Task 38610618

Name p38_A23_A08_r0_4-QUICO_ATM_OpenFF_p38-1-6-RND2037_0
Workunit 31563486
Created 15 Apr 2026, 11:37:13 UTC
Sent 15 Apr 2026, 11:37:20 UTC
Report deadline 20 Apr 2026, 11:37:20 UTC
Received 15 Apr 2026, 20:32:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 412361
Run time 8 hours 46 min 56 sec
CPU time 8 hours 11 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,184.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 642.26 MB
Peak swap size 3.72 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>7.22.2</core_client_version>
<![CDATA[
<stderr_txt>
07:45:40 (59676): wrapper (7.9.26016): starting
07:45:40 (59676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
07:45:42 (59676): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:45:42 (59676): 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
16:30:41 (59676): C:/Windows/system32/cmd.exe exited; CPU time 29507.812500
16:30:41 (59676): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 338977650 bytes.
Dumping objects ->
{3835302} normal block at 0x000001B79C3F8030, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001B79C3F8650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000001B79C3F81F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x000001B79C3F8570, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001B79C3F8420, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000001B79C39C6D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001B79C39D740, 86 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) : {3835213} normal block at 0x000001B79A858B80, 8 bytes long.
 Data: <   &#154;&#183;   > 00 00 81 9A B7 01 00 00 
{3834569} normal block at 0x000001B79C39DE20, 86 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001B79A858CC0, 8 bytes long.
 Data: <` 0&#156;&#183;   > 60 18 30 9C B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B79A85DFF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B79A845C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001B79A864760, 16 bytes long.
 Data: <HP&#134;&#154;&#183;           > 48 50 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B79A864710, 16 bytes long.
 Data: < P&#134;&#154;&#183;           > 20 50 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B79A85E250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001B79A863DB0, 16 bytes long.
 Data: <&#248;O&#134;&#154;&#183;           > F8 4F 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B79A8644E0, 16 bytes long.
 Data: <&#208;O&#134;&#154;&#183;           > D0 4F 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B79A864440, 16 bytes long.
 Data: <&#168;O&#134;&#154;&#183;           > A8 4F 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B79A864080, 16 bytes long.
 Data: < O&#134;&#154;&#183;           > 80 4F 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B79A85D2E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001B79A8646C0, 16 bytes long.
 Data: < \&#132;&#154;&#183;           > 18 5C 84 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B79A85ED90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001B79A864850, 16 bytes long.
 Data: <&#240;[&#132;&#154;&#183;           > F0 5B 84 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B79A863FE0, 16 bytes long.
 Data: <&#200;[&#132;&#154;&#183;           > C8 5B 84 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B79A863E50, 16 bytes long.
 Data: <&#160;[&#132;&#154;&#183;           > A0 5B 84 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B79A864940, 16 bytes long.
 Data: <x[&#132;&#154;&#183;           > 78 5B 84 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B79A864C10, 16 bytes long.
 Data: <P[&#132;&#154;&#183;           > 50 5B 84 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B79A863EA0, 16 bytes long.
 Data: <([&#132;&#154;&#183;           > 28 5B 84 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B79A85E730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001B79A864670, 16 bytes long.
 Data: < [&#132;&#154;&#183;           > 00 5B 84 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B79A845B00, 320 bytes long.
 Data: <pF&#134;&#154;&#183;   0&#231;&#133;&#154;&#183;   > 70 46 86 9A B7 01 00 00 30 E7 85 9A B7 01 00 00 
{273} normal block at 0x000001B79A864580, 16 bytes long.
 Data: <`O&#134;&#154;&#183;           > 60 4F 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B79A8643F0, 16 bytes long.
 Data: <8O&#134;&#154;&#183;           > 38 4F 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B79A85EFD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001B79A864030, 16 bytes long.
 Data: < O&#134;&#154;&#183;           > 10 4F 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B79A85E6D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001B79A8648F0, 16 bytes long.
 Data: <XN&#134;&#154;&#183;           > 58 4E 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B79A8649E0, 16 bytes long.
 Data: <0N&#134;&#154;&#183;           > 30 4E 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B79A864B70, 16 bytes long.
 Data: < N&#134;&#154;&#183;           > 08 4E 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B79A863F90, 16 bytes long.
 Data: <&#224;M&#134;&#154;&#183;           > E0 4D 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B79A864350, 16 bytes long.
 Data: <&#184;M&#134;&#154;&#183;           > B8 4D 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B79A864210, 16 bytes long.
 Data: < M&#134;&#154;&#183;           > 90 4D 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B79A863F40, 16 bytes long.
 Data: < &#210;&#133;&#154;&#183;           > 00 D2 85 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B79A85D200, 40 bytes long.
 Data: <@?&#134;&#154;&#183;   &#208;&#198;9&#156;&#183;   > 40 3F 86 9A B7 01 00 00 D0 C6 39 9C B7 01 00 00 
{259} normal block at 0x000001B79A863E00, 16 bytes long.
 Data: <pM&#134;&#154;&#183;           > 70 4D 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B79A864990, 16 bytes long.
 Data: <HM&#134;&#154;&#183;           > 48 4D 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B79A85F030, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001B79A8645D0, 16 bytes long.
 Data: < M&#134;&#154;&#183;           > 20 4D 86 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B79A864D20, 992 bytes long.
 Data: <&#208;E&#134;&#154;&#183;   0&#240;&#133;&#154;&#183;   > D0 45 86 9A B7 01 00 00 30 F0 85 9A B7 01 00 00 
{91} normal block at 0x000001B79A85E4F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001B79A858770, 16 bytes long.
 Data: < &#209;&#133;&#154;&#183;           > 20 D1 85 9A B7 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B79A85D120, 40 bytes long.
 Data: <p&#135;&#133;&#154;&#183;   &#240;&#228;&#133;&#154;&#183;   > 70 87 85 9A B7 01 00 00 F0 E4 85 9A B7 01 00 00 
{68} normal block at 0x000001B79A8585E0, 16 bytes long.
 Data: < &#234;&#233;&#241;&#246;           > 80 EA E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B79A858E50, 16 bytes long.
 Data: <@&#233;&#233;&#241;&#246;           > 40 E9 E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B79A858E00, 16 bytes long.
 Data: <&#248;W&#230;&#241;&#246;           > F8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B79A858C20, 16 bytes long.
 Data: <&#216;W&#230;&#241;&#246;           > D8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B79A858180, 16 bytes long.
 Data: <P &#230;&#241;&#246;           > 50 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B79A858A40, 16 bytes long.
 Data: <0 &#230;&#241;&#246;           > 30 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B79A8586D0, 16 bytes long.
 Data: <&#224; &#230;&#241;&#246;           > E0 02 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B79A858DB0, 16 bytes long.
 Data: <  &#230;&#241;&#246;           > 10 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B79A858D60, 16 bytes long.
 Data: <p &#230;&#241;&#246;           > 70 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B79A8584A0, 16 bytes long.
 Data: < &#192;&#228;&#241;&#246;           > 18 C0 E4 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra