Task 38610553

Name MCL1_A34_A04_r0_1-QUICO_ATM_OpenFF_MCL1-3-6-RND0912_0
Workunit 31563435
Created 15 Apr 2026, 11:02:43 UTC
Sent 15 Apr 2026, 11:02:47 UTC
Report deadline 20 Apr 2026, 11:02:47 UTC
Received 16 Apr 2026, 23:58:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 12 hours 14 min 34 sec
CPU time 12 hours 14 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,240.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 434.52 MB
Peak swap size 6.42 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:47:23 (16664): wrapper (7.9.26016): starting
07:47:23 (16664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
07:47:25 (16664): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:47:25 (16664): 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\9\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\9\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
19:57:57 (16664): C:/Windows/system32/cmd.exe exited; CPU time 44074.718750
19:57:57 (16664): 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: 549682321 bytes.
Dumping objects ->
{3835203} normal block at 0x0000021C6278DDF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000021C6278DCA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000021C6278DFB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x0000021C6278DA70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x0000021C626ABD20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x0000021C641CBBF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835117} normal block at 0x0000021C6422D170, 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) : {3835114} normal block at 0x0000021C626AED40, 8 bytes long.
 Data: <   d    > 00 00 11 64 1C 02 00 00 
{3834517} normal block at 0x0000021C6422D4E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833939} normal block at 0x0000021C626AF150, 8 bytes long.
 Data: < ^&d    > 00 5E 26 64 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x0000021C626B0D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021C62695AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x0000021C626A6D40, 16 bytes long.
 Data: <h"kb            > 68 22 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021C626A6CA0, 16 bytes long.
 Data: <@"kb            > 40 22 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021C626ACAC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x0000021C626A6C50, 16 bytes long.
 Data: < "kb            > 18 22 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021C626A6C00, 16 bytes long.
 Data: <&#240;!kb            > F0 21 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021C626A6B60, 16 bytes long.
 Data: <&#200;!kb            > C8 21 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021C626A6B10, 16 bytes long.
 Data: <&#160;!kb            > A0 21 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021C626ABD90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x0000021C626A6A20, 16 bytes long.
 Data: <8Zib            > 38 5A 69 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021C626AD180, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x0000021C626A69D0, 16 bytes long.
 Data: < Zib            > 10 5A 69 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C626A6BB0, 16 bytes long.
 Data: <&#232;Yib            > E8 59 69 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021C626A6980, 16 bytes long.
 Data: <&#192;Yib            > C0 59 69 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021C626A7790, 16 bytes long.
 Data: < Yib            > 98 59 69 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021C626AF100, 16 bytes long.
 Data: <pYib            > 70 59 69 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021C626AF0B0, 16 bytes long.
 Data: <HYib            > 48 59 69 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021C626AC9A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x0000021C626AF060, 16 bytes long.
 Data: < Yib            > 20 59 69 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021C62695920, 320 bytes long.
 Data: <`&#240;jb    &#160;&#201;jb    > 60 F0 6A 62 1C 02 00 00 A0 C9 6A 62 1C 02 00 00 
{265} normal block at 0x0000021C626AF010, 16 bytes long.
 Data: < !kb            > 80 21 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021C626AF240, 16 bytes long.
 Data: <X!kb            > 58 21 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021C626AC940, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x0000021C626AEE80, 16 bytes long.
 Data: <0!kb            > 30 21 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021C626ACB20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x0000021C626AECF0, 16 bytes long.
 Data: <x kb            > 78 20 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021C626AF290, 16 bytes long.
 Data: <P kb            > 50 20 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021C626AF1F0, 16 bytes long.
 Data: <( kb            > 28 20 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021C626AF2E0, 16 bytes long.
 Data: <  kb            > 00 20 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021C626AEFC0, 16 bytes long.
 Data: <&#216; kb            > D8 1F 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021C626AF420, 16 bytes long.
 Data: <&#176; kb            > B0 1F 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021C626AF3D0, 16 bytes long.
 Data: <`&#187;jb            > 60 BB 6A 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021C626ABB60, 40 bytes long.
 Data: <&#208;&#243;jb    &#240;&#187; d    > D0 F3 6A 62 1C 02 00 00 F0 BB 1C 64 1C 02 00 00 
{251} normal block at 0x0000021C626AF380, 16 bytes long.
 Data: <  kb            > 90 1F 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000021C626AEE30, 16 bytes long.
 Data: <h kb            > 68 1F 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000021C626AD6C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x0000021C626AF330, 16 bytes long.
 Data: <@ kb            > 40 1F 6B 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x0000021C626B1F40, 992 bytes long.
 Data: <0&#243;jb    &#192;&#214;jb    > 30 F3 6A 62 1C 02 00 00 C0 D6 6A 62 1C 02 00 00 
{83} normal block at 0x0000021C626AD060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x0000021C626A76A0, 16 bytes long.
 Data: <&#192;&#184;jb            > C0 B8 6A 62 1C 02 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000021C626AB8C0, 40 bytes long.
 Data: <&#160;vjb    `&#208;jb    > A0 76 6A 62 1C 02 00 00 60 D0 6A 62 1C 02 00 00 
{60} normal block at 0x0000021C626A6DE0, 16 bytes long.
 Data: < &#234;&#214;&#150;&#247;           > 80 EA D6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021C626A6890, 16 bytes long.
 Data: <@&#233;&#214;&#150;&#247;           > 40 E9 D6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021C626A75B0, 16 bytes long.
 Data: <&#248;W&#211;&#150;&#247;           > F8 57 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021C626A6840, 16 bytes long.
 Data: <&#216;W&#211;&#150;&#247;           > D8 57 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021C626A6AC0, 16 bytes long.
 Data: <P &#211;&#150;&#247;           > 50 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021C626A7100, 16 bytes long.
 Data: <0 &#211;&#150;&#247;           > 30 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000021C626A6CF0, 16 bytes long.
 Data: <&#224; &#211;&#150;&#247;           > E0 02 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000021C626A70B0, 16 bytes long.
 Data: <  &#211;&#150;&#247;           > 10 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000021C626A7330, 16 bytes long.
 Data: <p &#211;&#150;&#247;           > 70 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x0000021C626A6D90, 16 bytes long.
 Data: < &#192;&#209;&#150;&#247;           > 18 C0 D1 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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