Task 38639569

Name p38_3_A32_A23_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND3272_1
Workunit 31586988
Created 30 Apr 2026, 21:34:43 UTC
Sent 30 Apr 2026, 21:34:52 UTC
Report deadline 5 May 2026, 21:34:52 UTC
Received 1 May 2026, 5:43:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 40 min 47 sec
CPU time 2 hours 40 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.86 MB
Peak swap size 7.00 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:04:20 (24780): wrapper (7.9.26016): starting
05:04:20 (24780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
05:04:21 (24780): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:04:21 (24780): 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\3\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\3\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
07:43:17 (24780): C:/Windows/system32/cmd.exe exited; CPU time 9647.484375
07:43:17 (24780): 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: 158165051 bytes.
Dumping objects ->
{3835229} normal block at 0x000002698CA98CF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000002698CA99070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000002698CA98F90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x000002698CA99380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000002698CA989E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x000002698E7FB170, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x000002698CACDA10, 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) : {3835140} normal block at 0x000002698CA6D370, 8 bytes long.
 Data: <  &#235;&#140;i   > 00 00 EB 8C 69 02 00 00 
{3834543} normal block at 0x000002698CACD940, 141 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 0x000002698CA6D190, 8 bytes long.
 Data: < &#235;&#180;&#140;i   > 20 EB B4 8C 69 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002698CA60930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002698CA621C0, 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 0x000002698CA76350, 16 bytes long.
 Data: <8g&#167;&#140;i           > 38 67 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002698CA75C20, 16 bytes long.
 Data: < g&#167;&#140;i           > 10 67 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002698CA70920, 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 0x000002698CA75B80, 16 bytes long.
 Data: <&#232;f&#167;&#140;i           > E8 66 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002698CA75950, 16 bytes long.
 Data: <&#192;f&#167;&#140;i           > C0 66 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002698CA75B30, 16 bytes long.
 Data: < f&#167;&#140;i           > 98 66 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002698CA75F90, 16 bytes long.
 Data: <pf&#167;&#140;i           > 70 66 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002698CA73CD0, 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 0x000002698CA75A90, 16 bytes long.
 Data: <x&#252;&#165;&#140;i           > 78 FC A5 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002698CA71400, 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 0x000002698CA75D10, 16 bytes long.
 Data: <P&#252;&#165;&#140;i           > 50 FC A5 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002698CA76170, 16 bytes long.
 Data: <(&#252;&#165;&#140;i           > 28 FC A5 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002698CA75E50, 16 bytes long.
 Data: < &#252;&#165;&#140;i           > 00 FC A5 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002698CA758B0, 16 bytes long.
 Data: <&#216;&#251;&#165;&#140;i           > D8 FB A5 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002698CA75860, 16 bytes long.
 Data: <&#176;&#251;&#165;&#140;i           > B0 FB A5 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002698CA75630, 16 bytes long.
 Data: < &#251;&#165;&#140;i           > 88 FB A5 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002698CA713A0, 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 0x000002698CA757C0, 16 bytes long.
 Data: <`&#251;&#165;&#140;i           > 60 FB A5 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002698CA5FB60, 320 bytes long.
 Data: <&#192;W&#167;&#140;i   &#160; &#167;&#140;i   > C0 57 A7 8C 69 02 00 00 A0 13 A7 8C 69 02 00 00 
{276} normal block at 0x000002698CA75AE0, 16 bytes long.
 Data: <Pf&#167;&#140;i           > 50 66 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002698CA761C0, 16 bytes long.
 Data: <(f&#167;&#140;i           > 28 66 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002698CA70F80, 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 0x000002698CA75450, 16 bytes long.
 Data: < f&#167;&#140;i           > 00 66 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002698CA71520, 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 0x000002698CA75810, 16 bytes long.
 Data: <He&#167;&#140;i           > 48 65 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002698CA75770, 16 bytes long.
 Data: < e&#167;&#140;i           > 20 65 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002698CA759A0, 16 bytes long.
 Data: <&#248;d&#167;&#140;i           > F8 64 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002698CA75DB0, 16 bytes long.
 Data: <&#208;d&#167;&#140;i           > D0 64 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002698CA755E0, 16 bytes long.
 Data: <&#168;d&#167;&#140;i           > A8 64 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002698CA75590, 16 bytes long.
 Data: < d&#167;&#140;i           > 80 64 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002698CA76300, 16 bytes long.
 Data: <@=&#167;&#140;i           > 40 3D A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002698CA73D40, 40 bytes long.
 Data: < c&#167;&#140;i   p&#177; &#142;i   > 00 63 A7 8C 69 02 00 00 70 B1 7F 8E 69 02 00 00 
{262} normal block at 0x000002698CA756D0, 16 bytes long.
 Data: <`d&#167;&#140;i           > 60 64 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002698CA75720, 16 bytes long.
 Data: <8d&#167;&#140;i           > 38 64 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002698CA70F20, 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 0x000002698CA75A40, 16 bytes long.
 Data: < d&#167;&#140;i           > 10 64 A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002698CA76410, 992 bytes long.
 Data: <@Z&#167;&#140;i     &#167;&#140;i   > 40 5A A7 8C 69 02 00 00 20 0F A7 8C 69 02 00 00 
{94} normal block at 0x000002698CA71760, 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 0x000002698CA6D780, 16 bytes long.
 Data: <&#176;=&#167;&#140;i           > B0 3D A7 8C 69 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002698CA73DB0, 40 bytes long.
 Data: < &#215;&#166;&#140;i   ` &#167;&#140;i   > 80 D7 A6 8C 69 02 00 00 60 17 A7 8C 69 02 00 00 
{71} normal block at 0x000002698CA6D140, 16 bytes long.
 Data: < &#234;&#182;G&#246;           > 80 EA B6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002698CA6D460, 16 bytes long.
 Data: <@&#233;&#182;G&#246;           > 40 E9 B6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002698CA6D5A0, 16 bytes long.
 Data: <&#248;W&#179;G&#246;           > F8 57 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002698CA6D870, 16 bytes long.
 Data: <&#216;W&#179;G&#246;           > D8 57 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002698CA6DC80, 16 bytes long.
 Data: <P &#179;G&#246;           > 50 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002698CA6D9B0, 16 bytes long.
 Data: <0 &#179;G&#246;           > 30 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002698CA6DFA0, 16 bytes long.
 Data: <&#224; &#179;G&#246;           > E0 02 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002698CA6DE60, 16 bytes long.
 Data: <  &#179;G&#246;           > 10 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002698CA6DD70, 16 bytes long.
 Data: <p &#179;G&#246;           > 70 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002698CA6D0F0, 16 bytes long.
 Data: < &#192;&#177;G&#246;           > 18 C0 B1 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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