Task 38614787

Name p38_2_A05_A24_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND5426_0
Workunit 31567146
Created 17 Apr 2026, 13:44:13 UTC
Sent 17 Apr 2026, 13:51:44 UTC
Report deadline 22 Apr 2026, 13:51:44 UTC
Received 17 Apr 2026, 18:43:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641350
Run time 4 hours 41 min 34 sec
CPU time 4 hours 41 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,414.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.70 MB
Peak swap size 5.35 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:04:21 (4504): wrapper (7.9.26016): starting
16:04:21 (4504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A24_0.pdb
QB_A05_A24_0.xml
QB_A05_A24.inpcrd
QB_A05_A24_input.yaml
QB_A05_A24.pdb
QB_A05_A24.prmtop
QB_A05_A24_sys.xml
run.bat
run.sh
16:04:22 (4504): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:04:22 (4504): 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\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:\ProgramData\BOINC\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
20:43:12 (4504): C:/Windows/system32/cmd.exe exited; CPU time 16894.453125
20:43:12 (4504): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 257027519 bytes.
Dumping objects ->
{3835242} normal block at 0x000002A0482F9120, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000002A0466E5D40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002A0466E5CD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x000002A0466E5B80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000002A0466E5B10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x000002A048308780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x000002A04831F0F0, 102 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) : {3835153} normal block at 0x000002A0466DDD00, 8 bytes long.
 Data: <  &#198;F&#160;   > 00 00 C6 46 A0 02 00 00 
{3834547} normal block at 0x000002A04831F670, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002A0466DE340, 8 bytes long.
 Data: <p&#234; H&#160;   > 70 EA 20 48 A0 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002A0466D1520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A0466D2520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002A0466E7230, 16 bytes long.
 Data: < vnF&#160;           > 18 76 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A0466E7190, 16 bytes long.
 Data: <&#240;unF&#160;           > F0 75 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A0466E0060, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002A0466E70A0, 16 bytes long.
 Data: <&#200;unF&#160;           > C8 75 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A0466E7140, 16 bytes long.
 Data: <&#160;unF&#160;           > A0 75 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A0466E6380, 16 bytes long.
 Data: <xunF&#160;           > 78 75 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A0466E6600, 16 bytes long.
 Data: <PunF&#160;           > 50 75 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A0466E5720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002A0466E6E70, 16 bytes long.
 Data: <&#200;&#248;lF&#160;           > C8 F8 6C 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A0466DFD60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002A0466E6330, 16 bytes long.
 Data: <&#160;&#248;lF&#160;           > A0 F8 6C 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A0466E6BA0, 16 bytes long.
 Data: <x&#248;lF&#160;           > 78 F8 6C 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A0466E66A0, 16 bytes long.
 Data: <P&#248;lF&#160;           > 50 F8 6C 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A0466E6970, 16 bytes long.
 Data: <(&#248;lF&#160;           > 28 F8 6C 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A0466E6CE0, 16 bytes long.
 Data: < &#248;lF&#160;           > 00 F8 6C 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A0466E6510, 16 bytes long.
 Data: <&#216;&#247;lF&#160;           > D8 F7 6C 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A0466DFBE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002A0466E6E20, 16 bytes long.
 Data: <&#176;&#247;lF&#160;           > B0 F7 6C 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A0466CF7B0, 320 bytes long.
 Data: < nnF&#160;   &#224;&#251;mF&#160;   > 20 6E 6E 46 A0 02 00 00 E0 FB 6D 46 A0 02 00 00 
{277} normal block at 0x000002A0466E7050, 16 bytes long.
 Data: <0unF&#160;           > 30 75 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A0466E68D0, 16 bytes long.
 Data: < unF&#160;           > 08 75 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A0466DFD00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002A0466E6790, 16 bytes long.
 Data: <&#224;tnF&#160;           > E0 74 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A0466E07E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002A0466E71E0, 16 bytes long.
 Data: <(tnF&#160;           > 28 74 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A0466E6DD0, 16 bytes long.
 Data: < tnF&#160;           > 00 74 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A0466E6BF0, 16 bytes long.
 Data: <&#216;snF&#160;           > D8 73 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A0466E64C0, 16 bytes long.
 Data: <&#176;snF&#160;           > B0 73 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A0466E7000, 16 bytes long.
 Data: < snF&#160;           > 88 73 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A0466E6FB0, 16 bytes long.
 Data: <`snF&#160;           > 60 73 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A0466E6560, 16 bytes long.
 Data: <&#176;]nF&#160;           > B0 5D 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A0466E5DB0, 40 bytes long.
 Data: <`enF&#160;    &#135;0H&#160;   > 60 65 6E 46 A0 02 00 00 80 87 30 48 A0 02 00 00 
{263} normal block at 0x000002A0466E70F0, 16 bytes long.
 Data: <@snF&#160;           > 40 73 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A0466E6C90, 16 bytes long.
 Data: < snF&#160;           > 18 73 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A0466DFCA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002A0466E6B50, 16 bytes long.
 Data: <&#240;rnF&#160;           > F0 72 6E 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A0466E72F0, 992 bytes long.
 Data: <PknF&#160;   &#160;&#252;mF&#160;   > 50 6B 6E 46 A0 02 00 00 A0 FC 6D 46 A0 02 00 00 
{95} normal block at 0x000002A0466DFC40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002A0466DDA80, 16 bytes long.
 Data: <P&#243;lF&#160;           > 50 F3 6C 46 A0 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002A0466CF350, 40 bytes long.
 Data: < &#218;mF&#160;   @&#252;mF&#160;   > 80 DA 6D 46 A0 02 00 00 40 FC 6D 46 A0 02 00 00 
{72} normal block at 0x000002A0466DE7A0, 16 bytes long.
 Data: < &#234;&#233;G&#247;           > 80 EA E9 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A0466DDE40, 16 bytes long.
 Data: <@&#233;&#233;G&#247;           > 40 E9 E9 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A0466DE700, 16 bytes long.
 Data: <&#248;W&#230;G&#247;           > F8 57 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A0466DDCB0, 16 bytes long.
 Data: <&#216;W&#230;G&#247;           > D8 57 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A0466DE1B0, 16 bytes long.
 Data: <P &#230;G&#247;           > 50 04 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A0466DE6B0, 16 bytes long.
 Data: <0 &#230;G&#247;           > 30 04 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A0466DE660, 16 bytes long.
 Data: <&#224; &#230;G&#247;           > E0 02 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A0466DE610, 16 bytes long.
 Data: <  &#230;G&#247;           > 10 04 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A0466DD990, 16 bytes long.
 Data: <p &#230;G&#247;           > 70 04 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A0466DE520, 16 bytes long.
 Data: < &#192;&#228;G&#247;           > 18 C0 E4 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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