Task 38605285

Name p38_A22_A17_r0_5-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND3511_0
Workunit 31559216
Created 13 Apr 2026, 13:35:37 UTC
Sent 13 Apr 2026, 13:35:43 UTC
Report deadline 18 Apr 2026, 13:35:43 UTC
Received 14 Apr 2026, 12:38:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575758
Run time 21 hours 22 min 15 sec
CPU time 17 hours 51 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,071.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 796.71 MB
Peak swap size 5.30 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:43:47 (33660): wrapper (7.9.26016): starting
15:43:47 (33660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A17_0.pdb
QB_A22_A17_0.xml
QB_A22_A17.inpcrd
QB_A22_A17_input.yaml
QB_A22_A17.pdb
QB_A22_A17.prmtop
QB_A22_A17_sys.xml
run.bat
run.sh
15:44:08 (33660): Library/usr/bin/tar.exe exited; CPU time 0.140625
15:44:08 (33660): 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\10\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\10\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:35:01 (33660): C:/Windows/system32/cmd.exe exited; CPU time 64275.515625
14:35:01 (33660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1598388061 bytes.
Dumping objects ->
{3835453} normal block at 0x00000158DDA895E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x00000158DDA89B90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835431} normal block at 0x00000158DDA89500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835420} normal block at 0x00000158DDA89C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x00000158DDA89A40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835378} normal block at 0x00000158DF5F8820, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835365} normal block at 0x00000158DDA5DFD0, 8 bytes long.
 Data: <  &#213;&#221;X   > 00 00 D5 DD 58 01 00 00 
{3833975} normal block at 0x00000158DDA5DA30, 8 bytes long.
 Data: < &#221;&#164;&#221;X   > 10 DD A4 DD 58 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000158DDA51140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000158DDA528C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x00000158DDA65F80, 16 bytes long.
 Data: < m&#166;&#221;X           > 18 6D A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000158DDA65C10, 16 bytes long.
 Data: <&#240;l&#166;&#221;X           > F0 6C A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000158DDA5FA30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x00000158DDA65EE0, 16 bytes long.
 Data: <&#200;l&#166;&#221;X           > C8 6C A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000158DDA66520, 16 bytes long.
 Data: <&#160;l&#166;&#221;X           > A0 6C A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000158DDA65A80, 16 bytes long.
 Data: <xl&#166;&#221;X           > 78 6C A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000158DDA666B0, 16 bytes long.
 Data: <Pl&#166;&#221;X           > 50 6C A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000158DDA61340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x00000158DDA65A30, 16 bytes long.
 Data: <8-&#165;&#221;X           > 38 2D A5 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000158DDA5FCD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x00000158DDA66930, 16 bytes long.
 Data: < -&#165;&#221;X           > 10 2D A5 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000158DDA65B20, 16 bytes long.
 Data: <&#232;,&#165;&#221;X           > E8 2C A5 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000158DDA663E0, 16 bytes long.
 Data: <&#192;,&#165;&#221;X           > C0 2C A5 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000158DDA66340, 16 bytes long.
 Data: < ,&#165;&#221;X           > 98 2C A5 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000158DDA662A0, 16 bytes long.
 Data: <p,&#165;&#221;X           > 70 2C A5 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000158DDA668E0, 16 bytes long.
 Data: <H,&#165;&#221;X           > 48 2C A5 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000158DDA5F910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x00000158DDA66390, 16 bytes long.
 Data: < ,&#165;&#221;X           > 20 2C A5 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000158DDA52C20, 320 bytes long.
 Data: < c&#166;&#221;X    &#249;&#165;&#221;X   > 90 63 A6 DD 58 01 00 00 10 F9 A5 DD 58 01 00 00 
{283} normal block at 0x00000158DDA66570, 16 bytes long.
 Data: <0l&#166;&#221;X           > 30 6C A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000158DDA65DF0, 16 bytes long.
 Data: < l&#166;&#221;X           > 08 6C A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000158DDA5FC10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x00000158DDA65C60, 16 bytes long.
 Data: <&#224;k&#166;&#221;X           > E0 6B A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000158DDA5FEB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x00000158DDA66890, 16 bytes long.
 Data: <(k&#166;&#221;X           > 28 6B A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000158DDA66250, 16 bytes long.
 Data: < k&#166;&#221;X           > 00 6B A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000158DDA667A0, 16 bytes long.
 Data: <&#216;j&#166;&#221;X           > D8 6A A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000158DDA65AD0, 16 bytes long.
 Data: <&#176;j&#166;&#221;X           > B0 6A A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000158DDA660C0, 16 bytes long.
 Data: < j&#166;&#221;X           > 88 6A A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000158DDA65E40, 16 bytes long.
 Data: <`j&#166;&#221;X           > 60 6A A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000158DDA66840, 16 bytes long.
 Data: <&#208; &#166;&#221;X           > D0 12 A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000158DDA612D0, 40 bytes long.
 Data: <@h&#166;&#221;X     _&#223;X   > 40 68 A6 DD 58 01 00 00 20 88 5F DF 58 01 00 00 
{269} normal block at 0x00000158DDA662F0, 16 bytes long.
 Data: <@j&#166;&#221;X           > 40 6A A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000158DDA66750, 16 bytes long.
 Data: < j&#166;&#221;X           > 18 6A A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000158DDA60090, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x00000158DDA66160, 16 bytes long.
 Data: <&#240;i&#166;&#221;X           > F0 69 A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000158DDA669F0, 992 bytes long.
 Data: <`a&#166;&#221;X     &#166;&#221;X   > 60 61 A6 DD 58 01 00 00 90 00 A6 DD 58 01 00 00 
{101} normal block at 0x00000158DDA5FF10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x00000158DDA5DE90, 16 bytes long.
 Data: <&#192; &#166;&#221;X           > C0 16 A6 DD 58 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000158DDA616C0, 40 bytes long.
 Data: < &#222;&#165;&#221;X    &#255;&#165;&#221;X   > 90 DE A5 DD 58 01 00 00 10 FF A5 DD 58 01 00 00 
{78} normal block at 0x00000158DDA5DE40, 16 bytes long.
 Data: < &#234;c&#216;&#246;           > 80 EA 63 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000158DDA5E160, 16 bytes long.
 Data: <@&#233;c&#216;&#246;           > 40 E9 63 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000158DDA5D710, 16 bytes long.
 Data: <&#248;W`&#216;&#246;           > F8 57 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000158DDA5D580, 16 bytes long.
 Data: <&#216;W`&#216;&#246;           > D8 57 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000158DDA5DD50, 16 bytes long.
 Data: <P `&#216;&#246;           > 50 04 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000158DDA5E250, 16 bytes long.
 Data: <0 `&#216;&#246;           > 30 04 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000158DDA5DF80, 16 bytes long.
 Data: <&#224; `&#216;&#246;           > E0 02 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000158DDA5DDA0, 16 bytes long.
 Data: <  `&#216;&#246;           > 10 04 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000158DDA5DC10, 16 bytes long.
 Data: <p `&#216;&#246;           > 70 04 60 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000158DDA5DF30, 16 bytes long.
 Data: < &#192;^&#216;&#246;           > 18 C0 5E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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