Task 38610340

Name p38_A19_A31_r0_2-QUICO_ATM_OpenFF_p38-2-6-RND0913_1
Workunit 31563255
Created 15 Apr 2026, 8:57:14 UTC
Sent 15 Apr 2026, 8:57:18 UTC
Report deadline 20 Apr 2026, 8:57:18 UTC
Received 15 Apr 2026, 15:25:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624241
Run time 4 hours 32 min 30 sec
CPU time 4 hours 28 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,321.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.64 MB
Peak swap size 8.35 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:44:53 (2872): wrapper (7.9.26016): starting
12:44:53 (2872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
12:44:54 (2872): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:44:54 (2872): 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
17:16:49 (2872): C:/Windows/system32/cmd.exe exited; CPU time 16133.671875
17:16:49 (2872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 176006127 bytes.
Dumping objects ->
{3835225} normal block at 0x00000258316D6170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x00000258316D5D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x00000258316D6330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x00000258316D5ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000258316D6480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000025833388690, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000002583172EF70, 141 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) : {3835136} normal block at 0x00000258316D03D0, 8 bytes long.
 Data: <   3X   > 00 00 03 33 58 02 00 00 
{3834539} normal block at 0x000002583172F380, 141 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 0x00000258316CFC50, 8 bytes long.
 Data: <&#240;EA3X   > F0 45 41 33 58 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000258316C0A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000258316C1A50, 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 0x00000258316D69C0, 16 bytes long.
 Data: <&#184;{m1X           > B8 7B 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000258316D6AB0, 16 bytes long.
 Data: < {m1X           > 90 7B 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000258316D1300, 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 0x00000258316D73C0, 16 bytes long.
 Data: <h{m1X           > 68 7B 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000258316D7370, 16 bytes long.
 Data: <@{m1X           > 40 7B 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000258316D7140, 16 bytes long.
 Data: < {m1X           > 18 7B 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000258316D70A0, 16 bytes long.
 Data: <&#240;zm1X           > F0 7A 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000258316BF0D0, 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 0x00000258316D7050, 16 bytes long.
 Data: <h&#240;k1X           > 68 F0 6B 31 58 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000258316D14E0, 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 0x00000258316D7000, 16 bytes long.
 Data: <@&#240;k1X           > 40 F0 6B 31 58 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000258316D6E70, 16 bytes long.
 Data: < &#240;k1X           > 18 F0 6B 31 58 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000258316D6BA0, 16 bytes long.
 Data: <&#240;&#239;k1X           > F0 EF 6B 31 58 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000258316D6FB0, 16 bytes long.
 Data: <&#200;&#239;k1X           > C8 EF 6B 31 58 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000258316D75F0, 16 bytes long.
 Data: <&#160;&#239;k1X           > A0 EF 6B 31 58 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000258316D7230, 16 bytes long.
 Data: <x&#239;k1X           > 78 EF 6B 31 58 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000258316D1180, 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 0x00000258316D6920, 16 bytes long.
 Data: <P&#239;k1X           > 50 EF 6B 31 58 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000258316BEF50, 320 bytes long.
 Data: < im1X     m1X   > 20 69 6D 31 58 02 00 00 80 11 6D 31 58 02 00 00 
{274} normal block at 0x00000258316D6B50, 16 bytes long.
 Data: <&#208;zm1X           > D0 7A 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000258316D6D80, 16 bytes long.
 Data: <&#168;zm1X           > A8 7A 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000258316D12A0, 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 0x00000258316D6D30, 16 bytes long.
 Data: < zm1X           > 80 7A 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000258316D1120, 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 0x00000258316D6B00, 16 bytes long.
 Data: <&#200;ym1X           > C8 79 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000258316D6CE0, 16 bytes long.
 Data: <&#160;ym1X           > A0 79 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000258316D70F0, 16 bytes long.
 Data: <xym1X           > 78 79 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000258316D6C40, 16 bytes long.
 Data: <Pym1X           > 50 79 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000258316D7820, 16 bytes long.
 Data: <(ym1X           > 28 79 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000258316D6E20, 16 bytes long.
 Data: < ym1X           > 00 79 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000258316D6F60, 16 bytes long.
 Data: <&#208;&#247;l1X           > D0 F7 6C 31 58 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000258316CF7D0, 40 bytes long.
 Data: <`om1X    &#134;83X   > 60 6F 6D 31 58 02 00 00 90 86 38 33 58 02 00 00 
{260} normal block at 0x00000258316D6DD0, 16 bytes long.
 Data: <&#224;xm1X           > E0 78 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000258316D6BF0, 16 bytes long.
 Data: <&#184;xm1X           > B8 78 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000258316D1480, 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 0x00000258316D74B0, 16 bytes long.
 Data: < xm1X           > 90 78 6D 31 58 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000258316D7890, 992 bytes long.
 Data: <&#176;tm1X     m1X   > B0 74 6D 31 58 02 00 00 80 14 6D 31 58 02 00 00 
{92} normal block at 0x00000258316D0F40, 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 0x00000258316CFB60, 16 bytes long.
 Data: <&#240;&#190;k1X           > F0 BE 6B 31 58 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000258316BBEF0, 40 bytes long.
 Data: <`&#251;l1X   @ m1X   > 60 FB 6C 31 58 02 00 00 40 0F 6D 31 58 02 00 00 
{69} normal block at 0x00000258316D0330, 16 bytes long.
 Data: < &#234;&#159;]&#247;           > 80 EA 9F 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000258316D01A0, 16 bytes long.
 Data: <@&#233;&#159;]&#247;           > 40 E9 9F 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000258316D0420, 16 bytes long.
 Data: <&#248;W&#156;]&#247;           > F8 57 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000258316D02E0, 16 bytes long.
 Data: <&#216;W&#156;]&#247;           > D8 57 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000258316D0380, 16 bytes long.
 Data: <P &#156;]&#247;           > 50 04 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000258316D0740, 16 bytes long.
 Data: <0 &#156;]&#247;           > 30 04 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000258316D00B0, 16 bytes long.
 Data: <&#224; &#156;]&#247;           > E0 02 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000258316CFD90, 16 bytes long.
 Data: <  &#156;]&#247;           > 10 04 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000258316CF980, 16 bytes long.
 Data: <p &#156;]&#247;           > 70 04 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000258316D04C0, 16 bytes long.
 Data: < &#192;&#154;]&#247;           > 18 C0 9A 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra