Task 38610964

Name p38_A13_A31_r0_2-QUICO_ATM_OpenFF_p38-4-6-RND5847_1
Workunit 31563756
Created 15 Apr 2026, 14:38:44 UTC
Sent 15 Apr 2026, 14:38:53 UTC
Report deadline 20 Apr 2026, 14:38:53 UTC
Received 15 Apr 2026, 21:09:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643666
Run time 3 hours 37 min 26 sec
CPU time 2 hours 57 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,248.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.88 MB
Peak swap size 12.97 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:32:38 (23536): wrapper (7.9.26016): starting
19:32:38 (23536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
19:32:39 (23536): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:32:39 (23536): 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 'D:\BOINC\slots\12\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 'D:\BOINC\slots\12\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
23:09:17 (23536): C:/Windows/system32/cmd.exe exited; CPU time 10649.781250
23:09:17 (23536): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 181211463 bytes.
Dumping objects ->
{3835573} normal block at 0x0000028F4EFC4A50, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835562} normal block at 0x0000028F50D91730, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835551} normal block at 0x0000028F50D91C10, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835540} normal block at 0x0000028F50D91D30, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835529} normal block at 0x0000028F50D91E50, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835498} normal block at 0x0000028F4EFC49E0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835487} normal block at 0x0000028F4EFBC110, 200 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) : {3835484} normal block at 0x0000028F4EFBF9C0, 8 bytes long.
 Data: <  <O    > 00 00 3C 4F 8F 02 00 00 
{3834707} normal block at 0x0000028F4EFBBCD0, 200 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 0x0000028F4EFBF790, 8 bytes long.
 Data: <&#176;&#206;&#250;N    > B0 CE FA 4E 8F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000028F4EFB2180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028F4EFB0B10, 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 0x0000028F4EFC57F0, 16 bytes long.
 Data: < g&#252;N            > 18 67 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028F4EFC5C50, 16 bytes long.
 Data: <&#240;f&#252;N            > F0 66 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028F4EFC0900, 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 0x0000028F4EFC57A0, 16 bytes long.
 Data: <&#200;f&#252;N            > C8 66 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028F4EFC6330, 16 bytes long.
 Data: <&#160;f&#252;N            > A0 66 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028F4EFC5750, 16 bytes long.
 Data: <xf&#252;N            > 78 66 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028F4EFC6290, 16 bytes long.
 Data: <Pf&#252;N            > 50 66 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028F4EFC4D60, 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 0x0000028F4EFC5700, 16 bytes long.
 Data: <&#232;&#241;&#250;N            > E8 F1 FA 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028F4EFC05A0, 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 0x0000028F4EFC6060, 16 bytes long.
 Data: <&#192;&#241;&#250;N            > C0 F1 FA 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028F4EFC56B0, 16 bytes long.
 Data: < &#241;&#250;N            > 98 F1 FA 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028F4EFC5BB0, 16 bytes long.
 Data: <p&#241;&#250;N            > 70 F1 FA 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028F4EFC5E30, 16 bytes long.
 Data: <H&#241;&#250;N            > 48 F1 FA 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028F4EFC5660, 16 bytes long.
 Data: < &#241;&#250;N            > 20 F1 FA 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028F4EFC5FC0, 16 bytes long.
 Data: <&#248;&#240;&#250;N            > F8 F0 FA 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028F4EFC07E0, 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 0x0000028F4EFC5570, 16 bytes long.
 Data: <&#208;&#240;&#250;N            > D0 F0 FA 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028F4EFAF0D0, 320 bytes long.
 Data: <pU&#252;N    &#224; &#252;N    > 70 55 FC 4E 8F 02 00 00 E0 07 FC 4E 8F 02 00 00 
{274} normal block at 0x0000028F4EFC5F20, 16 bytes long.
 Data: <0f&#252;N            > 30 66 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028F4EFC5B10, 16 bytes long.
 Data: < f&#252;N            > 08 66 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028F4EFC0AE0, 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 0x0000028F4EFC5B60, 16 bytes long.
 Data: <&#224;e&#252;N            > E0 65 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028F4EFC0C60, 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 0x0000028F4EFC5AC0, 16 bytes long.
 Data: <(e&#252;N            > 28 65 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028F4EFC5C00, 16 bytes long.
 Data: < e&#252;N            > 00 65 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028F4EFC5610, 16 bytes long.
 Data: <&#216;d&#252;N            > D8 64 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028F4EFC62E0, 16 bytes long.
 Data: <&#176;d&#252;N            > B0 64 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028F4EFC5DE0, 16 bytes long.
 Data: < d&#252;N            > 88 64 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028F4EFC5A70, 16 bytes long.
 Data: <`d&#252;N            > 60 64 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028F4EFC5480, 16 bytes long.
 Data: < O&#252;N            > 20 4F FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028F4EFC4F20, 40 bytes long.
 Data: < T&#252;N    &#224;I&#252;N    > 80 54 FC 4E 8F 02 00 00 E0 49 FC 4E 8F 02 00 00 
{260} normal block at 0x0000028F4EFC5840, 16 bytes long.
 Data: <@d&#252;N            > 40 64 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028F4EFC6100, 16 bytes long.
 Data: < d&#252;N            > 18 64 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028F4EFC1320, 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 0x0000028F4EFC5930, 16 bytes long.
 Data: <&#240;c&#252;N            > F0 63 FC 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028F4EFC63F0, 992 bytes long.
 Data: <0Y&#252;N      &#252;N    > 30 59 FC 4E 8F 02 00 00 20 13 FC 4E 8F 02 00 00 
{92} normal block at 0x0000028F4EFC0600, 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 0x0000028F4EFC0280, 16 bytes long.
 Data: <&#176; &#251;N            > B0 02 FB 4E 8F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000028F4EFB02B0, 40 bytes long.
 Data: <  &#252;N      &#252;N    > 80 02 FC 4E 8F 02 00 00 00 06 FC 4E 8F 02 00 00 
{69} normal block at 0x0000028F4EFBF970, 16 bytes long.
 Data: < &#234;&#251;4&#246;           > 80 EA FB 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028F4EFBF4C0, 16 bytes long.
 Data: <@&#233;&#251;4&#246;           > 40 E9 FB 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028F4EFBF6F0, 16 bytes long.
 Data: <&#248;W&#248;4&#246;           > F8 57 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028F4EFBF920, 16 bytes long.
 Data: <&#216;W&#248;4&#246;           > D8 57 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028F4EFBFA60, 16 bytes long.
 Data: <P &#248;4&#246;           > 50 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028F4EFBFF60, 16 bytes long.
 Data: <0 &#248;4&#246;           > 30 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028F4EFBF8D0, 16 bytes long.
 Data: <&#224; &#248;4&#246;           > E0 02 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028F4EFBFBF0, 16 bytes long.
 Data: <  &#248;4&#246;           > 10 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028F4EFBF470, 16 bytes long.
 Data: <p &#248;4&#246;           > 70 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028F4EFBFB00, 16 bytes long.
 Data: < &#192;&#246;4&#246;           > 18 C0 F6 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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