225;&#229;           > F0 B6 69 E1 E5 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001E5E169B6F0, 40 bytes long.
 Data: <`mi&#225;&#229;   0&#218;i&#225;&#229;   > 60 6D 69 E1 E5 01 00 00 30 DA 69 E1 E5 01 00 00 
{65} normal block at 0x000001E5E1696810, 16 bytes long.
 Data: < &#234;k&#156;&#247;           > 80 EA 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E5E1696C20, 16 bytes long.
 Data: <@&#233;k&#156;&#247;           > 40 E9 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E5E1697350, 16 bytes long.
 Data: <&#248;Wh&#156;&#247;           > F8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E5E1696FE0, 16 bytes long.
 Data: <&#216;Wh&#156;&#247;           > D8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E5E1696C70, 16 bytes long.
 Data: <P h&#156;&#247;           > 50 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E5E1697530, 16 bytes long.
 Data: <0 h&#156;&#247;           > 30 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E5E1697300, 16 bytes long.
 Data: <&#224; h&#156;&#247;           > E0 02 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E5E16969A0, 16 bytes long.
 Data: <  h&#156;&#247;           > 10 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E5E1696DB0, 16 bytes long.
 Data: <p h&#156;&#247;           > 70 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E5E1696860, 16 bytes long.
 Data: < &#192;f&#156;&#247;           > 18 C0 66 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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