Task 38612622

Name p38_A25_A08_r0_3-QUICO_ATM_OpenFF_p38-4-6-RND6225_1
Workunit 31565202
Created 16 Apr 2026, 9:37:47 UTC
Sent 16 Apr 2026, 9:37:52 UTC
Report deadline 21 Apr 2026, 9:37:52 UTC
Received 16 Apr 2026, 15:14:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628937
Run time 5 hours 33 min 50 sec
CPU time 5 hours 16 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,303.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 701.14 MB
Peak swap size 6.85 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:40:20 (21104): wrapper (7.9.26016): starting
10:40:20 (21104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
10:40:21 (21104): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:40:21 (21104): 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
16:13:03 (21104): C:/Windows/system32/cmd.exe exited; CPU time 19008.218750
16:13:03 (21104): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 268877481 bytes.
Dumping objects ->
{3835306} normal block at 0x0000020A5D0F7FD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x0000020A5B514780, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x0000020A5B514940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x0000020A5B5148D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000020A5B514860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x0000020A5D107780, 64 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 0x0000020A5D11DEA0, 102 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) : {3835217} normal block at 0x0000020A5B50D3D0, 8 bytes long.
 Data: <  J[    > 00 00 4A 5B 0A 02 00 00 
{3834571} normal block at 0x0000020A5D11E4D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000020A5B50D970, 8 bytes long.
 Data: <&#208;&#213;O[    > D0 D5 4F 5B 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020A5B500C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020A5B5025F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000020A5B515400, 16 bytes long.
 Data: <&#184;dQ[            > B8 64 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020A5B5155E0, 16 bytes long.
 Data: < dQ[            > 90 64 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020A5B510BC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000020A5B5153B0, 16 bytes long.
 Data: <hdQ[            > 68 64 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020A5B515B80, 16 bytes long.
 Data: <@dQ[            > 40 64 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020A5B515E50, 16 bytes long.
 Data: < dQ[            > 18 64 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020A5B515360, 16 bytes long.
 Data: <&#240;cQ[            > F0 63 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020A5B514C50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020A5B515270, 16 bytes long.
 Data: <(&#241;O[            > 28 F1 4F 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020A5B510F20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000020A5B515DB0, 16 bytes long.
 Data: < &#241;O[            > 00 F1 4F 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020A5B515D60, 16 bytes long.
 Data: <&#216;&#240;O[            > D8 F0 4F 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020A5B5159F0, 16 bytes long.
 Data: <&#176;&#240;O[            > B0 F0 4F 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020A5B516120, 16 bytes long.
 Data: < &#240;O[            > 88 F0 4F 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020A5B515A40, 16 bytes long.
 Data: <`&#240;O[            > 60 F0 4F 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020A5B515D10, 16 bytes long.
 Data: <8&#240;O[            > 38 F0 4F 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020A5B5114C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020A5B515220, 16 bytes long.
 Data: < &#240;O[            > 10 F0 4F 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020A5B4FF010, 320 bytes long.
 Data: < RQ[    &#192; Q[    > 20 52 51 5B 0A 02 00 00 C0 14 51 5B 0A 02 00 00 
{274} normal block at 0x0000020A5B515FE0, 16 bytes long.
 Data: <&#208;cQ[            > D0 63 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020A5B515A90, 16 bytes long.
 Data: <&#168;cQ[            > A8 63 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020A5B510860, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000020A5B515810, 16 bytes long.
 Data: < cQ[            > 80 63 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020A5B510CE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000020A5B515B30, 16 bytes long.
 Data: <&#200;bQ[            > C8 62 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020A5B5152C0, 16 bytes long.
 Data: <&#160;bQ[            > A0 62 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020A5B5160D0, 16 bytes long.
 Data: <xbQ[            > 78 62 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020A5B515950, 16 bytes long.
 Data: <PbQ[            > 50 62 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020A5B5151D0, 16 bytes long.
 Data: <(bQ[            > 28 62 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020A5B516030, 16 bytes long.
 Data: < bQ[            > 00 62 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020A5B515720, 16 bytes long.
 Data: < KQ[            > 00 4B 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020A5B514B00, 40 bytes long.
 Data: < WQ[     w ]    > 20 57 51 5B 0A 02 00 00 80 77 10 5D 0A 02 00 00 
{260} normal block at 0x0000020A5B515590, 16 bytes long.
 Data: <&#224;aQ[            > E0 61 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020A5B515900, 16 bytes long.
 Data: <&#184;aQ[            > B8 61 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020A5B5105C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020A5B515EF0, 16 bytes long.
 Data: < aQ[            > 90 61 51 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020A5B516190, 992 bytes long.
 Data: <&#240;^Q[    &#192; Q[    > F0 5E 51 5B 0A 02 00 00 C0 05 51 5B 0A 02 00 00 
{92} normal block at 0x0000020A5B511400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000020A5B50CF20, 16 bytes long.
 Data: < &#237;O[            > 10 ED 4F 5B 0A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020A5B4FED10, 40 bytes long.
 Data: < &#207;P[      Q[    > 20 CF 50 5B 0A 02 00 00 00 14 51 5B 0A 02 00 00 
{69} normal block at 0x0000020A5B50DC40, 16 bytes long.
 Data: < &#234;&#241;H&#247;           > 80 EA F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020A5B50DD30, 16 bytes long.
 Data: <@&#233;&#241;H&#247;           > 40 E9 F1 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020A5B50D7E0, 16 bytes long.
 Data: <&#248;W&#238;H&#247;           > F8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020A5B50D650, 16 bytes long.
 Data: <&#216;W&#238;H&#247;           > D8 57 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020A5B50D240, 16 bytes long.
 Data: <P &#238;H&#247;           > 50 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020A5B50D1F0, 16 bytes long.
 Data: <0 &#238;H&#247;           > 30 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020A5B50D6F0, 16 bytes long.
 Data: <&#224; &#238;H&#247;           > E0 02 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020A5B50DE20, 16 bytes long.
 Data: <  &#238;H&#247;           > 10 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020A5B50D880, 16 bytes long.
 Data: <p &#238;H&#247;           > 70 04 EE 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020A5B50CED0, 16 bytes long.
 Data: < &#192;&#236;H&#247;           > 18 C0 EC 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra