Task 38609839

Name p38_A17_A08_r0_4-QUICO_ATM_OpenFF_p38-1-6-RND2338_0
Workunit 31562833
Created 15 Apr 2026, 3:22:06 UTC
Sent 15 Apr 2026, 3:22:08 UTC
Report deadline 20 Apr 2026, 3:22:08 UTC
Received 16 Apr 2026, 19:57:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650990
Run time 1 days 16 hours 33 min 57 sec
CPU time 1 days 13 hours 48 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,719.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 665.25 MB
Peak swap size 12.76 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:27:58 (18152): wrapper (7.9.26016): starting
23:27:58 (18152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
23:28:15 (18152): Library/usr/bin/tar.exe exited; CPU time 0.937500
23:28:15 (18152): 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:\ProgramData\BOINC\slots\28\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:\ProgramData\BOINC\slots\28\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
15:57:07 (18152): C:/Windows/system32/cmd.exe exited; CPU time 136082.390625
15:57:07 (18152): 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: 2264887447 bytes.
Dumping objects ->
{3835285} normal block at 0x0000020A10770920, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000020A107708B0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x0000020A10770BC0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835252} normal block at 0x0000020A107713A0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x0000020A10771640, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835210} normal block at 0x0000020A10869C10, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x0000020A0EABF210, 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) : {3835196} normal block at 0x0000020A0EA6D350, 8 bytes long.
 Data: <        > 00 00 14 0F 0A 02 00 00 
{3834571} normal block at 0x0000020A0EAC0320, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000020A0EA6D170, 8 bytes long.
 Data: <&#208;&#166;&#135;     > D0 A6 87 10 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020A0EA61030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020A0EA62490, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000020A0EA76040, 16 bytes long.
 Data: <&#168;f&#167;             > A8 66 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020A0EA75820, 16 bytes long.
 Data: < f&#167;             > 80 66 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020A0EA6F810, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000020A0EA75460, 16 bytes long.
 Data: <Xf&#167;             > 58 66 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020A0EA76310, 16 bytes long.
 Data: <0f&#167;             > 30 66 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020A0EA75C30, 16 bytes long.
 Data: < f&#167;             > 08 66 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020A0EA75FF0, 16 bytes long.
 Data: <&#224;e&#167;             > E0 65 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020A0EA70EA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000020A0EA75FA0, 16 bytes long.
 Data: <x&#238;&#165;             > 78 EE A5 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020A0EA6F5D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000020A0EA75BE0, 16 bytes long.
 Data: <P&#238;&#165;             > 50 EE A5 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020A0EA75AA0, 16 bytes long.
 Data: <(&#238;&#165;             > 28 EE A5 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020A0EA755A0, 16 bytes long.
 Data: < &#238;&#165;             > 00 EE A5 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020A0EA75EB0, 16 bytes long.
 Data: <&#216;&#237;&#165;             > D8 ED A5 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020A0EA75E60, 16 bytes long.
 Data: <&#176;&#237;&#165;             > B0 ED A5 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020A0EA762C0, 16 bytes long.
 Data: < &#237;&#165;             > 88 ED A5 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020A0EA6F690, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000020A0EA75A00, 16 bytes long.
 Data: <`&#237;&#165;             > 60 ED A5 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020A0EA5ED60, 320 bytes long.
 Data: < Z&#167;      &#246;&#166;     > 00 5A A7 0E 0A 02 00 00 90 F6 A6 0E 0A 02 00 00 
{275} normal block at 0x0000020A0EA75690, 16 bytes long.
 Data: <&#192;e&#167;             > C0 65 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020A0EA75410, 16 bytes long.
 Data: < e&#167;             > 98 65 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020A0EA70230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000020A0EA759B0, 16 bytes long.
 Data: <pe&#167;             > 70 65 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020A0EA6F570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000020A0EA75960, 16 bytes long.
 Data: <&#184;d&#167;             > B8 64 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020A0EA75550, 16 bytes long.
 Data: < d&#167;             > 90 64 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020A0EA75640, 16 bytes long.
 Data: <hd&#167;             > 68 64 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020A0EA75D70, 16 bytes long.
 Data: <@d&#167;             > 40 64 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020A0EA75B90, 16 bytes long.
 Data: < d&#167;             > 18 64 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020A0EA75A50, 16 bytes long.
 Data: <&#240;c&#167;             > F0 63 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020A0EA76180, 16 bytes long.
 Data: <&#192; &#167;             > C0 0D A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020A0EA70DC0, 40 bytes long.
 Data: < a&#167;      &#156;&#134;     > 80 61 A7 0E 0A 02 00 00 10 9C 86 10 0A 02 00 00 
{261} normal block at 0x0000020A0EA75B40, 16 bytes long.
 Data: <&#208;c&#167;             > D0 63 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020A0EA75AF0, 16 bytes long.
 Data: <&#168;c&#167;             > A8 63 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020A0EA6FCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000020A0EA75F00, 16 bytes long.
 Data: < c&#167;             > 80 63 A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020A0EA76380, 992 bytes long.
 Data: < _&#167;     &#240;&#252;&#166;     > 00 5F A7 0E 0A 02 00 00 F0 FC A6 0E 0A 02 00 00 
{93} normal block at 0x0000020A0EA6FB70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000020A0EA6DB20, 16 bytes long.
 Data: <0 &#167;             > 30 0E A7 0E 0A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020A0EA70E30, 40 bytes long.
 Data: < &#219;&#166;     p&#251;&#166;     > 20 DB A6 0E 0A 02 00 00 70 FB A6 0E 0A 02 00 00 
{70} normal block at 0x0000020A0EA6DC10, 16 bytes long.
 Data: < &#234;&#192; &#247;           > 80 EA C0 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020A0EA6DF80, 16 bytes long.
 Data: <@&#233;&#192; &#247;           > 40 E9 C0 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020A0EA6D990, 16 bytes long.
 Data: <&#248;W&#189; &#247;           > F8 57 BD 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020A0EA6D080, 16 bytes long.
 Data: <&#216;W&#189; &#247;           > D8 57 BD 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020A0EA6DEE0, 16 bytes long.
 Data: <P &#189; &#247;           > 50 04 BD 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020A0EA6DE40, 16 bytes long.
 Data: <0 &#189; &#247;           > 30 04 BD 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020A0EA6D5D0, 16 bytes long.
 Data: <&#224; &#189; &#247;           > E0 02 BD 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020A0EA6DA80, 16 bytes long.
 Data: <  &#189; &#247;           > 10 04 BD 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020A0EA6DDF0, 16 bytes long.
 Data: <p &#189; &#247;           > 70 04 BD 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020A0EA6DF30, 16 bytes long.
 Data: < &#192;&#187; &#247;           > 18 C0 BB 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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