Task 38629483

Name MCL1_RE_A14_A30_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND9796_1
Workunit 31578930
Created 25 Apr 2026, 4:33:52 UTC
Sent 25 Apr 2026, 4:34:00 UTC
Report deadline 30 Apr 2026, 4:34:00 UTC
Received 28 Apr 2026, 17:21:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575758
Run time 11 hours 51 min 32 sec
CPU time 10 hours 34 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,070.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 535.26 MB
Peak swap size 4.99 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:01:32 (68552): wrapper (7.9.26016): starting
07:01:32 (68552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A30_0.pdb
QB_A14_A30_0.xml
QB_A14_A30.inpcrd
QB_A14_A30_input.yaml
QB_A14_A30.pdb
QB_A14_A30.prmtop
QB_A14_A30_sys.xml
run.bat
run.sh
07:01:36 (68552): Library/usr/bin/tar.exe exited; CPU time 0.031250
07:01:36 (68552): 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\10\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\10\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
19:19:37 (68552): C:/Windows/system32/cmd.exe exited; CPU time 38048.593750
19:19:37 (68552): 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: 939131815 bytes.
Dumping objects ->
{3835453} normal block at 0x00000272521E9260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x00000272521E9810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835431} normal block at 0x00000272521E9960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835420} normal block at 0x00000272521E9500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x00000272521E9DC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835378} normal block at 0x0000027253F244A0, 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) : {3835365} normal block at 0x00000272521BDD50, 8 bytes long.
 Data: <   Rr   > 00 00 81 52 72 02 00 00 
{3833975} normal block at 0x00000272521BE2A0, 8 bytes long.
 Data: <0&#221; Rr   > 30 DD 1A 52 72 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000272521B1520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000272521B23D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x00000272521C6570, 16 bytes long.
 Data: < m Rr           > 18 6D 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000272521C5D50, 16 bytes long.
 Data: <&#240;l Rr           > F0 6C 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000272521BFBB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x00000272521C6480, 16 bytes long.
 Data: <&#200;l Rr           > C8 6C 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000272521C62A0, 16 bytes long.
 Data: <&#160;l Rr           > A0 6C 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000272521C67F0, 16 bytes long.
 Data: <xl Rr           > 78 6C 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000272521C6110, 16 bytes long.
 Data: <Pl Rr           > 50 6C 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000272521C1340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x00000272521C6200, 16 bytes long.
 Data: <X  Rr           > 58 03 1B 52 72 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000272521BF910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x00000272521C6520, 16 bytes long.
 Data: <0  Rr           > 30 03 1B 52 72 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000272521C6430, 16 bytes long.
 Data: <   Rr           > 08 03 1B 52 72 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000272521C5B70, 16 bytes long.
 Data: <&#224;  Rr           > E0 02 1B 52 72 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000272521C5CB0, 16 bytes long.
 Data: <&#184;  Rr           > B8 02 1B 52 72 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000272521C5B20, 16 bytes long.
 Data: <   Rr           > 90 02 1B 52 72 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000272521C6390, 16 bytes long.
 Data: <h  Rr           > 68 02 1B 52 72 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000272521BFE50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x00000272521C5EE0, 16 bytes long.
 Data: <@  Rr           > 40 02 1B 52 72 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000272521B0240, 320 bytes long.
 Data: <&#224;^ Rr   P&#254; Rr   > E0 5E 1C 52 72 02 00 00 50 FE 1B 52 72 02 00 00 
{283} normal block at 0x00000272521C5C10, 16 bytes long.
 Data: <0l Rr           > 30 6C 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000272521C63E0, 16 bytes long.
 Data: < l Rr           > 08 6C 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000272521BFDF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x00000272521C5BC0, 16 bytes long.
 Data: <&#224;k Rr           > E0 6B 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000272521BFC70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x00000272521C5AD0, 16 bytes long.
 Data: <(k Rr           > 28 6B 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000272521C6980, 16 bytes long.
 Data: < k Rr           > 00 6B 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000272521C68E0, 16 bytes long.
 Data: <&#216;j Rr           > D8 6A 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000272521C6750, 16 bytes long.
 Data: <&#176;j Rr           > B0 6A 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000272521C6660, 16 bytes long.
 Data: < j Rr           > 88 6A 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000272521C6840, 16 bytes long.
 Data: <`j Rr           > 60 6A 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000272521C5A80, 16 bytes long.
 Data: <`  Rr           > 60 12 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000272521C1260, 40 bytes long.
 Data: < Z Rr   &#160;D&#242;Sr   > 80 5A 1C 52 72 02 00 00 A0 44 F2 53 72 02 00 00 
{269} normal block at 0x00000272521C5F30, 16 bytes long.
 Data: <@j Rr           > 40 6A 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000272521C5C60, 16 bytes long.
 Data: < j Rr           > 18 6A 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000272521BFB50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x00000272521C5A30, 16 bytes long.
 Data: <&#240;i Rr           > F0 69 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000272521C69F0, 992 bytes long.
 Data: <0Z Rr   P&#251; Rr   > 30 5A 1C 52 72 02 00 00 50 FB 1B 52 72 02 00 00 
{101} normal block at 0x00000272521BF790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x00000272521BD580, 16 bytes long.
 Data: <p  Rr           > 70 15 1C 52 72 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000272521C1570, 40 bytes long.
 Data: < &#213; Rr    &#247; Rr   > 80 D5 1B 52 72 02 00 00 90 F7 1B 52 72 02 00 00 
{78} normal block at 0x00000272521BD5D0, 16 bytes long.
 Data: < &#234;&#174;&&#247;           > 80 EA AE 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000272521BDD00, 16 bytes long.
 Data: <@&#233;&#174;&&#247;           > 40 E9 AE 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000272521BDCB0, 16 bytes long.
 Data: <&#248;W&#171;&&#247;           > F8 57 AB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000272521BD800, 16 bytes long.
 Data: <&#216;W&#171;&&#247;           > D8 57 AB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000272521BD530, 16 bytes long.
 Data: <P &#171;&&#247;           > 50 04 AB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000272521BE0C0, 16 bytes long.
 Data: <0 &#171;&&#247;           > 30 04 AB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000272521BD7B0, 16 bytes long.
 Data: <&#224; &#171;&&#247;           > E0 02 AB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000272521BD8F0, 16 bytes long.
 Data: <  &#171;&&#247;           > 10 04 AB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000272521BDF80, 16 bytes long.
 Data: <p &#171;&&#247;           > 70 04 AB 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000272521BDE90, 16 bytes long.
 Data: < &#192;&#169;&&#247;           > 18 C0 A9 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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