Task 38612408

Name MCL1_A20_A04_r0_3-QUICO_ATM_OpenFF_MCL1-3-6-RND6430_0
Workunit 31565023
Created 16 Apr 2026, 6:56:46 UTC
Sent 16 Apr 2026, 6:56:53 UTC
Report deadline 21 Apr 2026, 6:56:53 UTC
Received 16 Apr 2026, 10:19:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649996
Run time 3 hours 22 min 13 sec
CPU time 3 hours 23 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 543.66 MB
Peak swap size 24.63 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:02:20 (15032): wrapper (7.9.26016): starting
09:02:20 (15032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
09:02:21 (15032): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:02:21 (15032): 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\3\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\3\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
12:23:33 (15032): C:/Windows/system32/cmd.exe exited; CPU time 12225.218750
12:23:33 (15032): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 155593146 bytes.
Dumping objects ->
{3835226} normal block at 0x000001C4A2E95CB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000001C4A0F62200, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001C4A0F62190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x000001C4A0F62270, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001C4A0F62120, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000001C4A2DF9DB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000001C4A2E55A70, 85 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) : {3835137} normal block at 0x000001C4A0F5C310, 8 bytes long.
 Data: <  &#169;&#162;&#196;   > 00 00 A9 A2 C4 01 00 00 
{3834532} normal block at 0x000001C4A2E560B0, 85 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 0x000001C4A0F5C450, 8 bytes long.
 Data: <@P&#233;&#162;&#196;   > 40 50 E9 A2 C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001C4A0F5D5F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C4A0F50190, 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 0x000001C4A0F635A0, 16 bytes long.
 Data: <&#184;;&#246;&#160;&#196;           > B8 3B F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C4A0F63460, 16 bytes long.
 Data: < ;&#246;&#160;&#196;           > 90 3B F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C4A0F60CC0, 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 0x000001C4A0F63370, 16 bytes long.
 Data: <h;&#246;&#160;&#196;           > 68 3B F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C4A0F63640, 16 bytes long.
 Data: <@;&#246;&#160;&#196;           > 40 3B F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C4A0F62BA0, 16 bytes long.
 Data: < ;&#246;&#160;&#196;           > 18 3B F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C4A0F62B00, 16 bytes long.
 Data: <&#240;:&#246;&#160;&#196;           > F0 3A F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C4A0F61CC0, 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 0x000001C4A0F62A60, 16 bytes long.
 Data: <X &#246;&#160;&#196;           > 58 1B F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C4A0F60D20, 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 0x000001C4A0F63550, 16 bytes long.
 Data: <0 &#246;&#160;&#196;           > 30 1B F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C4A0F63820, 16 bytes long.
 Data: <  &#246;&#160;&#196;           > 08 1B F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C4A0F63780, 16 bytes long.
 Data: <&#224; &#246;&#160;&#196;           > E0 1A F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C4A0F637D0, 16 bytes long.
 Data: <&#184; &#246;&#160;&#196;           > B8 1A F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C4A0F62CE0, 16 bytes long.
 Data: <  &#246;&#160;&#196;           > 90 1A F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C4A0F62920, 16 bytes long.
 Data: <h &#246;&#160;&#196;           > 68 1A F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C4A0F60A80, 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 0x000001C4A0F635F0, 16 bytes long.
 Data: <@ &#246;&#160;&#196;           > 40 1A F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C4A0F61A40, 320 bytes long.
 Data: <&#240;5&#246;&#160;&#196;     &#246;&#160;&#196;   > F0 35 F6 A0 C4 01 00 00 80 0A F6 A0 C4 01 00 00 
{270} normal block at 0x000001C4A0F63190, 16 bytes long.
 Data: <&#208;:&#246;&#160;&#196;           > D0 3A F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C4A0F629C0, 16 bytes long.
 Data: <&#168;:&#246;&#160;&#196;           > A8 3A F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C4A0F61500, 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 0x000001C4A0F62F10, 16 bytes long.
 Data: < :&#246;&#160;&#196;           > 80 3A F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C4A0F61380, 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 0x000001C4A0F63140, 16 bytes long.
 Data: <&#200;9&#246;&#160;&#196;           > C8 39 F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C4A0F628D0, 16 bytes long.
 Data: <&#160;9&#246;&#160;&#196;           > A0 39 F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C4A0F63230, 16 bytes long.
 Data: <x9&#246;&#160;&#196;           > 78 39 F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C4A0F63730, 16 bytes long.
 Data: <P9&#246;&#160;&#196;           > 50 39 F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C4A0F630A0, 16 bytes long.
 Data: <(9&#246;&#160;&#196;           > 28 39 F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C4A0F62A10, 16 bytes long.
 Data: < 9&#246;&#160;&#196;           > 00 39 F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C4A0F63500, 16 bytes long.
 Data: <` &#246;&#160;&#196;           > 60 1F F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C4A0F61F60, 40 bytes long.
 Data: < 5&#246;&#160;&#196;   &#176; &#223;&#162;&#196;   > 00 35 F6 A0 C4 01 00 00 B0 9D DF A2 C4 01 00 00 
{256} normal block at 0x000001C4A0F632D0, 16 bytes long.
 Data: <&#224;8&#246;&#160;&#196;           > E0 38 F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C4A0F63280, 16 bytes long.
 Data: <&#184;8&#246;&#160;&#196;           > B8 38 F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C4A0F60E40, 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 0x000001C4A0F62AB0, 16 bytes long.
 Data: < 8&#246;&#160;&#196;           > 90 38 F6 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C4A0F63890, 992 bytes long.
 Data: <&#176;*&#246;&#160;&#196;   @ &#246;&#160;&#196;   > B0 2A F6 A0 C4 01 00 00 40 0E F6 A0 C4 01 00 00 
{88} normal block at 0x000001C4A0F60BA0, 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 0x000001C4A0F5BBE0, 16 bytes long.
 Data: <P&#223;&#245;&#160;&#196;           > 50 DF F5 A0 C4 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001C4A0F5DF50, 40 bytes long.
 Data: <&#224;&#187;&#245;&#160;&#196;   &#160; &#246;&#160;&#196;   > E0 BB F5 A0 C4 01 00 00 A0 0B F6 A0 C4 01 00 00 
{65} normal block at 0x000001C4A0F5C270, 16 bytes long.
 Data: < &#234;6 &#246;           > 80 EA 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C4A0F5C950, 16 bytes long.
 Data: <@&#233;6 &#246;           > 40 E9 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C4A0F5C900, 16 bytes long.
 Data: <&#248;W3 &#246;           > F8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C4A0F5BE60, 16 bytes long.
 Data: <&#216;W3 &#246;           > D8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C4A0F5BAF0, 16 bytes long.
 Data: <P 3 &#246;           > 50 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C4A0F5BAA0, 16 bytes long.
 Data: <0 3 &#246;           > 30 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C4A0F5C770, 16 bytes long.
 Data: <&#224; 3 &#246;           > E0 02 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C4A0F5C220, 16 bytes long.
 Data: <  3 &#246;           > 10 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C4A0F5BB40, 16 bytes long.
 Data: <p 3 &#246;           > 70 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C4A0F5C540, 16 bytes long.
 Data: < &#192;1 &#246;           > 18 C0 31 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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