Task 38611567

Name hif2a_A02_A35_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND2424_0
Workunit 31564286
Created 15 Apr 2026, 20:53:51 UTC
Sent 15 Apr 2026, 20:54:13 UTC
Report deadline 20 Apr 2026, 20:54:13 UTC
Received 16 Apr 2026, 18:39:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 2 hours 18 min 39 sec
CPU time 2 hours 18 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.68 MB
Peak swap size 9.52 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:22:41 (24004): wrapper (7.9.26016): starting
18:22:41 (24004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
18:22:42 (24004): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:22:42 (24004): 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
20:38:45 (24004): C:/Windows/system32/cmd.exe exited; CPU time 8319.000000
20:38:45 (24004): 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: 124378729 bytes.
Dumping objects ->
{3835531} normal block at 0x000001E7D23C7F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001E7D23C7D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x000001E7D23C8310, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x000001E7D23C7900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000001E7D0590900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x000001E7D23DB660, 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) : {3835443} normal block at 0x000001E7D058D320, 8 bytes long.
 Data: <  &#171;&#208;&#231;   > 00 00 AB D0 E7 01 00 00 
{3833967} normal block at 0x000001E7D058D910, 8 bytes long.
 Data: < &#216;W&#208;&#231;   > 00 D8 57 D0 E7 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E7D0581250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E7D0582450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001E7D0595E30, 16 bytes long.
 Data: <hgY&#208;&#231;           > 68 67 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E7D0595570, 16 bytes long.
 Data: <@gY&#208;&#231;           > 40 67 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E7D05915B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001E7D0595520, 16 bytes long.
 Data: < gY&#208;&#231;           > 18 67 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E7D0595750, 16 bytes long.
 Data: <&#240;fY&#208;&#231;           > F0 66 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E7D0595BB0, 16 bytes long.
 Data: <&#200;fY&#208;&#231;           > C8 66 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E7D0595B60, 16 bytes long.
 Data: <&#160;fY&#208;&#231;           > A0 66 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E7D0590580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001E7D05963D0, 16 bytes long.
 Data: <(&#255;W&#208;&#231;           > 28 FF 57 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E7D0591A30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001E7D0595C00, 16 bytes long.
 Data: < &#255;W&#208;&#231;           > 00 FF 57 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E7D0595660, 16 bytes long.
 Data: <&#216;&#254;W&#208;&#231;           > D8 FE 57 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E7D0595B10, 16 bytes long.
 Data: <&#176;&#254;W&#208;&#231;           > B0 FE 57 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E7D0595AC0, 16 bytes long.
 Data: < &#254;W&#208;&#231;           > 88 FE 57 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E7D0595930, 16 bytes long.
 Data: <`&#254;W&#208;&#231;           > 60 FE 57 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E7D0595840, 16 bytes long.
 Data: <8&#254;W&#208;&#231;           > 38 FE 57 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E7D05910D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001E7D0596380, 16 bytes long.
 Data: < &#254;W&#208;&#231;           > 10 FE 57 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E7D057FE10, 320 bytes long.
 Data: < cY&#208;&#231;   &#208; Y&#208;&#231;   > 80 63 59 D0 E7 01 00 00 D0 10 59 D0 E7 01 00 00 
{279} normal block at 0x000001E7D05954D0, 16 bytes long.
 Data: < fY&#208;&#231;           > 80 66 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E7D0596330, 16 bytes long.
 Data: <XfY&#208;&#231;           > 58 66 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E7D0590B90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001E7D0595610, 16 bytes long.
 Data: <0fY&#208;&#231;           > 30 66 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E7D0591790, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001E7D0596290, 16 bytes long.
 Data: <xeY&#208;&#231;           > 78 65 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E7D0595D90, 16 bytes long.
 Data: <PeY&#208;&#231;           > 50 65 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E7D05958E0, 16 bytes long.
 Data: <(eY&#208;&#231;           > 28 65 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E7D0595A20, 16 bytes long.
 Data: < eY&#208;&#231;           > 00 65 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E7D0596240, 16 bytes long.
 Data: <&#216;dY&#208;&#231;           > D8 64 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E7D05959D0, 16 bytes long.
 Data: <&#176;dY&#208;&#231;           > B0 64 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E7D05962E0, 16 bytes long.
 Data: <p	Y&#208;&#231;           > 70 09 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E7D0590970, 40 bytes long.
 Data: <&#224;bY&#208;&#231;   `&#182;=&#210;&#231;   > E0 62 59 D0 E7 01 00 00 60 B6 3D D2 E7 01 00 00 
{265} normal block at 0x000001E7D0595A70, 16 bytes long.
 Data: < dY&#208;&#231;           > 90 64 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E7D0595CA0, 16 bytes long.
 Data: <hdY&#208;&#231;           > 68 64 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E7D0590E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001E7D0595480, 16 bytes long.
 Data: <@dY&#208;&#231;           > 40 64 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E7D0596440, 992 bytes long.
 Data: < TY&#208;&#231;   0 Y&#208;&#231;   > 80 54 59 D0 E7 01 00 00 30 0E 59 D0 E7 01 00 00 
{97} normal block at 0x000001E7D05913D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001E7D058D2D0, 16 bytes long.
 Data: <P Y&#208;&#231;           > 50 03 59 D0 E7 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001E7D0590350, 40 bytes long.
 Data: <&#208;&#210;X&#208;&#231;   &#208; Y&#208;&#231;   > D0 D2 58 D0 E7 01 00 00 D0 13 59 D0 E7 01 00 00 
{74} normal block at 0x000001E7D058D5F0, 16 bytes long.
 Data: < &#234;6 &#246;           > 80 EA 36 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E7D058D230, 16 bytes long.
 Data: <@&#233;6 &#246;           > 40 E9 36 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E7D058DBE0, 16 bytes long.
 Data: <&#248;W3 &#246;           > F8 57 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E7D058D730, 16 bytes long.
 Data: <&#216;W3 &#246;           > D8 57 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E7D058D500, 16 bytes long.
 Data: <P 3 &#246;           > 50 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E7D058D5A0, 16 bytes long.
 Data: <0 3 &#246;           > 30 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E7D058D1E0, 16 bytes long.
 Data: <&#224; 3 &#246;           > E0 02 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E7D058D190, 16 bytes long.
 Data: <  3 &#246;           > 10 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E7D058D140, 16 bytes long.
 Data: <p 3 &#246;           > 70 04 33 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E7D058DF00, 16 bytes long.
 Data: < &#192;1 &#246;           > 18 C0 31 17 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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