Task 38618075

Name hif2a_2_A02_A35_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND1444_0
Workunit 31569627
Created 18 Apr 2026, 9:39:42 UTC
Sent 18 Apr 2026, 9:39:42 UTC
Report deadline 23 Apr 2026, 9:39:42 UTC
Received 18 Apr 2026, 14:51:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651949
Run time 2 hours 37 min 22 sec
CPU time 2 hours 32 min 58 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 445.31 MB
Peak swap size 3.40 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:14:39 (8128): wrapper (7.9.26016): starting
15:14:39 (8128): 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
15:14:40 (8128): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:14:40 (8128): 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
17:51:35 (8128): C:/Windows/system32/cmd.exe exited; CPU time 9178.250000
17:51:35 (8128): 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: 121717221 bytes.
Dumping objects ->
{3835231} normal block at 0x000002367A71E290, 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 0x000002367A71EA00, 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 0x000002367A71EF40, 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 0x0000023678B10720, 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 0x0000023678B106B0, 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 0x000002367A7642A0, 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 0x0000023678B06F20, 8 bytes long.
 Data: <  Mz6   > 00 00 4D 7A 36 02 00 00 
{3833938} normal block at 0x0000023678B06520, 8 bytes long.
 Data: <&#240;&#229;&#190;x6   > F0 E5 BE 78 36 02 00 00 
..\zip\boinc_zip.cpp(122) : {298} normal block at 0x0000023678B0C100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023678AF8DF0, 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 0x0000023678B140B0, 16 bytes long.
 Data: < E&#177;x6           > 88 45 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023678B139D0, 16 bytes long.
 Data: <`E&#177;x6           > 60 45 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023678B0C2D0, 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 0x0000023678B137F0, 16 bytes long.
 Data: <8E&#177;x6           > 38 45 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023678B14060, 16 bytes long.
 Data: < E&#177;x6           > 10 45 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023678B13750, 16 bytes long.
 Data: <&#232;D&#177;x6           > E8 44 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023678B137A0, 16 bytes long.
 Data: <&#192;D&#177;x6           > C0 44 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023678B10C60, 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 0x0000023678B13390, 16 bytes long.
 Data: <&#184;Z&#175;x6           > B8 5A AF 78 36 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023678B0CC90, 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 0x0000023678B14010, 16 bytes long.
 Data: <&#144;Z&#175;x6           > 90 5A AF 78 36 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023678B13DE0, 16 bytes long.
 Data: <hZ&#175;x6           > 68 5A AF 78 36 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023678B134D0, 16 bytes long.
 Data: <@Z&#175;x6           > 40 5A AF 78 36 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023678B13D40, 16 bytes long.
 Data: < Z&#175;x6           > 18 5A AF 78 36 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023678B135C0, 16 bytes long.
 Data: <&#240;Y&#175;x6           > F0 59 AF 78 36 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023678B13C50, 16 bytes long.
 Data: <&#200;Y&#175;x6           > C8 59 AF 78 36 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023678B0C4B0, 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 0x0000023678B13CF0, 16 bytes long.
 Data: <&#160;Y&#175;x6           > A0 59 AF 78 36 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023678AF59A0, 320 bytes long.
 Data: <&#240;<&#177;x6   &#176;&#196;&#176;x6   > F0 3C B1 78 36 02 00 00 B0 C4 B0 78 36 02 00 00 
{262} normal block at 0x0000023678B13FC0, 16 bytes long.
 Data: <&#160;D&#177;x6           > A0 44 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023678B132F0, 16 bytes long.
 Data: <xD&#177;x6           > 78 44 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023678B0C570, 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 0x0000023678B13C00, 16 bytes long.
 Data: <PD&#177;x6           > 50 44 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023678B0C9F0, 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 0x0000023678B13660, 16 bytes long.
 Data: < C&#177;x6           > 98 43 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023678B13B10, 16 bytes long.
 Data: <pC&#177;x6           > 70 43 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023678B13D90, 16 bytes long.
 Data: <HC&#177;x6           > 48 43 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023678B13480, 16 bytes long.
 Data: < C&#177;x6           > 20 43 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023678B138E0, 16 bytes long.
 Data: <&#248;B&#177;x6           > F8 42 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000023678B13570, 16 bytes long.
 Data: <&#208;B&#177;x6           > D0 42 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000023678B13A70, 16 bytes long.
 Data: <&#144; &#177;x6           > 90 07 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000023678B10790, 40 bytes long.
 Data: <p:&#177;x6   &#160;Bvz6   > 70 3A B1 78 36 02 00 00 A0 42 76 7A 36 02 00 00 
{248} normal block at 0x0000023678B13520, 16 bytes long.
 Data: <&#176;B&#177;x6           > B0 42 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x0000023678B13BB0, 16 bytes long.
 Data: < B&#177;x6           > 88 42 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{246} normal block at 0x0000023678B0D170, 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 0x0000023678B13930, 16 bytes long.
 Data: <`B&#177;x6           > 60 42 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{244} normal block at 0x0000023678B14260, 992 bytes long.
 Data: <09&#177;x6   p&#209;&#176;x6   > 30 39 B1 78 36 02 00 00 70 D1 B0 78 36 02 00 00 
{80} normal block at 0x0000023678B0C990, 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 0x0000023678B063E0, 16 bytes long.
 Data: <@ &#177;x6           > 40 06 B1 78 36 02 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000023678B10640, 40 bytes long.
 Data: <&#224;c&#176;x6   &#144;&#201;&#176;x6   > E0 63 B0 78 36 02 00 00 90 C9 B0 78 36 02 00 00 
{57} normal block at 0x0000023678B06750, 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 0x0000023678B06C00, 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 0x0000023678B07240, 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 0x0000023678B06390, 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 0x0000023678B06B10, 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 0x0000023678B06DE0, 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 0x0000023678B070B0, 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 0x0000023678B069D0, 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 0x0000023678B06AC0, 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 0x0000023678B06D90, 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