Task 38642424

Name p38_3_A10_A06_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND8477_0
Workunit 31589132
Created 6 May 2026, 15:18:42 UTC
Sent 6 May 2026, 15:18:44 UTC
Report deadline 11 May 2026, 15:18:44 UTC
Received 7 May 2026, 20:43:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639329
Run time 10 hours 7 min 25 sec
CPU time 9 hours 39 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,537.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 656.29 MB
Peak swap size 9.74 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:37:06 (20224): wrapper (7.9.26016): starting
12:37:06 (20224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A06_0.pdb
QB_A10_A06_0.xml
QB_A10_A06.inpcrd
QB_A10_A06_input.yaml
QB_A10_A06.pdb
QB_A10_A06.prmtop
QB_A10_A06_sys.xml
run.bat
run.sh
12:37:07 (20224): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:37:07 (20224): 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 'G:\Programme\BOINC\Data\slots\25\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 'G:\Programme\BOINC\Data\slots\25\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
22:43:00 (20224): C:/Windows/system32/cmd.exe exited; CPU time 34742.203125
22:43:00 (20224): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 644808641 bytes.
Dumping objects ->
{3835620} normal block at 0x000002397F0D4B80, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835609} normal block at 0x000002397F08D570, 48 bytes long.
 Data: <HOME=G:\Programm> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835598} normal block at 0x000002397F08DF80, 48 bytes long.
 Data: <TMP=G:\Programme> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 65 
{3835587} normal block at 0x000002397F08D340, 48 bytes long.
 Data: <TEMP=G:\Programm> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835576} normal block at 0x000002397E704D40, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835545} normal block at 0x000002397F0D5180, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835534} normal block at 0x000002397F0EE3C0, 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) : {3835531} normal block at 0x000002397E6FDA10, 8 bytes long.
 Data: <  &#226;~9   > 00 00 E2 7E 39 02 00 00 
{3834725} normal block at 0x000002397F0EEAA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002397E6FDB50, 8 bytes long.
 Data: <&#240;&#214;n~9   > F0 D6 6E 7E 39 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002397E6F0AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002397E6F1AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002397E705740, 16 bytes long.
 Data: < fp~9           > 18 66 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002397E705920, 16 bytes long.
 Data: <&#240;ep~9           > F0 65 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002397E7008C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002397E705650, 16 bytes long.
 Data: <&#200;ep~9           > C8 65 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002397E705C90, 16 bytes long.
 Data: <&#160;ep~9           > A0 65 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002397E706140, 16 bytes long.
 Data: <xep~9           > 78 65 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002397E705600, 16 bytes long.
 Data: <Pep~9           > 50 65 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002397E704CD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002397E706230, 16 bytes long.
 Data: <( o~9           > 28 07 6F 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002397E700C20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002397E705330, 16 bytes long.
 Data: <  o~9           > 00 07 6F 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002397E705F10, 16 bytes long.
 Data: <&#216; o~9           > D8 06 6F 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002397E705B00, 16 bytes long.
 Data: <&#176; o~9           > B0 06 6F 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002397E7060F0, 16 bytes long.
 Data: <  o~9           > 88 06 6F 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002397E705BA0, 16 bytes long.
 Data: <` o~9           > 60 06 6F 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002397E7055B0, 16 bytes long.
 Data: <8 o~9           > 38 06 6F 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002397E700CE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002397E705560, 16 bytes long.
 Data: <  o~9           > 10 06 6F 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002397E6F0610, 320 bytes long.
 Data: <`Up~9   &#224; p~9   > 60 55 70 7E 39 02 00 00 E0 0C 70 7E 39 02 00 00 
{276} normal block at 0x000002397E705510, 16 bytes long.
 Data: <0ep~9           > 30 65 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002397E705A60, 16 bytes long.
 Data: < ep~9           > 08 65 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002397E700F20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002397E7054C0, 16 bytes long.
 Data: <&#224;dp~9           > E0 64 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002397E7015E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002397E705420, 16 bytes long.
 Data: <(dp~9           > 28 64 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002397E705E20, 16 bytes long.
 Data: < dp~9           > 00 64 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002397E7061E0, 16 bytes long.
 Data: <&#216;cp~9           > D8 63 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002397E7060A0, 16 bytes long.
 Data: <&#176;cp~9           > B0 63 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002397E7053D0, 16 bytes long.
 Data: < cp~9           > 88 63 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002397E7058D0, 16 bytes long.
 Data: <`cp~9           > 60 63 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002397E706000, 16 bytes long.
 Data: < Gp~9           > 20 47 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002397E704720, 40 bytes long.
 Data: < `p~9    Q  9   > 00 60 70 7E 39 02 00 00 80 51 0D 7F 39 02 00 00 
{262} normal block at 0x000002397E7059C0, 16 bytes long.
 Data: <@cp~9           > 40 63 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002397E705FB0, 16 bytes long.
 Data: < cp~9           > 18 63 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002397E701400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002397E705380, 16 bytes long.
 Data: <&#240;bp~9           > F0 62 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002397E7062F0, 992 bytes long.
 Data: < Sp~9     p~9   > 80 53 70 7E 39 02 00 00 00 14 70 7E 39 02 00 00 
{94} normal block at 0x000002397E701040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002397E6FD100, 16 bytes long.
 Data: <&#176;Mp~9           > B0 4D 70 7E 39 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002397E704DB0, 40 bytes long.
 Data: < &#209;o~9   @ p~9   > 00 D1 6F 7E 39 02 00 00 40 10 70 7E 39 02 00 00 
{71} normal block at 0x000002397E6FD600, 16 bytes long.
 Data: < &#234;&#179;a&#246;           > 80 EA B3 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002397E6FD0B0, 16 bytes long.
 Data: <@&#233;&#179;a&#246;           > 40 E9 B3 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002397E6FD420, 16 bytes long.
 Data: <&#248;W&#176;a&#246;           > F8 57 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002397E6FD9C0, 16 bytes long.
 Data: <&#216;W&#176;a&#246;           > D8 57 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002397E6FD740, 16 bytes long.
 Data: <P &#176;a&#246;           > 50 04 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002397E6FD330, 16 bytes long.
 Data: <0 &#176;a&#246;           > 30 04 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002397E6FDB00, 16 bytes long.
 Data: <&#224; &#176;a&#246;           > E0 02 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002397E6FD7E0, 16 bytes long.
 Data: <  &#176;a&#246;           > 10 04 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002397E6FDDD0, 16 bytes long.
 Data: <p &#176;a&#246;           > 70 04 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002397E6FD6F0, 16 bytes long.
 Data: < &#192;&#174;a&#246;           > 18 C0 AE 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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