Task 38636011

Name MCL1_RE_A23_A40_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-4-6-RND7214_0
Workunit 31584337
Created 28 Apr 2026, 21:50:56 UTC
Sent 28 Apr 2026, 21:51:00 UTC
Report deadline 3 May 2026, 21:51:00 UTC
Received 29 Apr 2026, 18:31:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 3 hours 44 min 12 sec
CPU time 3 hours 26 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 538.00 MB
Peak swap size 12.74 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:45:08 (14396): wrapper (7.9.26016): starting
16:45:08 (14396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A40_0.pdb
QB_A23_A40_0.xml
QB_A23_A40.inpcrd
QB_A23_A40_input.yaml
QB_A23_A40.pdb
QB_A23_A40.prmtop
QB_A23_A40_sys.xml
run.bat
run.sh
16:45:09 (14396): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:45:09 (14396): 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:\Boinc\005\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:\Boinc\005\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
20:30:53 (14396): C:/Windows/system32/cmd.exe exited; CPU time 12392.859375
20:30:53 (14396): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 415227951 bytes.
Dumping objects ->
{3835542} normal block at 0x0000023E6CA34A10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x0000023E6E7D1E90, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835520} normal block at 0x0000023E6E7D1830, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835509} normal block at 0x0000023E6E7D2070, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835498} normal block at 0x0000023E6E7D1DD0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835467} normal block at 0x0000023E6CA34850, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835456} normal block at 0x0000023E6CA8BB60, 140 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) : {3835453} normal block at 0x0000023E6CA2CFD0, 8 bytes long.
 Data: <  &#239;l>   > 00 00 EF 6C 3E 02 00 00 
{3834677} normal block at 0x0000023E6CA8C040, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000023E6CA2D700, 8 bytes long.
 Data: < &#214;&#161;l>   > 20 D6 A1 6C 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000023E6CA20790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023E6CA217A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000023E6CA35B80, 16 bytes long.
 Data: <&#248;e&#163;l>           > F8 65 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E6CA35400, 16 bytes long.
 Data: <&#208;e&#163;l>           > D0 65 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023E6CA307C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000023E6CA354A0, 16 bytes long.
 Data: <&#168;e&#163;l>           > A8 65 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023E6CA35D60, 16 bytes long.
 Data: < e&#163;l>           > 80 65 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023E6CA35DB0, 16 bytes long.
 Data: <Xe&#163;l>           > 58 65 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023E6CA35E50, 16 bytes long.
 Data: <0e&#163;l>           > 30 65 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023E6CA349A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000023E6CA35310, 16 bytes long.
 Data: <X &#162;l>           > 58 06 A2 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E6CA30880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000023E6CA360D0, 16 bytes long.
 Data: <0 &#162;l>           > 30 06 A2 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023E6CA35AE0, 16 bytes long.
 Data: <  &#162;l>           > 08 06 A2 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E6CA356D0, 16 bytes long.
 Data: <&#224; &#162;l>           > E0 05 A2 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023E6CA36120, 16 bytes long.
 Data: <&#184; &#162;l>           > B8 05 A2 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023E6CA35C20, 16 bytes long.
 Data: <  &#162;l>           > 90 05 A2 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023E6CA35540, 16 bytes long.
 Data: <h &#162;l>           > 68 05 A2 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023E6CA315A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000023E6CA358B0, 16 bytes long.
 Data: <@ &#162;l>           > 40 05 A2 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023E6CA20540, 320 bytes long.
 Data: <&#176;X&#163;l>   &#160; &#163;l>   > B0 58 A3 6C 3E 02 00 00 A0 15 A3 6C 3E 02 00 00 
{270} normal block at 0x0000023E6CA36170, 16 bytes long.
 Data: < e&#163;l>           > 10 65 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023E6CA354F0, 16 bytes long.
 Data: <&#232;d&#163;l>           > E8 64 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023E6CA31240, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000023E6CA36260, 16 bytes long.
 Data: <&#192;d&#163;l>           > C0 64 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E6CA30700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000023E6CA35A40, 16 bytes long.
 Data: < d&#163;l>           > 08 64 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023E6CA36210, 16 bytes long.
 Data: <&#224;c&#163;l>           > E0 63 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023E6CA361C0, 16 bytes long.
 Data: <&#184;c&#163;l>           > B8 63 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023E6CA353B0, 16 bytes long.
 Data: < c&#163;l>           > 90 63 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023E6CA35C70, 16 bytes long.
 Data: <hc&#163;l>           > 68 63 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023E6CA35CC0, 16 bytes long.
 Data: <@c&#163;l>           > 40 63 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023E6CA35810, 16 bytes long.
 Data: < G&#163;l>           > 00 47 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023E6CA34700, 40 bytes long.
 Data: < X&#163;l>   PH&#163;l>   > 10 58 A3 6C 3E 02 00 00 50 48 A3 6C 3E 02 00 00 
{256} normal block at 0x0000023E6CA35360, 16 bytes long.
 Data: < c&#163;l>           > 20 63 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023E6CA36030, 16 bytes long.
 Data: <&#248;b&#163;l>           > F8 62 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023E6CA30760, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000023E6CA35A90, 16 bytes long.
 Data: <&#208;b&#163;l>           > D0 62 A3 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000023E6CA362D0, 992 bytes long.
 Data: < Z&#163;l>   ` &#163;l>   > 90 5A A3 6C 3E 02 00 00 60 07 A3 6C 3E 02 00 00 
{88} normal block at 0x0000023E6CA313C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000023E6CA2DD40, 16 bytes long.
 Data: < &#197;&#161;l>           > 20 C5 A1 6C 3E 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000023E6CA1C520, 40 bytes long.
 Data: <@&#221;&#162;l>   &#192; &#163;l>   > 40 DD A2 6C 3E 02 00 00 C0 13 A3 6C 3E 02 00 00 
{65} normal block at 0x0000023E6CA2D930, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023E6CA2D5C0, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023E6CA2CF80, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023E6CA2D6B0, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023E6CA2D110, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023E6CA2D480, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023E6CA2DB10, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023E6CA2D8E0, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023E6CA2D980, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023E6CA2D890, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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