Task 38637457

Name MCL1_RE_A33_A03_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND6834_2
Workunit 31577529
Created 29 Apr 2026, 16:23:05 UTC
Sent 29 Apr 2026, 16:23:06 UTC
Report deadline 4 May 2026, 16:23:06 UTC
Received 30 Apr 2026, 16:59:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 491403
Run time 2 hours 48 min 8 sec
CPU time 2 hours 48 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,337.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 511.93 MB
Peak swap size 12.57 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:14:44 (12004): wrapper (7.9.26016): starting
16:14:44 (12004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A03_0.pdb
QB_A33_A03_0.xml
QB_A33_A03.inpcrd
QB_A33_A03_input.yaml
QB_A33_A03.pdb
QB_A33_A03.prmtop
QB_A33_A03_sys.xml
run.bat
run.sh
16:14:45 (12004): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:14:45 (12004): 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\14\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\14\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
18:59:13 (12004): C:/Windows/system32/cmd.exe exited; CPU time 10088.843750
18:59:13 (12004): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 146542073 bytes.
Dumping objects ->
{3835281} normal block at 0x000001F906B790D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001F906B79D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001F906B793E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x000001F906B79C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000001F906B78F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x000001F908A48370, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000001F908A5E990, 102 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) : {3835192} normal block at 0x000001F906B4D600, 8 bytes long.
 Data: <    &#249;   > 00 00 06 07 F9 01 00 00 
{3834568} normal block at 0x000001F908A5EE60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001F906B4DD80, 8 bytes long.
 Data: <P&#216;&#179; &#249;   > 50 D8 B3 06 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F906B412C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F906B42820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001F906B56560, 16 bytes long.
 Data: <hl&#181; &#249;           > 68 6C B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F906B55A70, 16 bytes long.
 Data: <@l&#181; &#249;           > 40 6C B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F906B50D00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001F906B559D0, 16 bytes long.
 Data: < l&#181; &#249;           > 18 6C B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F906B56510, 16 bytes long.
 Data: <&#240;k&#181; &#249;           > F0 6B B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F906B55AC0, 16 bytes long.
 Data: <&#200;k&#181; &#249;           > C8 6B B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F906B56010, 16 bytes long.
 Data: <&#160;k&#181; &#249;           > A0 6B B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F906B53E10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001F906B56100, 16 bytes long.
 Data: <&#232;&#243;&#179; &#249;           > E8 F3 B3 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F906B515A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001F906B55E30, 16 bytes long.
 Data: <&#192;&#243;&#179; &#249;           > C0 F3 B3 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F906B55A20, 16 bytes long.
 Data: < &#243;&#179; &#249;           > 98 F3 B3 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F906B55CA0, 16 bytes long.
 Data: <p&#243;&#179; &#249;           > 70 F3 B3 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F906B561A0, 16 bytes long.
 Data: <H&#243;&#179; &#249;           > 48 F3 B3 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F906B56470, 16 bytes long.
 Data: < &#243;&#179; &#249;           > 20 F3 B3 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F906B55D90, 16 bytes long.
 Data: <&#248;&#242;&#179; &#249;           > F8 F2 B3 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F906B516C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001F906B55FC0, 16 bytes long.
 Data: <&#208;&#242;&#179; &#249;           > D0 F2 B3 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F906B3F2D0, 320 bytes long.
 Data: <&#192;_&#181; &#249;   &#192; &#181; &#249;   > C0 5F B5 06 F9 01 00 00 C0 16 B5 06 F9 01 00 00 
{277} normal block at 0x000001F906B56880, 16 bytes long.
 Data: < k&#181; &#249;           > 80 6B B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F906B56830, 16 bytes long.
 Data: <Xk&#181; &#249;           > 58 6B B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F906B50E20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001F906B55C50, 16 bytes long.
 Data: <0k&#181; &#249;           > 30 6B B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F906B51240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001F906B55ED0, 16 bytes long.
 Data: <xj&#181; &#249;           > 78 6A B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F906B56290, 16 bytes long.
 Data: <Pj&#181; &#249;           > 50 6A B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F906B56790, 16 bytes long.
 Data: <(j&#181; &#249;           > 28 6A B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F906B55980, 16 bytes long.
 Data: < j&#181; &#249;           > 00 6A B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F906B55C00, 16 bytes long.
 Data: <&#216;i&#181; &#249;           > D8 69 B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F906B567E0, 16 bytes long.
 Data: <&#176;i&#181; &#249;           > B0 69 B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F906B568D0, 16 bytes long.
 Data: <&#240;>&#181; &#249;           > F0 3E B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F906B53EF0, 40 bytes long.
 Data: <&#208;h&#181; &#249;   p&#131;&#164; &#249;   > D0 68 B5 06 F9 01 00 00 70 83 A4 08 F9 01 00 00 
{263} normal block at 0x000001F906B564C0, 16 bytes long.
 Data: < i&#181; &#249;           > 90 69 B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F906B56740, 16 bytes long.
 Data: <hi&#181; &#249;           > 68 69 B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F906B50DC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001F906B55F70, 16 bytes long.
 Data: <@i&#181; &#249;           > 40 69 B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F906B56940, 992 bytes long.
 Data: <p_&#181; &#249;   &#192; &#181; &#249;   > 70 5F B5 06 F9 01 00 00 C0 0D B5 06 F9 01 00 00 
{95} normal block at 0x000001F906B51840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001F906B4DFB0, 16 bytes long.
 Data: <`?&#181; &#249;           > 60 3F B5 06 F9 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F906B53F60, 40 bytes long.
 Data: <&#176;&#223;&#180; &#249;   @ &#181; &#249;   > B0 DF B4 06 F9 01 00 00 40 18 B5 06 F9 01 00 00 
{72} normal block at 0x000001F906B4E000, 16 bytes long.
 Data: < &#234;&#131;&#146;&#247;           > 80 EA 83 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F906B4DE70, 16 bytes long.
 Data: <@&#233;&#131;&#146;&#247;           > 40 E9 83 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F906B4E0F0, 16 bytes long.
 Data: <&#248;W &#146;&#247;           > F8 57 80 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F906B4D560, 16 bytes long.
 Data: <&#216;W &#146;&#247;           > D8 57 80 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F906B4DD30, 16 bytes long.
 Data: <P  &#146;&#247;           > 50 04 80 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F906B4DF60, 16 bytes long.
 Data: <0  &#146;&#247;           > 30 04 80 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F906B4D240, 16 bytes long.
 Data: <&#224;  &#146;&#247;           > E0 02 80 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F906B4D790, 16 bytes long.
 Data: <   &#146;&#247;           > 10 04 80 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F906B4D650, 16 bytes long.
 Data: <p  &#146;&#247;           > 70 04 80 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F906B4D880, 16 bytes long.
 Data: < &#192;~&#146;&#247;           > 18 C0 7E 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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