Task 38635874

Name p38_3_A27_A17_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND6535_0
Workunit 31584225
Created 28 Apr 2026, 19:51:13 UTC
Sent 28 Apr 2026, 19:51:19 UTC
Report deadline 3 May 2026, 19:51:19 UTC
Received 30 Apr 2026, 18:43:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 8 hours 22 min 26 sec
CPU time 7 hours 8 min 19 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 716.70 MB
Peak swap size 11.47 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:48:25 (19792): wrapper (7.9.26016): starting
10:48:25 (19792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A17_0.pdb
QB_A27_A17_0.xml
QB_A27_A17.inpcrd
QB_A27_A17_input.yaml
QB_A27_A17.pdb
QB_A27_A17.prmtop
QB_A27_A17_sys.xml
run.bat
run.sh
10:48:35 (19792): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:48:35 (19792): 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\4\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\4\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
20:41:57 (19792): C:/Windows/system32/cmd.exe exited; CPU time 25699.000000
20:41:57 (19792): 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: 719757315 bytes.
Dumping objects ->
{3835218} normal block at 0x000001A7C15C1410, 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 0x000001A7C17036C0, 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 0x000001A7C1703B40, 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 0x000001A7C1702AC0, 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 0x000001A7C1703EA0, 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 0x000001A7C15C0E60, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835131} normal block at 0x000001A7C15E0860, 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 0x000001A7BFA36BA0, 8 bytes long.
 Data: <  &#155;&#191;&#167;   > 00 00 9B BF A7 01 00 00 
{3834530} normal block at 0x000001A7C15E0A00, 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 0x000001A7BFA36A10, 8 bytes long.
 Data: < ex&#193;&#167;   > 90 65 78 C1 A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001A7BFA41870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A7BFA3C770, 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 0x000001A7BFA42F90, 16 bytes long.
 Data: <h9&#164;&#191;&#167;           > 68 39 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A7BFA432B0, 16 bytes long.
 Data: <@9&#164;&#191;&#167;           > 40 39 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A7BFA3CEC0, 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 0x000001A7BFA433A0, 16 bytes long.
 Data: < 9&#164;&#191;&#167;           > 18 39 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A7BFA42EF0, 16 bytes long.
 Data: <&#240;8&#164;&#191;&#167;           > F0 38 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A7BFA43030, 16 bytes long.
 Data: <&#200;8&#164;&#191;&#167;           > C8 38 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A7BFA42E00, 16 bytes long.
 Data: <&#160;8&#164;&#191;&#167;           > A0 38 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A7BFA3B9D0, 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 0x000001A7BFA42EA0, 16 bytes long.
 Data: < &#199;&#163;&#191;&#167;           > 08 C7 A3 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A7BFA3D700, 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 0x000001A7BFA434E0, 16 bytes long.
 Data: <&#224;&#198;&#163;&#191;&#167;           > E0 C6 A3 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A7BFA42BD0, 16 bytes long.
 Data: <&#184;&#198;&#163;&#191;&#167;           > B8 C6 A3 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A7BFA42CC0, 16 bytes long.
 Data: < &#198;&#163;&#191;&#167;           > 90 C6 A3 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A7BFA42D10, 16 bytes long.
 Data: <h&#198;&#163;&#191;&#167;           > 68 C6 A3 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A7BFA42B80, 16 bytes long.
 Data: <@&#198;&#163;&#191;&#167;           > 40 C6 A3 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A7BFA42B30, 16 bytes long.
 Data: < &#198;&#163;&#191;&#167;           > 18 C6 A3 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A7BFA3C980, 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 0x000001A7BFA42950, 16 bytes long.
 Data: <&#240;&#197;&#163;&#191;&#167;           > F0 C5 A3 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A7BFA3C5F0, 320 bytes long.
