Task 38631628

Name MCL1_RE_A24_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND0558_0
Workunit 31580682
Created 26 Apr 2026, 1:17:21 UTC
Sent 26 Apr 2026, 1:17:31 UTC
Report deadline 1 May 2026, 1:17:31 UTC
Received 26 Apr 2026, 6:04:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 2 hours 4 min 5 sec
CPU time 1 hours 57 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,330.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 506.25 MB
Peak swap size 5.12 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:42:16 (22784): wrapper (7.9.26016): starting
23:42:16 (22784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A17_0.pdb
QB_A24_A17_0.xml
QB_A24_A17.inpcrd
QB_A24_A17_input.yaml
QB_A24_A17.pdb
QB_A24_A17.prmtop
QB_A24_A17_sys.xml
run.bat
run.sh
23:42:17 (22784): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:42:17 (22784): 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
02:04:06 (22784): C:/Windows/system32/cmd.exe exited; CPU time 7033.468750
02:04:06 (22784): 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: 184758119 bytes.
Dumping objects ->
{3835560} normal block at 0x0000028DE2835110, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x0000028DE2834FC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835538} normal block at 0x0000028DE28353B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835527} normal block at 0x0000028DE28355E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x0000028DE28350A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835485} normal block at 0x0000028DE44D6A20, 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) : {3835472} normal block at 0x0000028DE282DFE0, 8 bytes long.
 Data: <  &#194;&#226;    > 00 00 C2 E2 8D 02 00 00 
{3833945} normal block at 0x0000028DE282DE00, 8 bytes long.
 Data: < &#217; &#226;    > 10 D9 81 E2 8D 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000028DE2821480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028DE2822150, 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 0x0000028DE2836510, 16 bytes long.
 Data: <Hn&#131;&#226;            > 48 6E 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028DE28366A0, 16 bytes long.
 Data: < n&#131;&#226;            > 20 6E 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028DE282F740, 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 0x0000028DE28369C0, 16 bytes long.
 Data: <&#248;m&#131;&#226;            > F8 6D 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028DE2835C00, 16 bytes long.
 Data: <&#208;m&#131;&#226;            > D0 6D 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028DE28363D0, 16 bytes long.
 Data: <&#168;m&#131;&#226;            > A8 6D 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028DE28364C0, 16 bytes long.
 Data: < m&#131;&#226;            > 80 6D 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028DE2835420, 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 0x0000028DE2836420, 16 bytes long.
 Data: <h&#244; &#226;            > 68 F4 81 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028DE282F920, 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 0x0000028DE2836AB0, 16 bytes long.
 Data: <@&#244; &#226;            > 40 F4 81 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028DE2836920, 16 bytes long.
 Data: < &#244; &#226;            > 18 F4 81 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028DE28368D0, 16 bytes long.
 Data: <&#240;&#243; &#226;            > F0 F3 81 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028DE2836560, 16 bytes long.
 Data: <&#200;&#243; &#226;            > C8 F3 81 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028DE2836470, 16 bytes long.
 Data: <&#160;&#243; &#226;            > A0 F3 81 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028DE2835B60, 16 bytes long.
 Data: <x&#243; &#226;            > 78 F3 81 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028DE282FA40, 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 0x0000028DE2835D90, 16 bytes long.
 Data: <P&#243; &#226;            > 50 F3 81 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028DE281F350, 320 bytes long.
 Data: < ]&#131;&#226;    @&#250;&#130;&#226;    > 90 5D 83 E2 8D 02 00 00 40 FA 82 E2 8D 02 00 00 
{268} normal block at 0x0000028DE2836790, 16 bytes long.
 Data: <`m&#131;&#226;            > 60 6D 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028DE2835DE0, 16 bytes long.
 Data: <8m&#131;&#226;            > 38 6D 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028DE28304C0, 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 0x0000028DE2836650, 16 bytes long.
 Data: < m&#131;&#226;            > 10 6D 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028DE2830520, 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 0x0000028DE2836380, 16 bytes long.
 Data: <Xl&#131;&#226;            > 58 6C 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028DE2835D40, 16 bytes long.
 Data: <0l&#131;&#226;            > 30 6C 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028DE2836600, 16 bytes long.
 Data: < l&#131;&#226;            > 08 6C 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028DE2836330, 16 bytes long.
 Data: <&#224;k&#131;&#226;            > E0 6B 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028DE28362E0, 16 bytes long.
 Data: <&#184;k&#131;&#226;            > B8 6B 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028DE2836970, 16 bytes long.
 Data: < k&#131;&#226;            > 90 6B 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028DE2836A10, 16 bytes long.
 Data: <PV&#131;&#226;            > 50 56 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028DE2835650, 40 bytes long.
 Data: < j&#131;&#226;     jM&#228;    > 10 6A 83 E2 8D 02 00 00 20 6A 4D E4 8D 02 00 00 
{254} normal block at 0x0000028DE2836A60, 16 bytes long.
 Data: <pk&#131;&#226;            > 70 6B 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000028DE2836880, 16 bytes long.
 Data: <Hk&#131;&#226;            > 48 6B 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000028DE282FCE0, 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 0x0000028DE28361F0, 16 bytes long.
 Data: < k&#131;&#226;            > 20 6B 83 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000028DE2836B20, 992 bytes long.
 Data: <&#240;a&#131;&#226;    &#224;&#252;&#130;&#226;    > F0 61 83 E2 8D 02 00 00 E0 FC 82 E2 8D 02 00 00 
{86} normal block at 0x0000028DE2830640, 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 0x0000028DE282D9A0, 16 bytes long.
 Data: < &#200; &#226;            > 10 C8 81 E2 8D 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000028DE281C810, 40 bytes long.
 Data: <&#160;&#217;&#130;&#226;    @ &#131;&#226;    > A0 D9 82 E2 8D 02 00 00 40 06 83 E2 8D 02 00 00 
{63} normal block at 0x0000028DE282D6D0, 16 bytes long.
 Data: < &#234;U&#132;&#247;           > 80 EA 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028DE282D860, 16 bytes long.
 Data: <@&#233;U&#132;&#247;           > 40 E9 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028DE282DAE0, 16 bytes long.
 Data: <&#248;WR&#132;&#247;           > F8 57 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028DE282E350, 16 bytes long.
 Data: <&#216;WR&#132;&#247;           > D8 57 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028DE282DBD0, 16 bytes long.
 Data: <P R&#132;&#247;           > 50 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000028DE282E080, 16 bytes long.
 Data: <0 R&#132;&#247;           > 30 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028DE282DC20, 16 bytes long.
 Data: <&#224; R&#132;&#247;           > E0 02 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000028DE282D4A0, 16 bytes long.
 Data: <  R&#132;&#247;           > 10 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000028DE282DF40, 16 bytes long.
 Data: <p R&#132;&#247;           > 70 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000028DE282E260, 16 bytes long.
 Data: < &#192;P&#132;&#247;           > 18 C0 50 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra