Task 38612426

Name MCL1_A33_A29_r0_4-QUICO_ATM_OpenFF_MCL1-4-6-RND3459_0
Workunit 31565038
Created 16 Apr 2026, 7:08:18 UTC
Sent 16 Apr 2026, 7:08:27 UTC
Report deadline 21 Apr 2026, 7:08:27 UTC
Received 17 Apr 2026, 2:06:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625820
Run time 4 hours 13 min 35 sec
CPU time 3 hours 45 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,332.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.04 MB
Peak swap size 12.56 GB
Peak disk usage 3.41 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:49:27 (19668): wrapper (7.9.26016): starting
16:49:27 (19668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A29_0.pdb
QB_A33_A29_0.xml
QB_A33_A29.inpcrd
QB_A33_A29_input.yaml
QB_A33_A29.pdb
QB_A33_A29.prmtop
QB_A33_A29_sys.xml
run.bat
run.sh
16:49:28 (19668): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:49:28 (19668): 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
21:04:49 (19668): C:/Windows/system32/cmd.exe exited; CPU time 13533.859375
21:04:49 (19668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 201314672 bytes.
Dumping objects ->
{3835256} normal block at 0x000001A37FA10BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001A37FA10AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001A37FA10990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x000001A37FA10920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001A37FA11480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000001A37FABBCC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x000001A37FABCB90, 85 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) : {3835167} normal block at 0x000001A37F306A10, 8 bytes long.
 Data: <  ) &#163;   > 00 00 29 7F A3 01 00 00 
{3834550} normal block at 0x000001A37FABC870, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001A37F3069C0, 8 bytes long.
 Data: <@&#166;/ &#163;   > 40 A6 2F 7F A3 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001A37F310000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A37F2F5C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001A37F3118B0, 16 bytes long.
 Data: <H61 &#163;           > 48 36 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A37F311B80, 16 bytes long.
 Data: < 61 &#163;           > 20 36 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A37F30CD60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001A37F311A40, 16 bytes long.
 Data: <&#248;51 &#163;           > F8 35 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A37F3113B0, 16 bytes long.
 Data: <&#208;51 &#163;           > D0 35 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A37F311810, 16 bytes long.
 Data: <&#168;51 &#163;           > A8 35 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A37F311450, 16 bytes long.
 Data: < 51 &#163;           > 80 35 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A37F30B670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001A37F311A90, 16 bytes long.
 Data: < \/ &#163;           > 08 5C 2F 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A37F30C760, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001A37F311360, 16 bytes long.
 Data: <&#224;[/ &#163;           > E0 5B 2F 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A37F311720, 16 bytes long.
 Data: <&#184;[/ &#163;           > B8 5B 2F 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A37F3119F0, 16 bytes long.
 Data: < [/ &#163;           > 90 5B 2F 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A37F311B30, 16 bytes long.
 Data: <h[/ &#163;           > 68 5B 2F 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A37F311630, 16 bytes long.
 Data: <@[/ &#163;           > 40 5B 2F 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A37F311310, 16 bytes long.
 Data: < [/ &#163;           > 18 5B 2F 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A37F30CA00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001A37F311BD0, 16 bytes long.
 Data: <&#240;Z/ &#163;           > F0 5A 2F 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A37F2F5AF0, 320 bytes long.
 Data: <&#208; 1 &#163;    &#202;0 &#163;   > D0 1B 31 7F A3 01 00 00 00 CA 30 7F A3 01 00 00 
{270} normal block at 0x000001A37F3116D0, 16 bytes long.
 Data: <`51 &#163;           > 60 35 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A37F3119A0, 16 bytes long.
 Data: <851 &#163;           > 38 35 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A37F30C9A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001A37F3112C0, 16 bytes long.
 Data: < 51 &#163;           > 10 35 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A37F30C940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001A37F311860, 16 bytes long.
 Data: <X41 &#163;           > 58 34 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A37F311220, 16 bytes long.
 Data: <041 &#163;           > 30 34 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A37F3111D0, 16 bytes long.
 Data: < 41 &#163;           > 08 34 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A37F311590, 16 bytes long.
 Data: <&#224;31 &#163;           > E0 33 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A37F311180, 16 bytes long.
 Data: <&#184;31 &#163;           > B8 33 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A37F311540, 16 bytes long.
 Data: < 31 &#163;           > 90 33 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A37F3115E0, 16 bytes long.
 Data: <`&#179;0 &#163;           > 60 B3 30 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A37F30B360, 40 bytes long.
 Data: <&#224; 1 &#163;   &#192;&#188;&#171; &#163;   > E0 15 31 7F A3 01 00 00 C0 BC AB 7F A3 01 00 00 
{256} normal block at 0x000001A37F310F50, 16 bytes long.
 Data: <p31 &#163;           > 70 33 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A37F311EA0, 16 bytes long.
 Data: <H31 &#163;           > 48 33 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A37F30C8E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001A37F311C20, 16 bytes long.
 Data: < 31 &#163;           > 20 33 31 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A37F313320, 992 bytes long.
 Data: <  1 &#163;   &#224;&#200;0 &#163;   > 20 1C 31 7F A3 01 00 00 E0 C8 30 7F A3 01 00 00 
{88} normal block at 0x000001A37F30C700, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001A37F306C40, 16 bytes long.
 Data: < &#178;0 &#163;           > 80 B2 30 7F A3 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001A37F30B280, 40 bytes long.
 Data: <@l0 &#163;    &#199;0 &#163;   > 40 6C 30 7F A3 01 00 00 00 C7 30 7F A3 01 00 00 
{65} normal block at 0x000001A37F307230, 16 bytes long.
 Data: < &#234;&#191;&#164;&#247;           > 80 EA BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A37F307050, 16 bytes long.
 Data: <@&#233;&#191;&#164;&#247;           > 40 E9 BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A37F306AB0, 16 bytes long.
 Data: <&#248;W&#188;&#164;&#247;           > F8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A37F306BF0, 16 bytes long.
 Data: <&#216;W&#188;&#164;&#247;           > D8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A37F3070A0, 16 bytes long.
 Data: <P &#188;&#164;&#247;           > 50 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A37F306470, 16 bytes long.
 Data: <0 &#188;&#164;&#247;           > 30 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A37F306880, 16 bytes long.
 Data: <&#224; &#188;&#164;&#247;           > E0 02 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A37F306650, 16 bytes long.
 Data: <  &#188;&#164;&#247;           > 10 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A37F306560, 16 bytes long.
 Data: <p &#188;&#164;&#247;           > 70 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A37F307190, 16 bytes long.
 Data: < &#192;&#186;&#164;&#247;           > 18 C0 BA A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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