Task 38612595

Name MCL1_A15_A13_r0_4-QUICO_ATM_OpenFF_MCL1-5-6-RND8355_0
Workunit 31565185
Created 16 Apr 2026, 9:13:45 UTC
Sent 16 Apr 2026, 9:13:49 UTC
Report deadline 21 Apr 2026, 9:13:49 UTC
Received 16 Apr 2026, 18:21:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 4 hours 22 min 6 sec
CPU time 3 hours 33 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 504.43 MB
Peak swap size 12.59 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:53:56 (6280): wrapper (7.9.26016): starting
08:53:56 (6280): 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
08:53:57 (6280): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:53:57 (6280): 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\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 'C:\ProgramData\BOINC\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
13:15:26 (6280): C:/Windows/system32/cmd.exe exited; CPU time 12790.968750
13:15:26 (6280): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 189203407 bytes.
Dumping objects ->
{3835564} normal block at 0x000001A24CA81EE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000001A24CA81B60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001A24CA81E70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x000001A24CA81AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001A24CA81BD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x000001A24CB76440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000001A24ADBB6A0, 235 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) : {3835475} normal block at 0x000001A24ADCDA10, 8 bytes long.
 Data: <   K&#162;   > 00 00 1F 4B A2 01 00 00 
{3834699} normal block at 0x000001A24ADBB570, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001A24ADCCCA0, 8 bytes long.
 Data: <&#240;*&#189;L&#162;   > F0 2A BD 4C A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001A24ADC0910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A24ADC1E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001A24ADD5210, 16 bytes long.
 Data: <&#216;[&#221;J&#162;           > D8 5B DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A24ADD4E00, 16 bytes long.
 Data: <&#176;[&#221;J&#162;           > B0 5B DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A24ADD07B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001A24ADD4770, 16 bytes long.
 Data: < [&#221;J&#162;           > 88 5B DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A24ADD5120, 16 bytes long.
 Data: <`[&#221;J&#162;           > 60 5B DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A24ADD4DB0, 16 bytes long.
 Data: <8[&#221;J&#162;           > 38 5B DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A24ADD5350, 16 bytes long.
 Data: < [&#221;J&#162;           > 10 5B DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A24ADC0000, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001A24ADD4900, 16 bytes long.
 Data: <  &#221;J&#162;           > 98 00 DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A24ADD0210, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001A24ADD4C70, 16 bytes long.
 Data: <p &#221;J&#162;           > 70 00 DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A24ADD51C0, 16 bytes long.
 Data: <H &#221;J&#162;           > 48 00 DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A24ADD4D10, 16 bytes long.
 Data: <  &#221;J&#162;           > 20 00 DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A24ADD4590, 16 bytes long.
 Data: <&#248;&#255;&#220;J&#162;           > F8 FF DC 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A24ADD47C0, 16 bytes long.
 Data: <&#208;&#255;&#220;J&#162;           > D0 FF DC 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A24ADD46D0, 16 bytes long.
 Data: <&#168;&#255;&#220;J&#162;           > A8 FF DC 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A24ADD0BD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001A24ADD4C20, 16 bytes long.
 Data: < &#255;&#220;J&#162;           > 80 FF DC 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A24ADCFF80, 320 bytes long.
 Data: < L&#221;J&#162;   &#208; &#221;J&#162;   > 20 4C DD 4A A2 01 00 00 D0 0B DD 4A A2 01 00 00 
{271} normal block at 0x000001A24ADD44F0, 16 bytes long.
 Data: <&#240;Z&#221;J&#162;           > F0 5A DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A24ADD5030, 16 bytes long.
 Data: <&#200;Z&#221;J&#162;           > C8 5A DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A24ADD0690, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001A24ADD49F0, 16 bytes long.
 Data: <&#160;Z&#221;J&#162;           > A0 5A DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A24ADD0E10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001A24ADD4D60, 16 bytes long.
 Data: <&#232;Y&#221;J&#162;           > E8 59 DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A24ADD5260, 16 bytes long.
 Data: <&#192;Y&#221;J&#162;           > C0 59 DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A24ADD4F40, 16 bytes long.
 Data: < Y&#221;J&#162;           > 98 59 DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A24ADD4AE0, 16 bytes long.
 Data: <pY&#221;J&#162;           > 70 59 DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A24ADD4E50, 16 bytes long.
 Data: <HY&#221;J&#162;           > 48 59 DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A24ADD4540, 16 bytes long.
 Data: < Y&#221;J&#162;           > 20 59 DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A24ADD4BD0, 16 bytes long.
 Data: <p &#220;J&#162;           > 70 00 DC 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A24ADC0070, 40 bytes long.
 Data: <&#208;K&#221;J&#162;   @d&#183;L&#162;   > D0 4B DD 4A A2 01 00 00 40 64 B7 4C A2 01 00 00 
{257} normal block at 0x000001A24ADD4720, 16 bytes long.
 Data: < Y&#221;J&#162;           > 00 59 DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A24ADD4A90, 16 bytes long.
 Data: <&#216;X&#221;J&#162;           > D8 58 DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A24ADD0930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001A24ADD5170, 16 bytes long.
 Data: <&#176;X&#221;J&#162;           > B0 58 DD 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A24ADD58B0, 992 bytes long.
 Data: <pQ&#221;J&#162;   0	&#221;J&#162;   > 70 51 DD 4A A2 01 00 00 30 09 DD 4A A2 01 00 00 
{89} normal block at 0x000001A24ADD0510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001A24ADCCDE0, 16 bytes long.
 Data: <&#176;&#207;&#219;J&#162;           > B0 CF DB 4A A2 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001A24ADBCFB0, 40 bytes long.
 Data: <&#224;&#205;&#220;J&#162;     &#221;J&#162;   > E0 CD DC 4A A2 01 00 00 10 05 DD 4A A2 01 00 00 
{66} normal block at 0x000001A24ADCD6A0, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A24ADCD5B0, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A24ADCD880, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A24ADCD150, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A24ADCD9C0, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A24ADCD560, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A24ADCD240, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A24ADCD830, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A24ADCCE30, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A24ADCD650, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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