Task 38616290

Name hif2a_2_A02_A08_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND5139_0
Workunit 31568233
Created 17 Apr 2026, 19:32:38 UTC
Sent 17 Apr 2026, 19:33:09 UTC
Report deadline 22 Apr 2026, 19:33:09 UTC
Received 18 Apr 2026, 3:03:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638488
Run time 3 hours 37 min 31 sec
CPU time 3 hours 36 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,746.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 455.61 MB
Peak swap size 6.48 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:25:50 (12464): wrapper (7.9.26016): starting
19:25:50 (12464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
19:25:51 (12464): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:25:51 (12464): 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
23:02:56 (12464): C:/Windows/system32/cmd.exe exited; CPU time 13013.828125
23:02:56 (12464): 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: 263299621 bytes.
Dumping objects ->
{3835405} normal block at 0x0000019EB6FEFE20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835394} normal block at 0x0000019EB6FF0050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835383} normal block at 0x0000019EB6FEFF00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835372} normal block at 0x0000019EB6FEFAA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835361} normal block at 0x0000019EB6FC7940, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835330} normal block at 0x0000019EB8D36A80, 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) : {3835317} normal block at 0x0000019EB6FBECD0, 8 bytes long.
 Data: <  G&#183;&#158;   > 00 00 47 B7 9E 01 00 00 
{3833967} normal block at 0x0000019EB6FBEBE0, 8 bytes long.
 Data: <&#208;_&#217;&#184;&#158;   > D0 5F D9 B8 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000019EB6FB20E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000019EB6FB2C90, 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 0x0000019EB6FC81D0, 16 bytes long.
 Data: <h &#252;&#182;&#158;           > 68 8F FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019EB6FC84F0, 16 bytes long.
 Data: <@ &#252;&#182;&#158;           > 40 8F FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019EB6FC09B0, 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 0x0000019EB6FC8900, 16 bytes long.
 Data: <  &#252;&#182;&#158;           > 18 8F FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019EB6FC8270, 16 bytes long.
 Data: <&#240;&#142;&#252;&#182;&#158;           > F0 8E FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019EB6FC7FA0, 16 bytes long.
 Data: <&#200;&#142;&#252;&#182;&#158;           > C8 8E FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019EB6FC88B0, 16 bytes long.
 Data: <&#160;&#142;&#252;&#182;&#158;           > A0 8E FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019EB6FC7A20, 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 0x0000019EB6FC8860, 16 bytes long.
 Data: <&#200;*&#251;&#182;&#158;           > C8 2A FB B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019EB6FC14F0, 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 0x0000019EB6FC7D70, 16 bytes long.
 Data: <&#160;*&#251;&#182;&#158;           > A0 2A FB B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019EB6FC8130, 16 bytes long.
 Data: <x*&#251;&#182;&#158;           > 78 2A FB B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019EB6FC85E0, 16 bytes long.
 Data: <P*&#251;&#182;&#158;           > 50 2A FB B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019EB6FC8770, 16 bytes long.
 Data: <(*&#251;&#182;&#158;           > 28 2A FB B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019EB6FC8720, 16 bytes long.
 Data: < *&#251;&#182;&#158;           > 00 2A FB B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019EB6FC7E60, 16 bytes long.
 Data: <&#216;)&#251;&#182;&#158;           > D8 29 FB B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019EB6FC0A10, 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 0x0000019EB6FC8090, 16 bytes long.
 Data: <&#176;)&#251;&#182;&#158;           > B0 29 FB B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019EB6FB29B0, 320 bytes long.
 Data: <  &#252;&#182;&#158;     &#252;&#182;&#158;   > 90 80 FC B6 9E 01 00 00 10 0A FC B6 9E 01 00 00 
{279} normal block at 0x0000019EB6FC8590, 16 bytes long.
 Data: < &#142;&#252;&#182;&#158;           > 80 8E FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019EB6FC8220, 16 bytes long.
 Data: <X&#142;&#252;&#182;&#158;           > 58 8E FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019EB6FC1070, 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 0x0000019EB6FC8B30, 16 bytes long.
 Data: <0&#142;&#252;&#182;&#158;           > 30 8E FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019EB6FC0E90, 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 0x0000019EB6FC8810, 16 bytes long.
 Data: <x &#252;&#182;&#158;           > 78 8D FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019EB6FC84A0, 16 bytes long.
 Data: <P &#252;&#182;&#158;           > 50 8D FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019EB6FC87C0, 16 bytes long.
 Data: <( &#252;&#182;&#158;           > 28 8D FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019EB6FC80E0, 16 bytes long.
 Data: <  &#252;&#182;&#158;           > 00 8D FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019EB6FC89A0, 16 bytes long.
 Data: <&#216;&#140;&#252;&#182;&#158;           > D8 8C FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019EB6FC8450, 16 bytes long.
 Data: <&#176;&#140;&#252;&#182;&#158;           > B0 8C FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019EB6FC8A40, 16 bytes long.
 Data: <&#176;y&#252;&#182;&#158;           > B0 79 FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019EB6FC79B0, 40 bytes long.
 Data: <@&#138;&#252;&#182;&#158;    j&#211;&#184;&#158;   > 40 8A FC B6 9E 01 00 00 80 6A D3 B8 9E 01 00 00 
{265} normal block at 0x0000019EB6FC7E10, 16 bytes long.
 Data: < &#140;&#252;&#182;&#158;           > 90 8C FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019EB6FC8180, 16 bytes long.
 Data: <h&#140;&#252;&#182;&#158;           > 68 8C FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019EB6FC16D0, 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 0x0000019EB6FC8680, 16 bytes long.
 Data: <@&#140;&#252;&#182;&#158;           > 40 8C FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019EB6FC8C40, 992 bytes long.
 Data: < &#134;&#252;&#182;&#158;   &#208; &#252;&#182;&#158;   > 80 86 FC B6 9E 01 00 00 D0 16 FC B6 9E 01 00 00 
{97} normal block at 0x0000019EB6FC1790, 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 0x0000019EB6FBEFA0, 16 bytes long.
 Data: <&#224;t&#252;&#182;&#158;           > E0 74 FC B6 9E 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000019EB6FC74E0, 40 bytes long.
 Data: <&#160;&#239;&#251;&#182;&#158;     &#252;&#182;&#158;   > A0 EF FB B6 9E 01 00 00 90 17 FC B6 9E 01 00 00 
{74} normal block at 0x0000019EB6FBF220, 16 bytes long.
 Data: < &#234;Q~&#246;           > 80 EA 51 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000019EB6FBE6E0, 16 bytes long.
 Data: <@&#233;Q~&#246;           > 40 E9 51 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000019EB6FBF180, 16 bytes long.
 Data: <&#248;WN~&#246;           > F8 57 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019EB6FBED70, 16 bytes long.
 Data: <&#216;WN~&#246;           > D8 57 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019EB6FBEB40, 16 bytes long.
 Data: <P N~&#246;           > 50 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019EB6FBEC80, 16 bytes long.
 Data: <0 N~&#246;           > 30 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019EB6FBEAF0, 16 bytes long.
 Data: <&#224; N~&#246;           > E0 02 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019EB6FBEAA0, 16 bytes long.
 Data: <  N~&#246;           > 10 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019EB6FBE870, 16 bytes long.
 Data: <p N~&#246;           > 70 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019EB6FBE8C0, 16 bytes long.
 Data: < &#192;L~&#246;           > 18 C0 4C 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra