Task 38616561

Name hif2a_A27_A10_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND3252_1
Workunit 31568382
Created 17 Apr 2026, 21:23:40 UTC
Sent 17 Apr 2026, 21:23:52 UTC
Report deadline 22 Apr 2026, 21:23:52 UTC
Received 18 Apr 2026, 4:02:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651949
Run time 2 hours 34 min 9 sec
CPU time 2 hours 31 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,318.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 437.57 MB
Peak swap size 3.39 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:28:53 (17648): wrapper (7.9.26016): starting
04:28:53 (17648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
run.bat
run.sh
04:28:54 (17648): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:28:54 (17648): 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
07:02:18 (17648): C:/Windows/system32/cmd.exe exited; CPU time 9076.734375
07:02:18 (17648): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 117983809 bytes.
Dumping objects ->
{3835231} normal block at 0x000001DA51A4E7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001DA51A4E420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001DA51A4E9D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000001DA4FE80880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001DA4FE80C70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000001DA51A93B50, 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) : {3835143} normal block at 0x000001DA4FE76AD0, 8 bytes long.
 Data: <  &#151;Q&#218;   > 00 00 97 51 DA 01 00 00 
{3833938} normal block at 0x000001DA4FE76FD0, 8 bytes long.
 Data: <&#224;&#228;&#245;O&#218;   > E0 E4 F5 4F DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {298} normal block at 0x000001DA4FE7BFD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DA4FE65B20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{282} normal block at 0x000001DA4FE83710, 16 bytes long.
 Data: < E&#232;O&#218;           > 98 45 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DA4FE835D0, 16 bytes long.
 Data: <pE&#232;O&#218;           > 70 45 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DA4FE7CA00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{279} normal block at 0x000001DA4FE834E0, 16 bytes long.
 Data: <HE&#232;O&#218;           > 48 45 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DA4FE83350, 16 bytes long.
 Data: < E&#232;O&#218;           > 20 45 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DA4FE84020, 16 bytes long.
 Data: <&#248;D&#232;O&#218;           > F8 44 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DA4FE83B20, 16 bytes long.
 Data: <&#208;D&#232;O&#218;           > D0 44 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DA4FE80CE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{274} normal block at 0x000001DA4FE840C0, 16 bytes long.
 Data: <&#184;Z&#230;O&#218;           > B8 5A E6 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DA4FE7CE80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{272} normal block at 0x000001DA4FE83AD0, 16 bytes long.
 Data: <&#144;Z&#230;O&#218;           > 90 5A E6 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DA4FE83F80, 16 bytes long.
 Data: <hZ&#230;O&#218;           > 68 5A E6 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DA4FE837B0, 16 bytes long.
 Data: <@Z&#230;O&#218;           > 40 5A E6 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DA4FE833F0, 16 bytes long.
 Data: < Z&#230;O&#218;           > 18 5A E6 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DA4FE83EE0, 16 bytes long.
 Data: <&#240;Y&#230;O&#218;           > F0 59 E6 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DA4FE83E90, 16 bytes long.
 Data: <&#200;Y&#230;O&#218;           > C8 59 E6 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DA4FE7C640, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{264} normal block at 0x000001DA4FE84070, 16 bytes long.
 Data: <&#160;Y&#230;O&#218;           > A0 59 E6 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DA4FE659A0, 320 bytes long.
 Data: <p@&#232;O&#218;   @&#198;&#231;O&#218;   > 70 40 E8 4F DA 01 00 00 40 C6 E7 4F DA 01 00 00 
{262} normal block at 0x000001DA4FE833A0, 16 bytes long.
 Data: <&#176;D&#232;O&#218;           > B0 44 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DA4FE84110, 16 bytes long.
 Data: < D&#232;O&#218;           > 88 44 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DA4FE7C820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{259} normal block at 0x000001DA4FE83C60, 16 bytes long.
 Data: <`D&#232;O&#218;           > 60 44 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DA4FE7CE20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{257} normal block at 0x000001DA4FE83670, 16 bytes long.
 Data: <&#168;C&#232;O&#218;           > A8 43 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DA4FE83300, 16 bytes long.
 Data: <&#128;C&#232;O&#218;           > 80 43 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DA4FE832B0, 16 bytes long.
 Data: <XC&#232;O&#218;           > 58 43 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DA4FE83DF0, 16 bytes long.
 Data: <0C&#232;O&#218;           > 30 43 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DA4FE836C0, 16 bytes long.
 Data: < C&#232;O&#218;           > 08 43 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001DA4FE83D50, 16 bytes long.
 Data: <&#224;B&#232;O&#218;           > E0 42 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001DA4FE83A30, 16 bytes long.
 Data: <P &#232;O&#218;           > 50 0D E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001DA4FE80D50, 40 bytes long.
 Data: <0:&#232;O&#218;   P;&#169;Q&#218;   > 30 3A E8 4F DA 01 00 00 50 3B A9 51 DA 01 00 00 
{248} normal block at 0x000001DA4FE84200, 16 bytes long.
 Data: <&#192;B&#232;O&#218;           > C0 42 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001DA4FE83E40, 16 bytes long.
 Data: < B&#232;O&#218;           > 98 42 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{246} normal block at 0x000001DA4FE7CEE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{245} normal block at 0x000001DA4FE83FD0, 16 bytes long.
 Data: <pB&#232;O&#218;           > 70 42 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{244} normal block at 0x000001DA4FE84270, 992 bytes long.
 Data: <&#208;?&#232;O&#218;   &#224;&#206;&#231;O&#218;   > D0 3F E8 4F DA 01 00 00 E0 CE E7 4F DA 01 00 00 
{80} normal block at 0x000001DA4FE7CB20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{79} normal block at 0x000001DA4FE76490, 16 bytes long.
 Data: <`	&#232;O&#218;           > 60 09 E8 4F DA 01 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001DA4FE80960, 40 bytes long.
 Data: <&#144;d&#231;O&#218;    &#203;&#231;O&#218;   > 90 64 E7 4F DA 01 00 00 20 CB E7 4F DA 01 00 00 
{57} normal block at 0x000001DA4FE766C0, 16 bytes long.
 Data: <&#128;&#234;&#128;&#135;&#247;           > 80 EA 80 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DA4FE76440, 16 bytes long.
 Data: <@&#233;&#128;&#135;&#247;           > 40 E9 80 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001DA4FE76F30, 16 bytes long.
 Data: <&#248;W}&#135;&#247;           > F8 57 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001DA4FE76A80, 16 bytes long.
 Data: <&#216;W}&#135;&#247;           > D8 57 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001DA4FE76530, 16 bytes long.
 Data: <P }&#135;&#247;           > 50 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001DA4FE76940, 16 bytes long.
 Data: <0 }&#135;&#247;           > 30 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001DA4FE76B20, 16 bytes long.
 Data: <&#224; }&#135;&#247;           > E0 02 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{50} normal block at 0x000001DA4FE76DF0, 16 bytes long.
 Data: <  }&#135;&#247;           > 10 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{49} normal block at 0x000001DA4FE76A30, 16 bytes long.
 Data: <p }&#135;&#247;           > 70 04 7D 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{48} normal block at 0x000001DA4FE76DA0, 16 bytes long.
 Data: < &#192;{&#135;&#247;           > 18 C0 7B 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra