Task 38612032

Name MCL1_A08_A10_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND8503_0
Workunit 31564684
Created 16 Apr 2026, 2:17:17 UTC
Sent 16 Apr 2026, 2:17:32 UTC
Report deadline 21 Apr 2026, 2:17:32 UTC
Received 16 Apr 2026, 7:11:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 2 hours 35 min 56 sec
CPU time 2 hours 35 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 434.33 MB
Peak swap size 6.63 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:40:21 (17876): wrapper (7.9.26016): starting
06:40:21 (17876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
06:40:22 (17876): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:40:22 (17876): 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
09:10:47 (17876): C:/Windows/system32/cmd.exe exited; CPU time 9356.812500
09:10:47 (17876): 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: 118039119 bytes.
Dumping objects ->
{3835214} normal block at 0x0000025D8FC41020, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000025D8FC40CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000025D8FC415D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835181} normal block at 0x0000025D8FC41410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x0000025D8FC41560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835139} normal block at 0x0000025D8FCEB580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835128} normal block at 0x0000025D8E21F9E0, 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) : {3835125} normal block at 0x0000025D8E1A7C00, 8 bytes long.
 Data: <  &#229; ]   > 00 00 E5 8F 5D 02 00 00 
{3834527} normal block at 0x0000025D8E21FD20, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000025D8E1A7BB0, 8 bytes long.
 Data: < &#195; &#142;]   > 00 C3 20 8E 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000025D8E1B0CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025D8E19A990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000025D8E1B1C60, 16 bytes long.
 Data: <&#168;4 &#142;]           > A8 34 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025D8E1B1F80, 16 bytes long.
 Data: < 4 &#142;]           > 80 34 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025D8E1AD250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000025D8E1B1C10, 16 bytes long.
 Data: <X4 &#142;]           > 58 34 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025D8E1B2B10, 16 bytes long.
 Data: <04 &#142;]           > 30 34 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025D8E1B2980, 16 bytes long.
 Data: < 4 &#142;]           > 08 34 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025D8E1B1DF0, 16 bytes long.
 Data: <&#224;3 &#142;]           > E0 33 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025D8E1AC510, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000025D8E1B1CB0, 16 bytes long.
 Data: <&#184;&#208; &#142;]           > B8 D0 1A 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025D8E1AD550, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000025D8E1B2070, 16 bytes long.
 Data: < &#208; &#142;]           > 90 D0 1A 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025D8E1B1EE0, 16 bytes long.
 Data: <h&#208; &#142;]           > 68 D0 1A 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025D8E1B1E40, 16 bytes long.
 Data: <@&#208; &#142;]           > 40 D0 1A 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025D8E1B2A20, 16 bytes long.
 Data: < &#208; &#142;]           > 18 D0 1A 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025D8E1B2700, 16 bytes long.
 Data: <&#240;&#207; &#142;]           > F0 CF 1A 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025D8E1B2A70, 16 bytes long.
 Data: <&#200;&#207; &#142;]           > C8 CF 1A 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025D8E1ADEB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000025D8E1B26B0, 16 bytes long.
 Data: <&#160;&#207; &#142;]           > A0 CF 1A 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025D8E1ACFA0, 320 bytes long.
 Data: <&#176;& &#142;]   &#176;&#222; &#142;]   > B0 26 1B 8E 5D 02 00 00 B0 DE 1A 8E 5D 02 00 00 
{268} normal block at 0x0000025D8E1B29D0, 16 bytes long.
 Data: <&#192;3 &#142;]           > C0 33 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025D8E1B2520, 16 bytes long.
 Data: < 3 &#142;]           > 98 33 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025D8E1AD1F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000025D8E1B24D0, 16 bytes long.
 Data: <p3 &#142;]           > 70 33 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025D8E1AD490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000025D8E1B2AC0, 16 bytes long.
 Data: <&#184;2 &#142;]           > B8 32 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025D8E1B1E90, 16 bytes long.
 Data: < 2 &#142;]           > 90 32 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025D8E1B2930, 16 bytes long.
 Data: <h2 &#142;]           > 68 32 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025D8E1B2750, 16 bytes long.
 Data: <@2 &#142;]           > 40 32 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025D8E1B2200, 16 bytes long.
 Data: < 2 &#142;]           > 18 32 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025D8E1B2890, 16 bytes long.
 Data: <&#240;1 &#142;]           > F0 31 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025D8E1B2840, 16 bytes long.
 Data: <&#224;&#194; &#142;]           > E0 C2 1A 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025D8E1AC2E0, 40 bytes long.
 Data: <@( &#142;]    &#181;&#206; ]   > 40 28 1B 8E 5D 02 00 00 80 B5 CE 8F 5D 02 00 00 
{254} normal block at 0x0000025D8E1B1DA0, 16 bytes long.
 Data: <&#208;1 &#142;]           > D0 31 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025D8E1B27A0, 16 bytes long.
 Data: <&#168;1 &#142;]           > A8 31 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000025D8E1ADD90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000025D8E1B28E0, 16 bytes long.
 Data: < 1 &#142;]           > 80 31 1B 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000025D8E1B3180, 992 bytes long.
 Data: <&#224;( &#142;]    &#221; &#142;]   > E0 28 1B 8E 5D 02 00 00 90 DD 1A 8E 5D 02 00 00 
{86} normal block at 0x0000025D8E1AD790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000025D8E1A7ED0, 16 bytes long.
 Data: < &#193; &#142;]           > 20 C1 1A 8E 5D 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000025D8E1AC120, 40 bytes long.
 Data: <&#208;~ &#142;]    &#215; &#142;]   > D0 7E 1A 8E 5D 02 00 00 90 D7 1A 8E 5D 02 00 00 
{63} normal block at 0x0000025D8E1A76B0, 16 bytes long.
 Data: < &#234;&#150;H&#246;           > 80 EA 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025D8E1A7A20, 16 bytes long.
 Data: <@&#233;&#150;H&#246;           > 40 E9 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025D8E1A77F0, 16 bytes long.
 Data: <&#248;W&#147;H&#246;           > F8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025D8E1A7F70, 16 bytes long.
 Data: <&#216;W&#147;H&#246;           > D8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025D8E1A7FC0, 16 bytes long.
 Data: <P &#147;H&#246;           > 50 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025D8E1A7430, 16 bytes long.
 Data: <0 &#147;H&#246;           > 30 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025D8E1A7B60, 16 bytes long.
 Data: <&#224; &#147;H&#246;           > E0 02 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025D8E1A7D90, 16 bytes long.
 Data: <  &#147;H&#246;           > 10 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025D8E1A7520, 16 bytes long.
 Data: <p &#147;H&#246;           > 70 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000025D8E1A7750, 16 bytes long.
 Data: < &#192;&#145;H&#246;           > 18 C0 91 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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