Task 38614262

Name MCL1_A24_A29_r0_5-QUICO_ATM_OpenFF_MCL1-0-6-RND8398_1
Workunit 31560366
Created 17 Apr 2026, 12:00:14 UTC
Sent 17 Apr 2026, 12:00:24 UTC
Report deadline 22 Apr 2026, 12:00:24 UTC
Received 17 Apr 2026, 15:58:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643393
Run time 1 hours 53 min 47 sec
CPU time 1 hours 51 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,753.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 476.77 MB
Peak swap size 3.60 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:05:47 (14692): wrapper (7.9.26016): starting
16:05:47 (14692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
16:05:50 (14692): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:05:50 (14692): 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\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:\ProgramData\BOINC\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
17:58:30 (14692): C:/Windows/system32/cmd.exe exited; CPU time 6668.250000
17:58:30 (14692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 95548577 bytes.
Dumping objects ->
{3835216} normal block at 0x0000020025F5A7B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000020025F5A510, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x0000020025F5AAC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835183} normal block at 0x0000020025F5A6D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x0000020025F5A350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835141} normal block at 0x000002002607C300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835130} normal block at 0x000002002604C5F0, 141 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) : {3835127} normal block at 0x00000200245D6B40, 8 bytes long.
 Data: <  Y$    > 00 00 59 24 00 02 00 00 
{3834529} normal block at 0x000002002604CD40, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000200245D64B0, 8 bytes long.
 Data: < f\$    > 10 66 5C 24 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000200245E0400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000200245C4FC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000200245E1E90, 16 bytes long.
 Data: <&#232;'^$            > E8 27 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000200245E1850, 16 bytes long.
 Data: <&#192;'^$            > C0 27 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000200245D98D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000200245E1A30, 16 bytes long.
 Data: < '^$            > 98 27 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000200245E1CB0, 16 bytes long.
 Data: <p'^$            > 70 27 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000200245E1580, 16 bytes long.
 Data: <H'^$            > 48 27 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000200245E2110, 16 bytes long.
 Data: < '^$            > 20 27 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000200245DAF50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000200245E19E0, 16 bytes long.
 Data: <XO\$            > 58 4F 5C 24 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000200245D9C90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000200245E1530, 16 bytes long.
 Data: <0O\$            > 30 4F 5C 24 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000200245E1670, 16 bytes long.
 Data: < O\$            > 08 4F 5C 24 00 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000200245E1940, 16 bytes long.
 Data: <&#224;N\$            > E0 4E 5C 24 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000200245E2250, 16 bytes long.
 Data: <&#184;N\$            > B8 4E 5C 24 00 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000200245E14E0, 16 bytes long.
 Data: < N\$            > 90 4E 5C 24 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000200245E1800, 16 bytes long.
 Data: <hN\$            > 68 4E 5C 24 00 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000200245D9090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000200245E1F80, 16 bytes long.
 Data: <@N\$            > 40 4E 5C 24 00 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000200245C4E40, 320 bytes long.
 Data: <  ^$      ]$    > 80 1F 5E 24 00 02 00 00 90 90 5D 24 00 02 00 00 
{269} normal block at 0x00000200245E21B0, 16 bytes long.
 Data: < '^$            > 00 27 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000200245E1E40, 16 bytes long.
 Data: <&#216;&^$            > D8 26 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000200245D8F10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000200245E2160, 16 bytes long.
 Data: <&#176;&^$            > B0 26 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000200245D9AB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000200245E16C0, 16 bytes long.
 Data: <&#248;%^$            > F8 25 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000200245E1B70, 16 bytes long.
 Data: <&#208;%^$            > D0 25 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000200245E1C60, 16 bytes long.
 Data: <&#168;%^$            > A8 25 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000200245E1350, 16 bytes long.
 Data: < %^$            > 80 25 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000200245E1B20, 16 bytes long.
 Data: <X%^$            > 58 25 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000200245E15D0, 16 bytes long.
 Data: <0%^$            > 30 25 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000200245E18A0, 16 bytes long.
 Data: < &#177;]$            > 80 B1 5D 24 00 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000200245DB180, 40 bytes long.
 Data: <&#160; ^$     &#195; &    > A0 18 5E 24 00 02 00 00 00 C3 07 26 00 02 00 00 
{255} normal block at 0x00000200245E20C0, 16 bytes long.
 Data: < %^$            > 10 25 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000200245E1F30, 16 bytes long.
 Data: <&#232;$^$            > E8 24 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000200245D8F70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000200245E2070, 16 bytes long.
 Data: <&#192;$^$            > C0 24 5E 24 00 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000200245E24C0, 992 bytes long.
 Data: <p ^$    p ]$    > 70 20 5E 24 00 02 00 00 70 8F 5D 24 00 02 00 00 
{87} normal block at 0x00000200245D9870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000200245D68C0, 16 bytes long.
 Data: <&#240;&#177;]$            > F0 B1 5D 24 00 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000200245DB1F0, 40 bytes long.
 Data: <&#192;h]$    p ]$    > C0 68 5D 24 00 02 00 00 70 98 5D 24 00 02 00 00 
{64} normal block at 0x00000200245D6370, 16 bytes long.
 Data: < &#234;&#218;&#160;&#247;           > 80 EA DA A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000200245D7090, 16 bytes long.
 Data: <@&#233;&#218;&#160;&#247;           > 40 E9 DA A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000200245D6320, 16 bytes long.
 Data: <&#248;W&#215;&#160;&#247;           > F8 57 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000200245D6AF0, 16 bytes long.
 Data: <&#216;W&#215;&#160;&#247;           > D8 57 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000200245D6E10, 16 bytes long.
 Data: <P &#215;&#160;&#247;           > 50 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000200245D6F50, 16 bytes long.
 Data: <0 &#215;&#160;&#247;           > 30 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000200245D6280, 16 bytes long.
 Data: <&#224; &#215;&#160;&#247;           > E0 02 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000200245D6780, 16 bytes long.
 Data: <  &#215;&#160;&#247;           > 10 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000200245D6C80, 16 bytes long.
 Data: <p &#215;&#160;&#247;           > 70 04 D7 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000200245D6A50, 16 bytes long.
 Data: < &#192;&#213;&#160;&#247;           > 18 C0 D5 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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