Task 38618953

Name p38_2_A04_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND7712_0
Workunit 31570372
Created 18 Apr 2026, 17:18:54 UTC
Sent 18 Apr 2026, 17:19:10 UTC
Report deadline 23 Apr 2026, 17:19:10 UTC
Received 19 Apr 2026, 9:58:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648946
Run time 3 hours 39 min 50 sec
CPU time 3 hours 38 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 659.46 MB
Peak swap size 5.39 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:54:17 (21400): wrapper (7.9.26016): starting
23:54:17 (21400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
23:54:18 (21400): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:54:18 (21400): 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
03:33:29 (21400): C:/Windows/system32/cmd.exe exited; CPU time 13118.671875
03:33:29 (21400): 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: 235987549 bytes.
Dumping objects ->
{3835315} normal block at 0x0000022014EE0AC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x00000220132F5670, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x00000220132F56E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835282} normal block at 0x00000220132F50C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x00000220132F5520, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835240} normal block at 0x0000022014F55290, 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) : {3835227} normal block at 0x00000220132EDC70, 8 bytes long.
 Data: <  k     > 00 00 6B 13 20 02 00 00 
{3833963} normal block at 0x00000220132EDB80, 8 bytes long.
 Data: <&#160;&#217;-     > A0 D9 2D 13 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000220132E0BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000220132E2330, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000220132F6B40, 16 bytes long.
 Data: <&#216;n/             > D8 6E 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000220132F5BF0, 16 bytes long.
 Data: <&#176;n/             > B0 6E 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000220132EFF90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000220132F6A00, 16 bytes long.
 Data: < n/             > 88 6E 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000220132F62D0, 16 bytes long.
 Data: <`n/             > 60 6E 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000220132F66E0, 16 bytes long.
 Data: <8n/             > 38 6E 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000220132F6690, 16 bytes long.
 Data: < n/             > 10 6E 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000220132F53D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000220132F69B0, 16 bytes long.
 Data: <&#168;&#252;-             > A8 FC 2D 13 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000220132EFF30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000220132F60A0, 16 bytes long.
 Data: < &#252;-             > 80 FC 2D 13 20 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000220132F65F0, 16 bytes long.
 Data: <X&#252;-             > 58 FC 2D 13 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000220132F5EC0, 16 bytes long.
 Data: <0&#252;-             > 30 FC 2D 13 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000220132F63C0, 16 bytes long.
 Data: < &#252;-             > 08 FC 2D 13 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000220132F6960, 16 bytes long.
 Data: <&#224;&#251;-             > E0 FB 2D 13 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000220132F5CE0, 16 bytes long.
 Data: <&#184;&#251;-             > B8 FB 2D 13 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000220132EFD50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000220132F6140, 16 bytes long.
 Data: < &#251;-             > 90 FB 2D 13 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000220132DFB90, 320 bytes long.
 Data: <@a/     P&#253;.     > 40 61 2F 13 20 02 00 00 50 FD 2E 13 20 02 00 00 
{277} normal block at 0x00000220132F5DD0, 16 bytes long.
 Data: <&#240;m/             > F0 6D 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000220132F6000, 16 bytes long.
 Data: <&#200;m/             > C8 6D 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000220132F0050, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000220132F5FB0, 16 bytes long.
 Data: <&#160;m/             > A0 6D 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000220132EFBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000220132F6320, 16 bytes long.
 Data: <&#232;l/             > E8 6C 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000220132F5E70, 16 bytes long.
 Data: <&#192;l/             > C0 6C 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000220132F6460, 16 bytes long.
 Data: < l/             > 98 6C 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000220132F5E20, 16 bytes long.
 Data: <pl/             > 70 6C 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000220132F6050, 16 bytes long.
 Data: <Hl/             > 48 6C 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000220132F5D80, 16 bytes long.
 Data: < l/             > 20 6C 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000220132F5D30, 16 bytes long.
 Data: <0Q/             > 30 51 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000220132F5130, 40 bytes long.
 Data: <0]/      R&#245;     > 30 5D 2F 13 20 02 00 00 90 52 F5 14 20 02 00 00 
{263} normal block at 0x00000220132F6500, 16 bytes long.
 Data: < l/             > 00 6C 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000220132F6820, 16 bytes long.
 Data: <&#216;k/             > D8 6B 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000220132EFCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000220132F5C90, 16 bytes long.
 Data: <&#176;k/             > B0 6B 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000220132F6BB0, 992 bytes long.
 Data: < \/     &#240;&#252;.     > 90 5C 2F 13 20 02 00 00 F0 FC 2E 13 20 02 00 00 
{95} normal block at 0x00000220132F05F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000220132EDA40, 16 bytes long.
 Data: <&#176; /             > B0 10 2F 13 20 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000220132F10B0, 40 bytes long.
 Data: <@&#218;.     &#240; /     > 40 DA 2E 13 20 02 00 00 F0 05 2F 13 20 02 00 00 
{72} normal block at 0x00000220132ED680, 16 bytes long.
 Data: < &#234;2 &#246;           > 80 EA 32 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000220132EDD10, 16 bytes long.
 Data: <@&#233;2 &#246;           > 40 E9 32 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000220132EE2B0, 16 bytes long.
 Data: <&#248;W/ &#246;           > F8 57 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000220132EE080, 16 bytes long.
 Data: <&#216;W/ &#246;           > D8 57 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000220132EDEF0, 16 bytes long.
 Data: <P / &#246;           > 50 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000220132EDBD0, 16 bytes long.
 Data: <0 / &#246;           > 30 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000220132EE170, 16 bytes long.
 Data: <&#224; / &#246;           > E0 02 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000220132EDE00, 16 bytes long.
 Data: <  / &#246;           > 10 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000220132EE260, 16 bytes long.
 Data: <p / &#246;           > 70 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000220132EDCC0, 16 bytes long.
 Data: < &#192;- &#246;           > 18 C0 2D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra