Task 38621318

Name p38_2_A22_A08_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND7547_0
Workunit 31572205
Created 20 Apr 2026, 8:52:06 UTC
Sent 20 Apr 2026, 8:52:19 UTC
Report deadline 25 Apr 2026, 8:52:19 UTC
Received 20 Apr 2026, 23:29:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 6 hours 34 min 55 sec
CPU time 6 hours 34 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 659.02 MB
Peak swap size 9.91 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.10</core_client_version>
<![CDATA[
<stderr_txt>
19:59:45 (23924): wrapper (7.9.26016): starting
19:59:45 (23924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A08_0.pdb
QB_A22_A08_0.xml
QB_A22_A08.inpcrd
QB_A22_A08_input.yaml
QB_A22_A08.pdb
QB_A22_A08.prmtop
QB_A22_A08_sys.xml
run.bat
run.sh
19:59:46 (23924): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:59:46 (23924): 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:\ProgramData\BOINC\slots\6\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:\ProgramData\BOINC\slots\6\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
02:28:42 (23924): C:/Windows/system32/cmd.exe exited; CPU time 23695.843750
02:28:42 (23924): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 371557875 bytes.
Dumping objects ->
{3835589} normal block at 0x000001A27458A7D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835578} normal block at 0x000001A27458A5A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x000001A27458A6F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835556} normal block at 0x000001A27458A920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001A27458A610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835514} normal block at 0x000001A2763197D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001A2745764E0, 255 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) : {3835500} normal block at 0x000001A27457FF20, 8 bytes long.
 Data: <  St&#162;   > 00 00 53 74 A2 01 00 00 
{3834716} normal block at 0x000001A274576EE0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001A27457F6B0, 8 bytes long.
 Data: < 63v&#162;   > 10 36 33 76 A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A274577020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A274577390, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001A27458B5E0, 16 bytes long.
 Data: <&#184;&#191;Xt&#162;           > B8 BF 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A27458B2C0, 16 bytes long.
 Data: <&#144;&#191;Xt&#162;           > 90 BF 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A274584C60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001A27458B270, 16 bytes long.
 Data: <h&#191;Xt&#162;           > 68 BF 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A27458B220, 16 bytes long.
 Data: <@&#191;Xt&#162;           > 40 BF 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A27458B9A0, 16 bytes long.
 Data: < &#191;Xt&#162;           > 18 BF 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A27458B1D0, 16 bytes long.
 Data: <&#240;&#190;Xt&#162;           > F0 BE 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A27458ABC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001A27458B680, 16 bytes long.
 Data: <hTWt&#162;           > 68 54 57 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A2745851A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001A27458B3B0, 16 bytes long.
 Data: <@TWt&#162;           > 40 54 57 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A27458AE10, 16 bytes long.
 Data: < TWt&#162;           > 18 54 57 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A27458B540, 16 bytes long.
 Data: <&#240;SWt&#162;           > F0 53 57 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A27458ADC0, 16 bytes long.
 Data: <&#200;SWt&#162;           > C8 53 57 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A27458AE60, 16 bytes long.
 Data: <&#160;SWt&#162;           > A0 53 57 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A27458AD20, 16 bytes long.
 Data: <xSWt&#162;           > 78 53 57 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A274585020, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001A27458BB80, 16 bytes long.
 Data: <PSWt&#162;           > 50 53 57 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A274575350, 320 bytes long.
 Data: <&#128;&#187;Xt&#162;    PXt&#162;   > 80 BB 58 74 A2 01 00 00 20 50 58 74 A2 01 00 00 
{275} normal block at 0x000001A27458AEB0, 16 bytes long.
 Data: <&#208;&#190;Xt&#162;           > D0 BE 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A27458B4F0, 16 bytes long.
 Data: <&#168;&#190;Xt&#162;           > A8 BE 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A274585440, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001A27458B590, 16 bytes long.
 Data: <&#128;&#190;Xt&#162;           > 80 BE 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A274584C00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001A27458ACD0, 16 bytes long.
 Data: <&#200;&#189;Xt&#162;           > C8 BD 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A27458B180, 16 bytes long.
 Data: <&#160;&#189;Xt&#162;           > A0 BD 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A27458B450, 16 bytes long.
 Data: <x&#189;Xt&#162;           > 78 BD 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A27458BC20, 16 bytes long.
 Data: <P&#189;Xt&#162;           > 50 BD 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A27458BBD0, 16 bytes long.
 Data: <(&#189;Xt&#162;           > 28 BD 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A27458B130, 16 bytes long.
 Data: < &#189;Xt&#162;           > 00 BD 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A27458BB30, 16 bytes long.
 Data: <P&#171;Xt&#162;           > 50 AB 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A27458AB50, 40 bytes long.
 Data: <0&#187;Xt&#162;   &#208;&#151;1v&#162;   > 30 BB 58 74 A2 01 00 00 D0 97 31 76 A2 01 00 00 
{261} normal block at 0x000001A27458B0E0, 16 bytes long.
 Data: <&#224;&#188;Xt&#162;           > E0 BC 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A27458B810, 16 bytes long.
 Data: <&#184;&#188;Xt&#162;           > B8 BC 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A274585860, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001A27458B400, 16 bytes long.
 Data: <&#144;&#188;Xt&#162;           > 90 BC 58 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A27458BC90, 992 bytes long.
 Data: < &#180;Xt&#162;   `XXt&#162;   > 00 B4 58 74 A2 01 00 00 60 58 58 74 A2 01 00 00 
{93} normal block at 0x000001A274584AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001A27457FCA0, 16 bytes long.
 Data: <&#224; Wt&#162;           > E0 13 57 74 A2 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A2745713E0, 40 bytes long.
 Data: <&#160;&#252;Wt&#162;   &#224;JXt&#162;   > A0 FC 57 74 A2 01 00 00 E0 4A 58 74 A2 01 00 00 
{70} normal block at 0x000001A274580240, 16 bytes long.
 Data: <&#128;&#234; i&#247;           > 80 EA 00 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A27457FE30, 16 bytes long.
 Data: <@&#233; i&#247;           > 40 E9 00 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A27457FA70, 16 bytes long.
 Data: <&#248;W&#253;h&#247;           > F8 57 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A27457F9D0, 16 bytes long.
 Data: <&#216;W&#253;h&#247;           > D8 57 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A27457FDE0, 16 bytes long.
 Data: <P &#253;h&#247;           > 50 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A274580330, 16 bytes long.
 Data: <0 &#253;h&#247;           > 30 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A274580420, 16 bytes long.
 Data: <&#224; &#253;h&#247;           > E0 02 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A274580380, 16 bytes long.
 Data: <  &#253;h&#247;           > 10 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A2745801F0, 16 bytes long.
 Data: <p &#253;h&#247;           > 70 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A27457FCF0, 16 bytes long.
 Data: < &#192;&#251;h&#247;           > 18 C0 FB 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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