Task 38618992

Name MCL1_A22_A06_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND1506_0
Workunit 31570405
Created 18 Apr 2026, 17:39:57 UTC
Sent 18 Apr 2026, 17:39:58 UTC
Report deadline 23 Apr 2026, 17:39:58 UTC
Received 19 Apr 2026, 6:59:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 2 hours 50 min 39 sec
CPU time 2 hours 38 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.39 MB
Peak swap size 12.82 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:40:30 (37136): wrapper (7.9.26016): starting
05:40:30 (37136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A06_0.pdb
QB_A22_A06_0.xml
QB_A22_A06.inpcrd
QB_A22_A06_input.yaml
QB_A22_A06.pdb
QB_A22_A06.prmtop
QB_A22_A06_sys.xml
run.bat
run.sh
05:40:31 (37136): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:40:31 (37136): 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\004\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:\BOINC\004\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
08:59:05 (37136): C:/Windows/system32/cmd.exe exited; CPU time 9483.078125
08:59:05 (37136): 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: 378087923 bytes.
Dumping objects ->
{3835245} normal block at 0x0000026356E96010, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x0000026358CCF280, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x0000026358CCF340, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x0000026358CCF520, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x0000026358CCF160, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x0000026356E95DE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x0000026356EDEB30, 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) : {3835156} normal block at 0x0000026356E8D200, 8 bytes long.
 Data: <  &#229;Vc   > 00 00 E5 56 63 02 00 00 
{3834543} normal block at 0x0000026356EDF280, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x0000026356E8D0C0, 8 bytes long.
 Data: < /&#206;Xc   > 90 2F CE 58 63 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000026356E819D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026356E7FE20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000026356E94E40, 16 bytes long.
 Data: <&#216;Z&#233;Vc           > D8 5A E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026356E95020, 16 bytes long.
 Data: <&#176;Z&#233;Vc           > B0 5A E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026356E90B90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000026356E94C60, 16 bytes long.
 Data: < Z&#233;Vc           > 88 5A E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026356E94FD0, 16 bytes long.
 Data: <`Z&#233;Vc           > 60 5A E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026356E94620, 16 bytes long.
 Data: <8Z&#233;Vc           > 38 5A E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026356E94F30, 16 bytes long.
 Data: < Z&#233;Vc           > 10 5A E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026356E95D00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000026356E94C10, 16 bytes long.
 Data: <  &#232;Vc           > 98 13 E8 56 63 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026356E90650, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000026356E94850, 16 bytes long.
 Data: <p &#232;Vc           > 70 13 E8 56 63 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026356E94BC0, 16 bytes long.
 Data: <H &#232;Vc           > 48 13 E8 56 63 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026356E94710, 16 bytes long.
 Data: <  &#232;Vc           > 20 13 E8 56 63 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026356E94800, 16 bytes long.
 Data: <&#248; &#232;Vc           > F8 12 E8 56 63 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026356E946C0, 16 bytes long.
 Data: <&#208; &#232;Vc           > D0 12 E8 56 63 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026356E94AD0, 16 bytes long.
 Data: <&#168; &#232;Vc           > A8 12 E8 56 63 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026356E901D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000026356E94760, 16 bytes long.
 Data: <  &#232;Vc           > 80 12 E8 56 63 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026356E81280, 320 bytes long.
 Data: <`G&#233;Vc   &#208; &#233;Vc   > 60 47 E9 56 63 02 00 00 D0 01 E9 56 63 02 00 00 
{266} normal block at 0x0000026356E94EE0, 16 bytes long.
 Data: <&#240;Y&#233;Vc           > F0 59 E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026356E945D0, 16 bytes long.
 Data: <&#200;Y&#233;Vc           > C8 59 E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026356E903B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000026356E94DF0, 16 bytes long.
 Data: <&#160;Y&#233;Vc           > A0 59 E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026356E900B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000026356E94DA0, 16 bytes long.
 Data: <&#232;X&#233;Vc           > E8 58 E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026356E944E0, 16 bytes long.
 Data: <&#192;X&#233;Vc           > C0 58 E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026356E95110, 16 bytes long.
 Data: < X&#233;Vc           > 98 58 E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026356E94E90, 16 bytes long.
 Data: <pX&#233;Vc           > 70 58 E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026356E94D50, 16 bytes long.
 Data: <HX&#233;Vc           > 48 58 E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026356E943F0, 16 bytes long.
 Data: < X&#233;Vc           > 20 58 E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026356E952F0, 16 bytes long.
 Data: < &#226;&#231;Vc           > 80 E2 E7 56 63 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026356E7E280, 40 bytes long.
 Data: <&#240;R&#233;Vc   &#224;]&#233;Vc   > F0 52 E9 56 63 02 00 00 E0 5D E9 56 63 02 00 00 
{252} normal block at 0x0000026356E94670, 16 bytes long.
 Data: < X&#233;Vc           > 00 58 E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000026356E949E0, 16 bytes long.
 Data: <&#216;W&#233;Vc           > D8 57 E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000026356E90BF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000026356E947B0, 16 bytes long.
 Data: <&#176;W&#233;Vc           > B0 57 E9 56 63 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000026356E957B0, 992 bytes long.
 Data: <&#176;G&#233;Vc   &#240; &#233;Vc   > B0 47 E9 56 63 02 00 00 F0 0B E9 56 63 02 00 00 
{84} normal block at 0x0000026356E90E30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000026356E8D8E0, 16 bytes long.
 Data: < &#196;&#231;Vc           > 00 C4 E7 56 63 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000026356E7C400, 40 bytes long.
 Data: <&#224;&#216;&#232;Vc   0 &#233;Vc   > E0 D8 E8 56 63 02 00 00 30 0E E9 56 63 02 00 00 
{61} normal block at 0x0000026356E8CC60, 16 bytes long.
 Data: < &#234;&#164;&#209;&#247;           > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026356E8D9D0, 16 bytes long.
 Data: <@&#233;&#164;&#209;&#247;           > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026356E8D070, 16 bytes long.
 Data: <&#248;W&#161;&#209;&#247;           > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026356E8D2A0, 16 bytes long.
 Data: <&#216;W&#161;&#209;&#247;           > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026356E8CEE0, 16 bytes long.
 Data: <P &#161;&#209;&#247;           > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000026356E8CB20, 16 bytes long.
 Data: <0 &#161;&#209;&#247;           > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000026356E8CE90, 16 bytes long.
 Data: <&#224; &#161;&#209;&#247;           > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000026356E8D020, 16 bytes long.
 Data: <  &#161;&#209;&#247;           > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000026356E8CE40, 16 bytes long.
 Data: <p &#161;&#209;&#247;           > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000026356E8D390, 16 bytes long.
 Data: < &#192;&#159;&#209;&#247;           > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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