Task 38636777

Name p38_3_A16_A02_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND3710_0
Workunit 31584958
Created 29 Apr 2026, 10:12:31 UTC
Sent 29 Apr 2026, 10:12:40 UTC
Report deadline 4 May 2026, 10:12:40 UTC
Received 30 Apr 2026, 9:10:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 4 hours 24 min 46 sec
CPU time 4 hours 24 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.40 MB
Peak swap size 10.00 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:47:55 (12544): wrapper (7.9.26016): starting
06:47:55 (12544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
run.bat
run.sh
06:47:57 (12544): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:47:57 (12544): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
11:08:10 (12544): C:/Windows/system32/cmd.exe exited; CPU time 15886.015625
11:08:10 (12544): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 273999381 bytes.
Dumping objects ->
{3835650} normal block at 0x000002147E02AB80, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835639} normal block at 0x000002147E02B590, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835628} normal block at 0x000002147C265200, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835617} normal block at 0x000002147C265190, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835606} normal block at 0x000002147C2655F0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835575} normal block at 0x000002147E01C230, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835564} normal block at 0x000002147E029F10, 195 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) : {3835561} normal block at 0x000002147C25B2B0, 8 bytes long.
 Data: <  o|    > 00 00 6F 7C 14 02 00 00 
{3834735} normal block at 0x000002147E02A210, 195 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 0x000002147C25B710, 8 bytes long.
 Data: <&#224;Q ~    > E0 51 07 7E 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002147C251830, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002147C251D90, 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 0x000002147C266620, 16 bytes long.
 Data: <&#168;o&|            > A8 6F 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002147C265EA0, 16 bytes long.
 Data: < o&|            > 80 6F 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002147C2604D0, 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 0x000002147C265E50, 16 bytes long.
 Data: <Xo&|            > 58 6F 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002147C2665D0, 16 bytes long.
 Data: <0o&|            > 30 6F 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002147C265D10, 16 bytes long.
 Data: < o&|            > 08 6F 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002147C266580, 16 bytes long.
 Data: <&#224;n&|            > E0 6E 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002147C265660, 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 0x000002147C265E00, 16 bytes long.
 Data: < &#242;$|            > 98 F2 24 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002147C260530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002147C266300, 16 bytes long.
 Data: <p&#242;$|            > 70 F2 24 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002147C2663A0, 16 bytes long.
 Data: <H&#242;$|            > 48 F2 24 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002147C265DB0, 16 bytes long.
 Data: < &#242;$|            > 20 F2 24 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002147C265CC0, 16 bytes long.
 Data: <&#248;&#241;$|            > F8 F1 24 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002147C2668F0, 16 bytes long.
 Data: <&#208;&#241;$|            > D0 F1 24 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002147C266850, 16 bytes long.
 Data: <&#168;&#241;$|            > A8 F1 24 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002147C25FC90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002147C2662B0, 16 bytes long.
 Data: < &#241;$|            > 80 F1 24 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002147C24F180, 320 bytes long.
 Data: <&#176;b&|     &#252;%|    > B0 62 26 7C 14 02 00 00 90 FC 25 7C 14 02 00 00 
{274} normal block at 0x000002147C266A30, 16 bytes long.
 Data: <&#192;n&|            > C0 6E 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002147C266800, 16 bytes long.
 Data: < n&|            > 98 6E 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002147C25FBD0, 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 0x000002147C266080, 16 bytes long.
 Data: <pn&|            > 70 6E 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002147C25FB70, 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 0x000002147C266530, 16 bytes long.
 Data: <&#184;m&|            > B8 6D 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002147C2664E0, 16 bytes long.
 Data: < m&|            > 90 6D 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002147C265FE0, 16 bytes long.
 Data: <hm&|            > 68 6D 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002147C266940, 16 bytes long.
 Data: <@m&|            > 40 6D 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002147C266260, 16 bytes long.
 Data: < m&|            > 18 6D 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002147C2667B0, 16 bytes long.
 Data: <&#240;l&|            > F0 6C 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002147C266BC0, 16 bytes long.
 Data: <0T&|            > 30 54 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002147C265430, 40 bytes long.
 Data: <&#192;k&|    0&#194; ~    > C0 6B 26 7C 14 02 00 00 30 C2 01 7E 14 02 00 00 
{260} normal block at 0x000002147C2661C0, 16 bytes long.
 Data: <&#208;l&|            > D0 6C 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002147C266170, 16 bytes long.
 Data: <&#168;l&|            > A8 6C 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002147C25FB10, 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 0x000002147C2660D0, 16 bytes long.
 Data: < l&|            > 80 6C 26 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002147C266C80, 992 bytes long.
 Data: <&#208;`&|     &#251;%|    > D0 60 26 7C 14 02 00 00 10 FB 25 7C 14 02 00 00 
{92} normal block at 0x000002147C25FDB0, 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 0x000002147C25B3A0, 16 bytes long.
 Data: <&#240; %|            > F0 01 25 7C 14 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002147C2501F0, 40 bytes long.
 Data: <&#160;&#179;%|    &#176;&#253;%|    > A0 B3 25 7C 14 02 00 00 B0 FD 25 7C 14 02 00 00 
{69} normal block at 0x000002147C25B670, 16 bytes long.
 Data: < &#234;q&#222;&#246;           > 80 EA 71 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002147C25AEA0, 16 bytes long.
 Data: <@&#233;q&#222;&#246;           > 40 E9 71 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002147C25AE50, 16 bytes long.
 Data: <&#248;Wn&#222;&#246;           > F8 57 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002147C25AAE0, 16 bytes long.
 Data: <&#216;Wn&#222;&#246;           > D8 57 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002147C25B030, 16 bytes long.
 Data: <P n&#222;&#246;           > 50 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002147C25B580, 16 bytes long.
 Data: <0 n&#222;&#246;           > 30 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002147C25B210, 16 bytes long.
 Data: <&#224; n&#222;&#246;           > E0 02 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002147C25ACC0, 16 bytes long.
 Data: <  n&#222;&#246;           > 10 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002147C25AFE0, 16 bytes long.
 Data: <p n&#222;&#246;           > 70 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002147C25AA40, 16 bytes long.
 Data: < &#192;l&#222;&#246;           > 18 C0 6C DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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