Task 38608401

Name MCL1_A15_A13_r0_5-QUICO_ATM_OpenFF_MCL1-2-6-RND6152_1
Workunit 31561448
Created 14 Apr 2026, 15:56:51 UTC
Sent 14 Apr 2026, 15:56:53 UTC
Report deadline 19 Apr 2026, 15:56:53 UTC
Received 15 Apr 2026, 1:07:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 1 hours 52 min 57 sec
CPU time 1 hours 52 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,098.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.29 MB
Peak swap size 6.60 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:16:12 (20404): wrapper (7.9.26016): starting
01:16:12 (20404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
01:16:13 (20404): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:16:13 (20404): 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\2\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\2\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
03:07:26 (20404): C:/Windows/system32/cmd.exe exited; CPU time 6777.375000
03:07:26 (20404): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 109332555 bytes.
Dumping objects ->
{3835275} normal block at 0x000001FA80539E70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001FA805399A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001FA80514F20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000001FA80515620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001FA805155B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000001FA82289550, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001FA8229E9D0, 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) : {3835186} normal block at 0x000001FA8050DD30, 8 bytes long.
 Data: <  &#180; &#250;   > 00 00 B4 80 FA 01 00 00 
{3834568} normal block at 0x000001FA8229F0B0, 102 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 0x000001FA8050D8D0, 8 bytes long.
 Data: < &#217;O &#250;   > 10 D9 4F 80 FA 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FA80500D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FA805028A0, 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 0x000001FA80515C70, 16 bytes long.
 Data: < nQ &#250;           > 18 6E 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FA805161C0, 16 bytes long.
 Data: <&#240;mQ &#250;           > F0 6D 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FA80511C10, 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 0x000001FA80515C20, 16 bytes long.
 Data: <&#200;mQ &#250;           > C8 6D 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FA80515B80, 16 bytes long.
 Data: <&#160;mQ &#250;           > A0 6D 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FA80516A80, 16 bytes long.
 Data: <xmQ &#250;           > 78 6D 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FA805168A0, 16 bytes long.
 Data: <PmQ &#250;           > 50 6D 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FA80515310, 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 0x000001FA805160D0, 16 bytes long.
 Data: <  Q &#250;           > 88 0E 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FA80511190, 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 0x000001FA80515BD0, 16 bytes long.
 Data: <` Q &#250;           > 60 0E 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FA80516850, 16 bytes long.
 Data: <8 Q &#250;           > 38 0E 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FA80516670, 16 bytes long.
 Data: <  Q &#250;           > 10 0E 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FA805167B0, 16 bytes long.
 Data: <&#232; Q &#250;           > E8 0D 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FA805165D0, 16 bytes long.
 Data: <&#192; Q &#250;           > C0 0D 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FA80516530, 16 bytes long.
 Data: <  Q &#250;           > 98 0D 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FA80511430, 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 0x000001FA80516080, 16 bytes long.
 Data: <p Q &#250;           > 70 0D 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FA80510D70, 320 bytes long.
 Data: < `Q &#250;   0 Q &#250;   > 80 60 51 80 FA 01 00 00 30 14 51 80 FA 01 00 00 
{275} normal block at 0x000001FA805169E0, 16 bytes long.
 Data: <0mQ &#250;           > 30 6D 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FA80516760, 16 bytes long.
 Data: < mQ &#250;           > 08 6D 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FA80511A90, 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 0x000001FA80516580, 16 bytes long.
 Data: <&#224;lQ &#250;           > E0 6C 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FA80511670, 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 0x000001FA80516940, 16 bytes long.
 Data: <(lQ &#250;           > 28 6C 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FA80515EF0, 16 bytes long.
 Data: < lQ &#250;           > 00 6C 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FA80516710, 16 bytes long.
 Data: <&#216;kQ &#250;           > D8 6B 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FA80516620, 16 bytes long.
 Data: <&#176;kQ &#250;           > B0 6B 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FA80516A30, 16 bytes long.
 Data: < kQ &#250;           > 88 6B 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FA80516990, 16 bytes long.
 Data: <`kQ &#250;           > 60 6B 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FA80515F90, 16 bytes long.
 Data: < SQ &#250;           > 80 53 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FA80515380, 40 bytes long.
 Data: < _Q &#250;   P&#149;(&#130;&#250;   > 90 5F 51 80 FA 01 00 00 50 95 28 82 FA 01 00 00 
{261} normal block at 0x000001FA80515EA0, 16 bytes long.
 Data: <@kQ &#250;           > 40 6B 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FA80515E50, 16 bytes long.
 Data: < kQ &#250;           > 18 6B 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FA80511070, 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 0x000001FA80516800, 16 bytes long.
 Data: <&#240;jQ &#250;           > F0 6A 51 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FA80516AF0, 992 bytes long.
 Data: < hQ &#250;   p Q &#250;   > 00 68 51 80 FA 01 00 00 70 10 51 80 FA 01 00 00 
{93} normal block at 0x000001FA805119D0, 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 0x000001FA8050D420, 16 bytes long.
 Data: < &#200;O &#250;           > 80 C8 4F 80 FA 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FA804FC880, 40 bytes long.
 Data: < &#212;P &#250;   &#208; Q &#250;   > 20 D4 50 80 FA 01 00 00 D0 19 51 80 FA 01 00 00 
{70} normal block at 0x000001FA8050E050, 16 bytes long.
 Data: < &#234;l&#175;&#247;           > 80 EA 6C AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FA8050E140, 16 bytes long.
 Data: <@&#233;l&#175;&#247;           > 40 E9 6C AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FA8050E000, 16 bytes long.
 Data: <&#248;Wi&#175;&#247;           > F8 57 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FA8050DBF0, 16 bytes long.
 Data: <&#216;Wi&#175;&#247;           > D8 57 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FA8050D6F0, 16 bytes long.
 Data: <P i&#175;&#247;           > 50 04 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FA8050DE70, 16 bytes long.
 Data: <0 i&#175;&#247;           > 30 04 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FA8050E230, 16 bytes long.
 Data: <&#224; i&#175;&#247;           > E0 02 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FA8050DF60, 16 bytes long.
 Data: <  i&#175;&#247;           > 10 04 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FA8050DBA0, 16 bytes long.
 Data: <p i&#175;&#247;           > 70 04 69 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FA8050D3D0, 16 bytes long.
 Data: < &#192;g&#175;&#247;           > 18 C0 67 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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