Task 38622757

Name hif2a_2_A26_A16_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND5139_0
Workunit 31573469
Created 20 Apr 2026, 22:56:02 UTC
Sent 20 Apr 2026, 22:56:07 UTC
Report deadline 25 Apr 2026, 22:56:07 UTC
Received 21 Apr 2026, 6:19:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 2 hours 32 min 35 sec
CPU time 2 hours 32 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,075.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 409.70 MB
Peak swap size 3.42 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:47:46 (864): wrapper (7.9.26016): starting
05:47:46 (864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A16_0.pdb
QB_A26_A16_0.xml
QB_A26_A16.inpcrd
QB_A26_A16_input.yaml
QB_A26_A16.pdb
QB_A26_A16.prmtop
QB_A26_A16_sys.xml
run.bat
run.sh
05:47:47 (864): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:47:47 (864): 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:\BOINC\ProgramData\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:\BOINC\ProgramData\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
08:19:11 (864): C:/Windows/system32/cmd.exe exited; CPU time 9155.218750
08:19:11 (864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 108696799 bytes.
Dumping objects ->
{3835241} normal block at 0x000001DC4D560D30, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x000001DC4D560DA0, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x000001DC4D560FD0, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x000001DC4D5614A0, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x000001DC4D561900, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x000001DC4D60CC90, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x000001DC4D6F7420, 160 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) : {3835152} normal block at 0x000001DC4BAA7460, 8 bytes long.
 Data: <  &#168;K&#220;   > 00 00 A8 4B DC 01 00 00 
{3834548} normal block at 0x000001DC4D6F7B20, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001DC4BAA79B0, 8 bytes long.
 Data: < &#160;oM&#220;   > 80 A0 6F 4D DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001DC4BAB2150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DC4BAAD740, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001DC4BAB3460, 16 bytes long.
 Data: < C&#171;K&#220;           > 88 43 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DC4BAB3370, 16 bytes long.
 Data: <`C&#171;K&#220;           > 60 43 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DC4BAAC720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001DC4BAB3320, 16 bytes long.
 Data: <8C&#171;K&#220;           > 38 43 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DC4BAB3870, 16 bytes long.
 Data: < C&#171;K&#220;           > 10 43 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DC4BAB39B0, 16 bytes long.
 Data: <&#232;B&#171;K&#220;           > E8 42 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DC4BAB3D70, 16 bytes long.
 Data: <&#192;B&#171;K&#220;           > C0 42 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DC4BAAE0B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001DC4BAB3280, 16 bytes long.
 Data: <&#216;&#214;&#170;K&#220;           > D8 D6 AA 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DC4BAAC360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001DC4BAB32D0, 16 bytes long.
 Data: <&#176;&#214;&#170;K&#220;           > B0 D6 AA 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DC4BAB3730, 16 bytes long.
 Data: < &#214;&#170;K&#220;           > 88 D6 AA 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DC4BAB3230, 16 bytes long.
 Data: <`&#214;&#170;K&#220;           > 60 D6 AA 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DC4BAB30A0, 16 bytes long.
 Data: <8&#214;&#170;K&#220;           > 38 D6 AA 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DC4BAB3410, 16 bytes long.
 Data: < &#214;&#170;K&#220;           > 10 D6 AA 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DC4BAB3AA0, 16 bytes long.
 Data: <&#232;&#213;&#170;K&#220;           > E8 D5 AA 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DC4BAAC240, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001DC4BAB31E0, 16 bytes long.
 Data: <&#192;&#213;&#170;K&#220;           > C0 D5 AA 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DC4BAAD5C0, 320 bytes long.
 Data: <&#224;1&#171;K&#220;   @&#194;&#170;K&#220;   > E0 31 AB 4B DC 01 00 00 40 C2 AA 4B DC 01 00 00 
{271} normal block at 0x000001DC4BAB3820, 16 bytes long.
 Data: <&#160;B&#171;K&#220;           > A0 42 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DC4BAB3EB0, 16 bytes long.
 Data: <xB&#171;K&#220;           > 78 42 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DC4BAAC6C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001DC4BAB34B0, 16 bytes long.
 Data: <PB&#171;K&#220;           > 50 42 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DC4BAAC180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001DC4BAB3D20, 16 bytes long.
 Data: < A&#171;K&#220;           > 98 41 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DC4BAB3190, 16 bytes long.
 Data: <pA&#171;K&#220;           > 70 41 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DC4BAB30F0, 16 bytes long.
 Data: <HA&#171;K&#220;           > 48 41 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DC4BAB3690, 16 bytes long.
 Data: < A&#171;K&#220;           > 20 41 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DC4BAB3F00, 16 bytes long.
 Data: <&#248;@&#171;K&#220;           > F8 40 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DC4BAB3CD0, 16 bytes long.
 Data: <&#208;@&#171;K&#220;           > D0 40 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DC4BAB3AF0, 16 bytes long.
 Data: < &#229;&#170;K&#220;           > 10 E5 AA 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DC4BAAE510, 40 bytes long.
 Data: <&#240;:&#171;K&#220;    &#204;`M&#220;   > F0 3A AB 4B DC 01 00 00 90 CC 60 4D DC 01 00 00 
{257} normal block at 0x000001DC4BAB3B90, 16 bytes long.
 Data: <&#176;@&#171;K&#220;           > B0 40 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DC4BAB3C80, 16 bytes long.
 Data: < @&#171;K&#220;           > 88 40 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DC4BAAC0C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001DC4BAB33C0, 16 bytes long.
 Data: <`@&#171;K&#220;           > 60 40 AB 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DC4BAB4060, 992 bytes long.
 Data: <&#192;3&#171;K&#220;   &#192;&#192;&#170;K&#220;   > C0 33 AB 4B DC 01 00 00 C0 C0 AA 4B DC 01 00 00 
{89} normal block at 0x000001DC4BAAC420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001DC4BAA7E10, 16 bytes long.
 Data: <&#160;&#228;&#170;K&#220;           > A0 E4 AA 4B DC 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001DC4BAAE4A0, 40 bytes long.
 Data: < ~&#170;K&#220;    &#196;&#170;K&#220;   > 10 7E AA 4B DC 01 00 00 20 C4 AA 4B DC 01 00 00 
{66} normal block at 0x000001DC4BAA6FB0, 16 bytes long.
 Data: < &#234;&#180;&#158;&#247;           > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DC4BAA7C80, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#247;           > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DC4BAA7DC0, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#247;           > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DC4BAA77D0, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#247;           > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DC4BAA75A0, 16 bytes long.
 Data: <P &#177;&#158;&#247;           > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DC4BAA7780, 16 bytes long.
 Data: <0 &#177;&#158;&#247;           > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DC4BAA7D20, 16 bytes long.
 Data: <&#224; &#177;&#158;&#247;           > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DC4BAA7730, 16 bytes long.
 Data: <  &#177;&#158;&#247;           > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DC4BAA7CD0, 16 bytes long.
 Data: <p &#177;&#158;&#247;           > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DC4BAA7370, 16 bytes long.
 Data: < &#192;&#175;&#158;&#247;           > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra