Task 38622773

Name MCL1_A08_A06_r0_5-QUICO_ATM_OpenFF_MCL1-4-6-RND0317_0
Workunit 31573483
Created 20 Apr 2026, 23:12:48 UTC
Sent 20 Apr 2026, 23:12:54 UTC
Report deadline 25 Apr 2026, 23:12:54 UTC
Received 21 Apr 2026, 14:18:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651386
Run time 2 hours 53 min 54 sec
CPU time 2 hours 53 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,531.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 437.37 MB
Peak swap size 9.66 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
13:24:59 (12168): wrapper (7.9.26016): starting
13:24:59 (12168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
13:25:00 (12168): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:25:00 (12168): 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 'X:\BOINC_Data\02_9002\slots\1\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 'X:\BOINC_Data\02_9002\slots\1\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
16:17:47 (12168): C:/Windows/system32/cmd.exe exited; CPU time 10434.953125
16:17:47 (12168): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 212329093 bytes.
Dumping objects ->
{3835685} normal block at 0x000002789BB71340, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835674} normal block at 0x000002789BB70BD0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835663} normal block at 0x0000027899DD8710, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835652} normal block at 0x0000027899DD8860, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835641} normal block at 0x0000027899DD8390, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835610} normal block at 0x000002789BBBF5A0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835599} normal block at 0x0000027899DFD830, 195 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) : {3835596} normal block at 0x0000027899DCF200, 8 bytes long.
 Data: <  (&#154;x   > 00 00 28 9A 78 02 00 00 
{3834756} normal block at 0x0000027899DFD330, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000027899DCE940, 8 bytes long.
 Data: < &#229;&#219; x   > 90 E5 DB 99 78 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000027899DC1840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027899DC2C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000027899DD9A90, 16 bytes long.
 Data: <h&#159;&#221; x           > 68 9F DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027899DD95E0, 16 bytes long.
 Data: <@&#159;&#221; x           > 40 9F DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027899DD1370, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000027899DD98B0, 16 bytes long.
 Data: < &#159;&#221; x           > 18 9F DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027899DD9590, 16 bytes long.
 Data: <&#240;&#158;&#221; x           > F0 9E DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027899DD9090, 16 bytes long.
 Data: <&#200;&#158;&#221; x           > C8 9E DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027899DD8DC0, 16 bytes long.
 Data: <&#160;&#158;&#221; x           > A0 9E DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027899DD8550, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000027899DD9540, 16 bytes long.
 Data: <&#232; &#220; x           > E8 00 DC 99 78 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027899DD0AD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000027899DD9B80, 16 bytes long.
 Data: <&#192; &#220; x           > C0 00 DC 99 78 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027899DD9040, 16 bytes long.
 Data: <  &#220; x           > 98 00 DC 99 78 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027899DD9360, 16 bytes long.
 Data: <p &#220; x           > 70 00 DC 99 78 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027899DD9B30, 16 bytes long.
 Data: <H &#220; x           > 48 00 DC 99 78 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027899DD9900, 16 bytes long.
 Data: <  &#220; x           > 20 00 DC 99 78 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027899DD8E10, 16 bytes long.
 Data: <&#248;&#255;&#219; x           > F8 FF DB 99 78 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027899DD1670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000027899DD9860, 16 bytes long.
 Data: <&#208;&#255;&#219; x           > D0 FF DB 99 78 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027899DBFFD0, 320 bytes long.
 Data: <` &#221; x   p &#221; x   > 60 98 DD 99 78 02 00 00 70 16 DD 99 78 02 00 00 
{274} normal block at 0x0000027899DD9310, 16 bytes long.
 Data: < &#158;&#221; x           > 80 9E DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027899DD92C0, 16 bytes long.
 Data: <X&#158;&#221; x           > 58 9E DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027899DD0BF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000027899DD94A0, 16 bytes long.
 Data: <0&#158;&#221; x           > 30 9E DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027899DD15B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000027899DD9180, 16 bytes long.
 Data: <x &#221; x           > 78 9D DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027899DD9270, 16 bytes long.
 Data: <P &#221; x           > 50 9D DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027899DD9A40, 16 bytes long.
 Data: <( &#221; x           > 28 9D DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027899DD8FF0, 16 bytes long.
 Data: <  &#221; x           > 00 9D DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027899DD8F50, 16 bytes long.
 Data: <&#216;&#156;&#221; x           > D8 9C DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027899DD93B0, 16 bytes long.
 Data: <&#176;&#156;&#221; x           > B0 9C DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027899DD8FA0, 16 bytes long.
 Data: <p&#132;&#221; x           > 70 84 DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027899DD8470, 40 bytes long.
 Data: <&#160; &#221; x   &#160;&#245;&#187;&#155;x   > A0 8F DD 99 78 02 00 00 A0 F5 BB 9B 78 02 00 00 
{260} normal block at 0x0000027899DD8D20, 16 bytes long.
 Data: < &#156;&#221; x           > 90 9C DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027899DD9810, 16 bytes long.
 Data: <h&#156;&#221; x           > 68 9C DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027899DD10D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000027899DD9630, 16 bytes long.
 Data: <@&#156;&#221; x           > 40 9C DD 99 78 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027899DD9C40, 992 bytes long.
 Data: <0&#150;&#221; x   &#208; &#221; x   > 30 96 DD 99 78 02 00 00 D0 10 DD 99 78 02 00 00 
{92} normal block at 0x0000027899DD0D70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000027899DCE5D0, 16 bytes long.
 Data: <0&#207;&#219; x           > 30 CF DB 99 78 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000027899DBCF30, 40 bytes long.
 Data: <&#208;&#229;&#220; x   p &#221; x   > D0 E5 DC 99 78 02 00 00 70 0D DD 99 78 02 00 00 
{69} normal block at 0x0000027899DCF1B0, 16 bytes long.
 Data: < &#234;&#198;c&#247;           > 80 EA C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027899DCEE90, 16 bytes long.
 Data: <@&#233;&#198;c&#247;           > 40 E9 C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027899DCF110, 16 bytes long.
 Data: <&#248;W&#195;c&#247;           > F8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027899DCF0C0, 16 bytes long.
 Data: <&#216;W&#195;c&#247;           > D8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027899DCED50, 16 bytes long.
 Data: <P &#195;c&#247;           > 50 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027899DCE8A0, 16 bytes long.
 Data: <0 &#195;c&#247;           > 30 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027899DCE620, 16 bytes long.
 Data: <&#224; &#195;c&#247;           > E0 02 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027899DCEB70, 16 bytes long.
 Data: <  &#195;c&#247;           > 10 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027899DCEDA0, 16 bytes long.
 Data: <p &#195;c&#247;           > 70 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027899DCE7B0, 16 bytes long.
 Data: < &#192;&#193;c&#247;           > 18 C0 C1 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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