Task 38617919

Name hif2a_2_A29_A11_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND4517_1
Workunit 31569492
Created 18 Apr 2026, 8:30:02 UTC
Sent 18 Apr 2026, 8:30:06 UTC
Report deadline 23 Apr 2026, 8:30:06 UTC
Received 18 Apr 2026, 19:13:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 4 hours 7 min 10 sec
CPU time 3 hours 41 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 448.16 MB
Peak swap size 12.55 GB
Peak disk usage 3.21 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:57:40 (7748): wrapper (7.9.26016): starting
09:57:40 (7748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A11_0.pdb
QB_A29_A11_0.xml
QB_A29_A11.inpcrd
QB_A29_A11_input.yaml
QB_A29_A11.pdb
QB_A29_A11.prmtop
QB_A29_A11_sys.xml
run.bat
run.sh
09:57:42 (7748): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:57:42 (7748): 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\1\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\1\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
14:04:09 (7748): C:/Windows/system32/cmd.exe exited; CPU time 13275.046875
14:04:09 (7748): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 173686217 bytes.
Dumping objects ->
{3835552} normal block at 0x000002867DEF5370, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x000002867DEF5220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x000002867DEF5060, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x000002867DEF56F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000002867DEF5300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x000002867FBCB480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000002867FB74BC0, 235 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) : {3835463} normal block at 0x000002867DEEED30, 8 bytes long.
 Data: <  &#234;}&#134;   > 00 00 EA 7D 86 02 00 00 
{3834687} normal block at 0x000002867FB745D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833939} normal block at 0x000002867DEEEA60, 8 bytes long.
 Data: <&#176;M&#194; &#134;   > B0 4D C2 7F 86 02 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000002867DEE2120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002867DEE36D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000002867DEF6EE0, 16 bytes long.
 Data: <&#168; &#239;}&#134;           > A8 11 EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002867DEF6800, 16 bytes long.
 Data: <  &#239;}&#134;           > 80 11 EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002867DEF2380, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000002867DEF6BC0, 16 bytes long.
 Data: <X &#239;}&#134;           > 58 11 EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002867DEF61C0, 16 bytes long.
 Data: <0 &#239;}&#134;           > 30 11 EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002867DEF6E90, 16 bytes long.
 Data: <  &#239;}&#134;           > 08 11 EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002867DEF6710, 16 bytes long.
 Data: <&#224; &#239;}&#134;           > E0 10 EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002867DEE71C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000002867DEF6B70, 16 bytes long.
 Data: <  &#238;}&#134;           > 08 0B EE 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002867DEF24A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000002867DEF66C0, 16 bytes long.
 Data: <&#224; &#238;}&#134;           > E0 0A EE 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002867DEF6E40, 16 bytes long.
 Data: <&#184; &#238;}&#134;           > B8 0A EE 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002867DEF6AD0, 16 bytes long.
 Data: <  &#238;}&#134;           > 90 0A EE 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002867DEF60D0, 16 bytes long.
 Data: <h &#238;}&#134;           > 68 0A EE 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002867DEF6DF0, 16 bytes long.
 Data: <@ &#238;}&#134;           > 40 0A EE 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002867DEF6210, 16 bytes long.
 Data: <  &#238;}&#134;           > 18 0A EE 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002867DEF2320, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000002867DEF6CB0, 16 bytes long.
 Data: <&#240;	&#238;}&#134;           > F0 09 EE 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002867DEE09F0, 320 bytes long.
 Data: <&#176;l&#239;}&#134;    #&#239;}&#134;   > B0 6C EF 7D 86 02 00 00 20 23 EF 7D 86 02 00 00 
{265} normal block at 0x000002867DEF6A80, 16 bytes long.
 Data: <&#192; &#239;}&#134;           > C0 10 EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002867DEF6F80, 16 bytes long.
 Data: <  &#239;}&#134;           > 98 10 EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002867DEF2560, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000002867DEF63A0, 16 bytes long.
 Data: <p &#239;}&#134;           > 70 10 EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002867DEF28C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000002867DEF6620, 16 bytes long.
 Data: <&#184; &#239;}&#134;           > B8 0F EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002867DEF65D0, 16 bytes long.
 Data: <  &#239;}&#134;           > 90 0F EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002867DEF6170, 16 bytes long.
 Data: <h &#239;}&#134;           > 68 0F EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002867DEF63F0, 16 bytes long.
 Data: <@ &#239;}&#134;           > 40 0F EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002867DEF68F0, 16 bytes long.
 Data: <  &#239;}&#134;           > 18 0F EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002867DEF6120, 16 bytes long.
 Data: <&#240; &#239;}&#134;           > F0 0E EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002867DEF6260, 16 bytes long.
 Data: <0&#194;&#237;}&#134;           > 30 C2 ED 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002867DEDC230, 40 bytes long.
 Data: <`b&#239;}&#134;    &#180;&#188; &#134;   > 60 62 EF 7D 86 02 00 00 80 B4 BC 7F 86 02 00 00 
{251} normal block at 0x000002867DEF6DA0, 16 bytes long.
 Data: <&#208; &#239;}&#134;           > D0 0E EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002867DEF6A30, 16 bytes long.
 Data: <&#168; &#239;}&#134;           > A8 0E EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002867DEF20E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000002867DEF6990, 16 bytes long.
 Data: <  &#239;}&#134;           > 80 0E EF 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000002867DEF0E80, 992 bytes long.
 Data: < i&#239;}&#134;   &#224; &#239;}&#134;   > 90 69 EF 7D 86 02 00 00 E0 20 EF 7D 86 02 00 00 
{83} normal block at 0x000002867DEF1C60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000002867DEEE920, 16 bytes long.
 Data: <&#176;&#172;&#237;}&#134;           > B0 AC ED 7D 86 02 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002867DEDACB0, 40 bytes long.
 Data: < &#233;&#238;}&#134;   ` &#239;}&#134;   > 20 E9 EE 7D 86 02 00 00 60 1C EF 7D 86 02 00 00 
{60} normal block at 0x000002867DEEEA10, 16 bytes long.
 Data: < &#234;&#181; &#246;           > 80 EA B5 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002867DEEF050, 16 bytes long.
 Data: <@&#233;&#181; &#246;           > 40 E9 B5 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002867DEEEE20, 16 bytes long.
 Data: <&#248;W&#178; &#246;           > F8 57 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002867DEEE880, 16 bytes long.
 Data: <&#216;W&#178; &#246;           > D8 57 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002867DEEECE0, 16 bytes long.
 Data: <P &#178; &#246;           > 50 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002867DEEEB00, 16 bytes long.
 Data: <0 &#178; &#246;           > 30 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002867DEEF1E0, 16 bytes long.
 Data: <&#224; &#178; &#246;           > E0 02 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002867DEEEC90, 16 bytes long.
 Data: <  &#178; &#246;           > 10 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002867DEEEC40, 16 bytes long.
 Data: <p &#178; &#246;           > 70 04 B2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000002867DEEEBF0, 16 bytes long.
 Data: < &#192;&#176; &#246;           > 18 C0 B0 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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