 Data: <P)&#164;&#191;&#167;    &#201;&#163;&#191;&#167;   > 50 29 A4 BF A7 01 00 00 80 C9 A3 BF A7 01 00 00 
{270} normal block at 0x000001A7BFA429A0, 16 bytes long.
 Data: < 8&#164;&#191;&#167;           > 80 38 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A7BFA42C20, 16 bytes long.
 Data: <X8&#164;&#191;&#167;           > 58 38 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A7BFA3CE00, 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 0x000001A7BFA42DB0, 16 bytes long.
 Data: <08&#164;&#191;&#167;           > 30 38 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A7BFA3D820, 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 0x000001A7BFA42FE0, 16 bytes long.
 Data: <x7&#164;&#191;&#167;           > 78 37 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A7BFA42860, 16 bytes long.
 Data: <P7&#164;&#191;&#167;           > 50 37 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A7BFA430D0, 16 bytes long.
 Data: <(7&#164;&#191;&#167;           > 28 37 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A7BFA42810, 16 bytes long.
 Data: < 7&#164;&#191;&#167;           > 00 37 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A7BFA42C70, 16 bytes long.
 Data: <&#216;6&#164;&#191;&#167;           > D8 36 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A7BFA427C0, 16 bytes long.
 Data: <&#176;6&#164;&#191;&#167;           > B0 36 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A7BFA42770, 16 bytes long.
 Data: <`&#185;&#163;&#191;&#167;           > 60 B9 A3 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A7BFA3B960, 40 bytes long.
 Data: <p'&#164;&#191;&#167;   ` \&#193;&#167;   > 70 27 A4 BF A7 01 00 00 60 0E 5C C1 A7 01 00 00 
{256} normal block at 0x000001A7BFA42A90, 16 bytes long.
 Data: < 6&#164;&#191;&#167;           > 90 36 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A7BFA43210, 16 bytes long.
 Data: <h6&#164;&#191;&#167;           > 68 36 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A7BFA3D0A0, 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 0x000001A7BFA43350, 16 bytes long.
 Data: <@6&#164;&#191;&#167;           > 40 36 A4 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A7BFA43640, 992 bytes long.
 Data: <P3&#164;&#191;&#167;   &#160;&#208;&#163;&#191;&#167;   > 50 33 A4 BF A7 01 00 00 A0 D0 A3 BF A7 01 00 00 
{88} normal block at 0x000001A7BFA3CC80, 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 0x000001A7BFA369C0, 16 bytes long.
 Data: < &#184;&#163;&#191;&#167;           > 10 B8 A3 BF A7 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001A7BFA3B810, 40 bytes long.
 Data: <&#192;i&#163;&#191;&#167;    &#204;&#163;&#191;&#167;   > C0 69 A3 BF A7 01 00 00 80 CC A3 BF A7 01 00 00 
{65} normal block at 0x000001A7BFA371E0, 16 bytes long.
 Data: < &#234;&#205;&#190;&#246;           > 80 EA CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A7BFA36FB0, 16 bytes long.
 Data: <@&#233;&#205;&#190;&#246;           > 40 E9 CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A7BFA36B50, 16 bytes long.
 Data: <&#248;W&#202;&#190;&#246;           > F8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A7BFA366A0, 16 bytes long.
 Data: <&#216;W&#202;&#190;&#246;           > D8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A7BFA37550, 16 bytes long.
 Data: <P &#202;&#190;&#246;           > 50 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A7BFA36920, 16 bytes long.
 Data: <0 &#202;&#190;&#246;           > 30 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A7BFA36EC0, 16 bytes long.
 Data: <&#224; &#202;&#190;&#246;           > E0 02 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A7BFA36650, 16 bytes long.
 Data: <  &#202;&#190;&#246;           > 10 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A7BFA37460, 16 bytes long.
 Data: <p &#202;&#190;&#246;           > 70 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A7BFA36F10, 16 bytes long.
 Data: < &#192;&#200;&#190;&#246;           > 18 C0 C8 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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