Task 38606805

Name MCL1_A36_A22_r0_5-QUICO_ATM_OpenFF_MCL1-0-6-RND8573_0
Workunit 31560561
Created 14 Apr 2026, 8:16:29 UTC
Sent 14 Apr 2026, 8:17:15 UTC
Report deadline 19 Apr 2026, 8:17:15 UTC
Received 14 Apr 2026, 16:28:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 4 hours 7 min 8 sec
CPU time 3 hours 55 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 478.03 MB
Peak swap size 18.66 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:21:27 (8224): wrapper (7.9.26016): starting
14:21:27 (8224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A22_0.pdb
QB_A36_A22_0.xml
QB_A36_A22.inpcrd
QB_A36_A22_input.yaml
QB_A36_A22.pdb
QB_A36_A22.prmtop
QB_A36_A22_sys.xml
run.bat
run.sh
14:21:29 (8224): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:21:29 (8224): 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\4\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\4\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
18:27:41 (8224): C:/Windows/system32/cmd.exe exited; CPU time 14135.500000
18:27:41 (8224): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 172561705 bytes.
Dumping objects ->
{3835226} normal block at 0x00000000005E2ED0, 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 0x00000000005E2D80, 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 0x00000000005E2AE0, 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 0x00000000005E3170, 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 0x00000000005E2C30, 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 0x0000000002649BF0, 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 0x00000000026873D0, 140 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 0x00000000005DC330, 8 bytes long.
 Data: <  &     > 00 00 26 02 00 00 00 00 
{3834535} normal block at 0x0000000002686A10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x00000000005DD1E0, 8 bytes long.
 Data: < &#225;Z     > 10 E1 5A 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000000005D6560, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000005D0160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000000005E1C80, 16 bytes long.
 Data: <()^             > 28 29 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000005E16E0, 16 bytes long.
 Data: < )^             > 00 29 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000005E06F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000000005E2450, 16 bytes long.
 Data: <&#216;(^             > D8 28 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000005E2090, 16 bytes long.
 Data: <&#176;(^             > B0 28 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000000005E2400, 16 bytes long.
 Data: < (^             > 88 28 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000000005E1E60, 16 bytes long.
 Data: <`(^             > 60 28 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000005E2F40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000000005E1C30, 16 bytes long.
 Data: < &#238;\             > 88 EE 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000005E07B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000000005E23B0, 16 bytes long.
 Data: <`&#238;\             > 60 EE 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000005E1BE0, 16 bytes long.
 Data: <8&#238;\             > 38 EE 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000005E1B40, 16 bytes long.
 Data: < &#238;\             > 10 EE 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005E1D70, 16 bytes long.
 Data: <&#232;&#237;\             > E8 ED 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000000005E2360, 16 bytes long.
 Data: <&#192;&#237;\             > C0 ED 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000005E1AA0, 16 bytes long.
 Data: < &#237;\             > 98 ED 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000005E0870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000000005E1AF0, 16 bytes long.
 Data: <p&#237;\             > 70 ED 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000005CED70, 320 bytes long.
 Data: <&#240; ^     p ^     > F0 1A 5E 00 00 00 00 00 70 08 5E 00 00 00 00 00 
{267} normal block at 0x00000000005E2310, 16 bytes long.
 Data: <@(^             > 40 28 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000005E1A50, 16 bytes long.
 Data: < (^             > 18 28 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000005E1110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000000005E21D0, 16 bytes long.
 Data: <&#240;'^             > F0 27 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000005E0B10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000000005E1870, 16 bytes long.
 Data: <8'^             > 38 27 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000005E19B0, 16 bytes long.
 Data: < '^             > 10 27 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000005E22C0, 16 bytes long.
 Data: <&#232;&^             > E8 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000005E1960, 16 bytes long.
 Data: <&#192;&^             > C0 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000000005E2040, 16 bytes long.
 Data: < &^             > 98 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000005E1690, 16 bytes long.
 Data: <p&^             > 70 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000000005E1910, 16 bytes long.
 Data: < &#206;\             > 90 CE 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000005CCE90, 40 bytes long.
 Data: <  ^     &#240;&#155;d     > 10 19 5E 00 00 00 00 00 F0 9B 64 02 00 00 00 00 
{253} normal block at 0x00000000005E2540, 16 bytes long.
 Data: <P&^             > 50 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000000005E1DC0, 16 bytes long.
 Data: <(&^             > 28 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000000005E10B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000000005E2220, 16 bytes long.
 Data: < &^             > 00 26 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000000005E2600, 992 bytes long.
 Data: < "^     &#176; ^     > 20 22 5E 00 00 00 00 00 B0 10 5E 00 00 00 00 00 
{85} normal block at 0x00000000005E1230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000000005DC290, 16 bytes long.
 Data: <&#160;&#194;\             > A0 C2 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000000005CC2A0, 40 bytes long.
 Data: < &#194;]     0 ^     > 90 C2 5D 00 00 00 00 00 30 12 5E 00 00 00 00 00 
{62} normal block at 0x00000000005DD190, 16 bytes long.
 Data: < &#234;&#229;W&#247;           > 80 EA E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000005DCB50, 16 bytes long.
 Data: <@&#233;&#229;W&#247;           > 40 E9 E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000005DC830, 16 bytes long.
 Data: <&#248;W&#226;W&#247;           > F8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000005DCC90, 16 bytes long.
 Data: <&#216;W&#226;W&#247;           > D8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000005DCFB0, 16 bytes long.
 Data: <P &#226;W&#247;           > 50 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000000005DCBA0, 16 bytes long.
 Data: <0 &#226;W&#247;           > 30 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000000005DD0F0, 16 bytes long.
 Data: <&#224; &#226;W&#247;           > E0 02 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000000005DC2E0, 16 bytes long.
 Data: <  &#226;W&#247;           > 10 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000000005DC740, 16 bytes long.
 Data: <p &#226;W&#247;           > 70 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000000005DC3D0, 16 bytes long.
 Data: < &#192;&#224;W&#247;           > 18 C0 E0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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