Task 38609601

Name MCL1_A14_A29_r0_5-QUICO_ATM_OpenFF_MCL1-0-6-RND1953_1
Workunit 31560232
Created 15 Apr 2026, 1:08:04 UTC
Sent 15 Apr 2026, 1:08:26 UTC
Report deadline 20 Apr 2026, 1:08:26 UTC
Received 15 Apr 2026, 6:17:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651883
Run time 5 hours 8 min 35 sec
CPU time 5 hours 10 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,907.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 518.94 MB
Peak swap size 18.74 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:09:24 (1616): wrapper (7.9.26016): starting
03:09:24 (1616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A29_0.pdb
QB_A14_A29_0.xml
QB_A14_A29.inpcrd
QB_A14_A29_input.yaml
QB_A14_A29.pdb
QB_A14_A29.prmtop
QB_A14_A29_sys.xml
run.bat
run.sh
03:09:25 (1616): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:09:25 (1616): 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\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 'C:\ProgramData\BOINC\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
08:16:17 (1616): C:/Windows/system32/cmd.exe exited; CPU time 18605.484375
08:16:17 (1616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 5477823 bytes.
Dumping objects ->
{3835202} normal block at 0x000000000054C9F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x00000000004F4AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000000004F4A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x00000000004F4A10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x00000000004F49A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x000000000268A080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835114} normal block at 0x00000000004EDC80, 8 bytes long.
 Data: <  G     > 00 00 47 00 00 00 00 00 
{3833953} normal block at 0x00000000004EDA50, 8 bytes long.
 Data: <&#160;Iq     > A0 49 71 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000000004E0850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000000004E2140, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000000004F5EC0, 16 bytes long.
 Data: <8dO             > 38 64 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000000004F5B50, 16 bytes long.
 Data: < dO             > 10 64 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000000004F0BC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000000004F5150, 16 bytes long.
 Data: <&#232;cO             > E8 63 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000004F5880, 16 bytes long.
 Data: <&#192;cO             > C0 63 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000000004F5E70, 16 bytes long.
 Data: < cO             > 98 63 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000004F5330, 16 bytes long.
 Data: <pcO             > 70 63 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000004F4690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000000004F5380, 16 bytes long.
 Data: <&#216; N             > D8 05 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000004F1520, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000000004F5AB0, 16 bytes long.
 Data: <&#176; N             > B0 05 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000004F52E0, 16 bytes long.
 Data: <  N             > 88 05 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000000004F59C0, 16 bytes long.
 Data: <` N             > 60 05 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000004F6000, 16 bytes long.
 Data: <8 N             > 38 05 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000004F5290, 16 bytes long.
 Data: <  N             > 10 05 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000000004F5D80, 16 bytes long.
 Data: <&#232; N             > E8 04 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000004F08C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000000004F54C0, 16 bytes long.
 Data: <&#192; N             > C0 04 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000004E04C0, 320 bytes long.
 Data: <&#192;TO     &#192; O     > C0 54 4F 00 00 00 00 00 C0 08 4F 00 00 00 00 00 
{272} normal block at 0x00000000004F5E20, 16 bytes long.
 Data: <PcO             > 50 63 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000004F5A60, 16 bytes long.
 Data: <(cO             > 28 63 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000004F11C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000000004F5C90, 16 bytes long.
 Data: < cO             > 00 63 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000004F14C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000000004F5970, 16 bytes long.
 Data: <HbO             > 48 62 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000004F5740, 16 bytes long.
 Data: < bO             > 20 62 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000004F55B0, 16 bytes long.
 Data: <&#248;aO             > F8 61 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000004F5C40, 16 bytes long.
 Data: <&#208;aO             > D0 61 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000004F5DD0, 16 bytes long.
 Data: <&#168;aO             > A8 61 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000004F51A0, 16 bytes long.
 Data: < aO             > 80 61 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000004F5BA0, 16 bytes long.
 Data: <&#176;EO             > B0 45 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000004F45B0, 40 bytes long.
 Data: <&#160;[O      &#160;h     > A0 5B 4F 00 00 00 00 00 80 A0 68 02 00 00 00 00 
{258} normal block at 0x00000000004F5240, 16 bytes long.
 Data: <`aO             > 60 61 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000004F5650, 16 bytes long.
 Data: <8aO             > 38 61 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000000004F1400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000000004F56F0, 16 bytes long.
 Data: < aO             > 10 61 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000004F6110, 992 bytes long.
 Data: <&#240;VO       O     > F0 56 4F 00 00 00 00 00 00 14 4F 00 00 00 00 00 
{90} normal block at 0x00000000004F0F20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000000004ED1E0, 16 bytes long.
 Data: <&#224;&#218;M             > E0 DA 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000000004DDAE0, 40 bytes long.
 Data: <&#224;&#209;N       O     > E0 D1 4E 00 00 00 00 00 20 0F 4F 00 00 00 00 00 
{67} normal block at 0x00000000004EDAF0, 16 bytes long.
 Data: < &#234;s9&#246;           > 80 EA 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000000004ED190, 16 bytes long.
 Data: <@&#233;s9&#246;           > 40 E9 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000000004ED5A0, 16 bytes long.
 Data: <&#248;Wp9&#246;           > F8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000000004EDB90, 16 bytes long.
 Data: <&#216;Wp9&#246;           > D8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000004ED230, 16 bytes long.
 Data: <P p9&#246;           > 50 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000004ED870, 16 bytes long.
 Data: <0 p9&#246;           > 30 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000004ECF10, 16 bytes long.
 Data: <&#224; p9&#246;           > E0 02 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000004EDD20, 16 bytes long.
 Data: <  p9&#246;           > 10 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000004ED370, 16 bytes long.
 Data: <p p9&#246;           > 70 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000004EDCD0, 16 bytes long.
 Data: < &#192;n9&#246;           > 18 C0 6E 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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