Task 38611072

Name MCL1_A14_A04_r0_5-QUICO_ATM_OpenFF_MCL1-5-6-RND8836_0
Workunit 31563863
Created 15 Apr 2026, 15:39:00 UTC
Sent 15 Apr 2026, 15:39:13 UTC
Report deadline 20 Apr 2026, 15:39:13 UTC
Received 15 Apr 2026, 18:40:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 1 hours 52 min 20 sec
CPU time 1 hours 52 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 528.36 MB
Peak swap size 12.61 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:51:24 (29880): wrapper (7.9.26016): starting
18:51:24 (29880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A04_0.pdb
QB_A14_A04_0.xml
QB_A14_A04.inpcrd
QB_A14_A04_input.yaml
QB_A14_A04.pdb
QB_A14_A04.prmtop
QB_A14_A04_sys.xml
run.bat
run.sh
18:51:25 (29880): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:51:25 (29880): 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
20:40:14 (29880): C:/Windows/system32/cmd.exe exited; CPU time 6740.250000
20:40:14 (29880): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 98103749 bytes.
Dumping objects ->
{3835232} normal block at 0x00000172F2716F70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x00000172F2716BF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x00000172F2716B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x00000172F2716F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x00000172F2716B10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x00000172F445A850, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835144} normal block at 0x00000172F270EF40, 8 bytes long.
 Data: <  &#192;&#242;r   > 00 00 C0 F2 72 01 00 00 
{3833957} normal block at 0x00000172F270F7B0, 8 bytes long.
 Data: <&#176;hK&#244;r   > B0 68 4B F4 72 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000172F2702460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000172F2703F00, 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 0x00000172F2717610, 16 bytes long.
 Data: <H&#132;q&#242;r           > 48 84 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000172F2717340, 16 bytes long.
 Data: < &#132;q&#242;r           > 20 84 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000172F2711D10, 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 0x00000172F2717A20, 16 bytes long.
 Data: <&#248; q&#242;r           > F8 83 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000172F2717480, 16 bytes long.
 Data: <&#208; q&#242;r           > D0 83 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000172F2717570, 16 bytes long.
 Data: <&#168; q&#242;r           > A8 83 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000172F27175C0, 16 bytes long.
 Data: <  q&#242;r           > 80 83 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000172F2716DB0, 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 0x00000172F27179D0, 16 bytes long.
 Data: <  p&#242;r           > 08 0D 70 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000172F27117D0, 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 0x00000172F2717E80, 16 bytes long.
 Data: <&#224; p&#242;r           > E0 0C 70 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000172F2717DE0, 16 bytes long.
 Data: <&#184; p&#242;r           > B8 0C 70 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000172F27172F0, 16 bytes long.
 Data: <  p&#242;r           > 90 0C 70 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000172F2717C00, 16 bytes long.
 Data: <h p&#242;r           > 68 0C 70 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000172F2717D90, 16 bytes long.
 Data: <@ p&#242;r           > 40 0C 70 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000172F2717BB0, 16 bytes long.
 Data: <  p&#242;r           > 18 0C 70 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000172F2711CB0, 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 0x00000172F2717980, 16 bytes long.
 Data: <&#240; p&#242;r           > F0 0B 70 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000172F2700BF0, 320 bytes long.
 Data: < yq&#242;r   &#176; q&#242;r   > 80 79 71 F2 72 01 00 00 B0 1C 71 F2 72 01 00 00 
{274} normal block at 0x00000172F2717250, 16 bytes long.
 Data: <` q&#242;r           > 60 83 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000172F27177A0, 16 bytes long.
 Data: <8 q&#242;r           > 38 83 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000172F2711D70, 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 0x00000172F2717520, 16 bytes long.
 Data: <  q&#242;r           > 10 83 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000172F2711050, 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 0x00000172F2717B60, 16 bytes long.
 Data: <X&#130;q&#242;r           > 58 82 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000172F2717430, 16 bytes long.
 Data: <0&#130;q&#242;r           > 30 82 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000172F2717930, 16 bytes long.
 Data: < &#130;q&#242;r           > 08 82 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000172F2717AC0, 16 bytes long.
 Data: <&#224; q&#242;r           > E0 81 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000172F2717840, 16 bytes long.
 Data: <&#184; q&#242;r           > B8 81 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000172F2717160, 16 bytes long.
 Data: <  q&#242;r           > 90 81 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000172F2717F70, 16 bytes long.
 Data: <`lq&#242;r           > 60 6C 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000172F2716C60, 40 bytes long.
 Data: <p q&#242;r   P&#168;E&#244;r   > 70 7F 71 F2 72 01 00 00 50 A8 45 F4 72 01 00 00 
{260} normal block at 0x00000172F27173E0, 16 bytes long.
 Data: <p q&#242;r           > 70 81 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000172F2717890, 16 bytes long.
 Data: <H q&#242;r           > 48 81 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000172F2711B90, 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 0x00000172F2718010, 16 bytes long.
 Data: <  q&#242;r           > 20 81 71 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000172F2718120, 992 bytes long.
 Data: <  q&#242;r     q&#242;r   > 10 80 71 F2 72 01 00 00 90 1B 71 F2 72 01 00 00 
{92} normal block at 0x00000172F2711170, 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 0x00000172F270FA30, 16 bytes long.
 Data: <@ p&#242;r           > 40 1E 70 F2 72 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000172F2701E40, 40 bytes long.
 Data: <0&#250;p&#242;r   p q&#242;r   > 30 FA 70 F2 72 01 00 00 70 11 71 F2 72 01 00 00 
{69} normal block at 0x00000172F270F490, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000172F270EDB0, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000172F270F5D0, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000172F270F260, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000172F270FC60, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000172F270EEF0, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000172F270EEA0, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000172F270F580, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000172F270F6C0, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000172F270FB20, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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