Task 38609560

Name MCL1_A01_A24_r0_5-QUICO_ATM_OpenFF_MCL1-4-6-RND5108_0
Workunit 31562593
Created 15 Apr 2026, 0:43:29 UTC
Sent 15 Apr 2026, 0:43:38 UTC
Report deadline 20 Apr 2026, 0:43:38 UTC
Received 15 Apr 2026, 16:29:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603954
Run time 5 hours 15 min 56 sec
CPU time 4 hours 46 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.16 MB
Peak swap size 12.64 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
04:14:20 (3928): wrapper (7.9.26016): starting
04:14:20 (3928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A24_0.pdb
QB_A01_A24_0.xml
QB_A01_A24.inpcrd
QB_A01_A24_input.yaml
QB_A01_A24.pdb
QB_A01_A24.prmtop
QB_A01_A24_sys.xml
run.bat
run.sh
04:14:21 (3928): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:14:21 (3928): 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
09:29:30 (3928): C:/Windows/system32/cmd.exe exited; CPU time 17167.015625
09:29:30 (3928): 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: 264519651 bytes.
Dumping objects ->
{3835273} normal block at 0x00000213FB602790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000213FB601C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x00000213FB601FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x00000213FB602720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000213FB601B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x00000213FB67D440, 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) : {3835185} normal block at 0x00000213F990A2F0, 8 bytes long.
 Data: <  &#140;&#249;    > 00 00 8C F9 13 02 00 00 
{3833951} normal block at 0x00000213F990A200, 8 bytes long.
 Data: < &#190; &#249;    > 80 BE 8F F9 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000213F98FEFE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000213F98FBB10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000213F99121B0, 16 bytes long.
 Data: <H4&#145;&#249;            > 48 34 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000213F9912E80, 16 bytes long.
 Data: < 4&#145;&#249;            > 20 34 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000213F990DC00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000213F9912660, 16 bytes long.
 Data: <&#248;3&#145;&#249;            > F8 33 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000213F99122F0, 16 bytes long.
 Data: <&#208;3&#145;&#249;            > D0 33 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000213F9912C00, 16 bytes long.
 Data: <&#168;3&#145;&#249;            > A8 33 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000213F9912DE0, 16 bytes long.
 Data: < 3&#145;&#249;            > 80 33 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000213F990C5B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000213F9912D90, 16 bytes long.
 Data: <(&#174; &#249;            > 28 AE 8F F9 13 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000213F990DFC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000213F9912F70, 16 bytes long.
 Data: < &#174; &#249;            > 00 AE 8F F9 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000213F99122A0, 16 bytes long.
 Data: <&#216;&#173; &#249;            > D8 AD 8F F9 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000213F9912570, 16 bytes long.
 Data: <&#176;&#173; &#249;            > B0 AD 8F F9 13 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000213F99129D0, 16 bytes long.
 Data: < &#173; &#249;            > 88 AD 8F F9 13 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000213F9912980, 16 bytes long.
 Data: <`&#173; &#249;            > 60 AD 8F F9 13 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000213F9912160, 16 bytes long.
 Data: <8&#173; &#249;            > 38 AD 8F F9 13 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000213F990E4A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000213F99127F0, 16 bytes long.
 Data: < &#173; &#249;            > 10 AD 8F F9 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000213F98FAD10, 320 bytes long.
 Data: <&#240;'&#145;&#249;    &#160;&#228; &#249;    > F0 27 91 F9 13 02 00 00 A0 E4 90 F9 13 02 00 00 
{271} normal block at 0x00000213F9912D40, 16 bytes long.
 Data: <`3&#145;&#249;            > 60 33 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000213F9912CA0, 16 bytes long.
 Data: <83&#145;&#249;            > 38 33 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000213F990DF60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000213F99126B0, 16 bytes long.
 Data: < 3&#145;&#249;            > 10 33 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000213F990E440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000213F9912390, 16 bytes long.
 Data: <X2&#145;&#249;            > 58 32 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000213F9912750, 16 bytes long.
 Data: <02&#145;&#249;            > 30 32 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000213F9912840, 16 bytes long.
 Data: < 2&#145;&#249;            > 08 32 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000213F9912CF0, 16 bytes long.
 Data: <&#224;1&#145;&#249;            > E0 31 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000213F99123E0, 16 bytes long.
 Data: <&#184;1&#145;&#249;            > B8 31 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000213F99127A0, 16 bytes long.
 Data: < 1&#145;&#249;            > 90 31 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000213F9912610, 16 bytes long.
 Data: <@&#197; &#249;            > 40 C5 90 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000213F990C540, 40 bytes long.
 Data: < &&#145;&#249;    @&#212;g&#251;    > 10 26 91 F9 13 02 00 00 40 D4 67 FB 13 02 00 00 
{257} normal block at 0x00000213F9912430, 16 bytes long.
 Data: <p1&#145;&#249;            > 70 31 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000213F99125C0, 16 bytes long.
 Data: <H1&#145;&#249;            > 48 31 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000213F990DEA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000213F9912340, 16 bytes long.
 Data: < 1&#145;&#249;            > 20 31 91 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000213F9913120, 992 bytes long.
 Data: <@#&#145;&#249;    &#160;&#222; &#249;    > 40 23 91 F9 13 02 00 00 A0 DE 90 F9 13 02 00 00 
{89} normal block at 0x00000213F990D7E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000213F990AC00, 16 bytes long.
 Data: < &#199; &#249;            > 00 C7 90 F9 13 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000213F990C700, 40 bytes long.
 Data: < &#172; &#249;    &#224;&#215; &#249;    > 00 AC 90 F9 13 02 00 00 E0 D7 90 F9 13 02 00 00 
{66} normal block at 0x00000213F990ACA0, 16 bytes long.
 Data: < &#234; (&#247;           > 80 EA 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000213F990AC50, 16 bytes long.
 Data: <@&#233; (&#247;           > 40 E9 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000213F990A480, 16 bytes long.
 Data: <&#248;W (&#247;           > F8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000213F990AB60, 16 bytes long.
 Data: <&#216;W (&#247;           > D8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000213F9909F80, 16 bytes long.
 Data: <P  (&#247;           > 50 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000213F990A930, 16 bytes long.
 Data: <0  (&#247;           > 30 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000213F990AB10, 16 bytes long.
 Data: <&#224;  (&#247;           > E0 02 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000213F990A8E0, 16 bytes long.
 Data: <   (&#247;           > 10 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000213F990AAC0, 16 bytes long.
 Data: <p  (&#247;           > 70 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000213F990A5C0, 16 bytes long.
 Data: < &#192; (&#247;           > 18 C0 12 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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