Task 38644584

Name BACE_A27_A28_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND2053_0
Workunit 31590058
Created 8 May 2026, 23:19:21 UTC
Sent 8 May 2026, 23:19:24 UTC
Report deadline 13 May 2026, 23:19:24 UTC
Received 9 May 2026, 8:01:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617005
Run time 8 hours 36 min 57 sec
CPU time 8 hours 1 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,205.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 616.66 MB
Peak swap size 2.17 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:21:53 (2832): wrapper (7.9.26016): starting
02:21:53 (2832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A28_0.pdb
QB_A27_A28_0.xml
QB_A27_A28.inpcrd
QB_A27_A28_input.yaml
QB_A27_A28.pdb
QB_A27_A28.prmtop
QB_A27_A28_sys.xml
run.bat
run.sh
02:22:26 (2832): Library/usr/bin/tar.exe exited; CPU time 0.093750
02:22:26 (2832): 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 'D:\BOINC\slots\4\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 'D:\BOINC\slots\4\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
10:56:58 (2832): C:/Windows/system32/cmd.exe exited; CPU time 28873.734375
10:56:58 (2832): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 372175423 bytes.
Dumping objects ->
{3835520} normal block at 0x000001FAD7380E70, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835509} normal block at 0x000001FAD8EF56F0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835498} normal block at 0x000001FAD8EF55D0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835487} normal block at 0x000001FAD8EF5C30, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835476} normal block at 0x000001FAD8EF5690, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835445} normal block at 0x000001FAD7381420, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835434} normal block at 0x000001FAD73792C0, 200 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) : {3835431} normal block at 0x000001FAD73769F0, 8 bytes long.
 Data: <  &#192;&#216;&#250;   > 00 00 C0 D8 FA 01 00 00 
{3834676} normal block at 0x000001FAD73790A0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001FAD73773A0, 8 bytes long.
 Data: <&#160;&#199;&#235;&#216;&#250;   > A0 C7 EB D8 FA 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001FAD7381C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FAD7365E00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001FAD7382AA0, 16 bytes long.
 Data: <&#232;>8&#215;&#250;           > E8 3E 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FAD73836D0, 16 bytes long.
 Data: <&#192;>8&#215;&#250;           > C0 3E 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FAD737C330, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001FAD7383400, 16 bytes long.
 Data: < >8&#215;&#250;           > 98 3E 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FAD7383900, 16 bytes long.
 Data: <p>8&#215;&#250;           > 70 3E 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FAD73834F0, 16 bytes long.
 Data: <H>8&#215;&#250;           > 48 3E 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FAD7382FA0, 16 bytes long.
 Data: < >8&#215;&#250;           > 20 3E 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FAD7381260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001FAD7382EB0, 16 bytes long.
 Data: < ]6&#215;&#250;           > 98 5D 36 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FAD737C150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001FAD7382D20, 16 bytes long.
 Data: <p]6&#215;&#250;           > 70 5D 36 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FAD7382DC0, 16 bytes long.
 Data: <H]6&#215;&#250;           > 48 5D 36 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FAD7383860, 16 bytes long.
 Data: < ]6&#215;&#250;           > 20 5D 36 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FAD7382F00, 16 bytes long.
 Data: <&#248;\6&#215;&#250;           > F8 5C 36 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FAD7382CD0, 16 bytes long.
 Data: <&#208;\6&#215;&#250;           > D0 5C 36 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FAD73835E0, 16 bytes long.
 Data: <&#168;\6&#215;&#250;           > A8 5C 36 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FAD737C2D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001FAD7383360, 16 bytes long.
 Data: <&#128;\6&#215;&#250;           > 80 5C 36 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FAD7365C80, 320 bytes long.
 Data: <`38&#215;&#250;   &#208;&#194;7&#215;&#250;   > 60 33 38 D7 FA 01 00 00 D0 C2 37 D7 FA 01 00 00 
{266} normal block at 0x000001FAD7382A50, 16 bytes long.
 Data: < >8&#215;&#250;           > 00 3E 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FAD7382D70, 16 bytes long.
 Data: <&#216;=8&#215;&#250;           > D8 3D 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FAD737C1B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001FAD7382C80, 16 bytes long.
 Data: <&#176;=8&#215;&#250;           > B0 3D 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FAD737C390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001FAD7382C30, 16 bytes long.
 Data: <&#248;<8&#215;&#250;           > F8 3C 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FAD7382BE0, 16 bytes long.
 Data: <&#208;<8&#215;&#250;           > D0 3C 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FAD73837C0, 16 bytes long.
 Data: <&#168;<8&#215;&#250;           > A8 3C 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FAD7382B90, 16 bytes long.
 Data: <&#128;<8&#215;&#250;           > 80 3C 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FAD7383720, 16 bytes long.
 Data: <X<8&#215;&#250;           > 58 3C 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FAD7383630, 16 bytes long.
 Data: <0<8&#215;&#250;           > 30 3C 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FAD7383770, 16 bytes long.
 Data: <&#144; 8&#215;&#250;           > 90 14 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FAD7381490, 40 bytes long.
 Data: <p78&#215;&#250;     8&#215;&#250;   > 70 37 38 D7 FA 01 00 00 20 14 38 D7 FA 01 00 00 
{252} normal block at 0x000001FAD7382E60, 16 bytes long.
 Data: < <8&#215;&#250;           > 10 3C 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001FAD7383090, 16 bytes long.
 Data: <&#232;;8&#215;&#250;           > E8 3B 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001FAD737C0F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001FAD7382B40, 16 bytes long.
 Data: <&#192;;8&#215;&#250;           > C0 3B 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001FAD7383BC0, 992 bytes long.
 Data: <@+8&#215;&#250;   &#240;&#192;7&#215;&#250;   > 40 2B 38 D7 FA 01 00 00 F0 C0 37 D7 FA 01 00 00 
{84} normal block at 0x000001FAD737BDF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001FAD7376860, 16 bytes long.
 Data: <&#176; 8&#215;&#250;           > B0 13 38 D7 FA 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001FAD73813B0, 40 bytes long.
 Data: <`h7&#215;&#250;   &#240;&#189;7&#215;&#250;   > 60 68 37 D7 FA 01 00 00 F0 BD 37 D7 FA 01 00 00 
{61} normal block at 0x000001FAD73776C0, 16 bytes long.
 Data: <&#128;&#234;&#182;&#219;&#246;           > 80 EA B6 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FAD7377670, 16 bytes long.
 Data: <@&#233;&#182;&#219;&#246;           > 40 E9 B6 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FAD7377170, 16 bytes long.
 Data: <&#248;W&#179;&#219;&#246;           > F8 57 B3 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FAD7376FE0, 16 bytes long.
 Data: <&#216;W&#179;&#219;&#246;           > D8 57 B3 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FAD7376CC0, 16 bytes long.
 Data: <P &#179;&#219;&#246;           > 50 04 B3 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FAD7376AE0, 16 bytes long.
 Data: <0 &#179;&#219;&#246;           > 30 04 B3 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001FAD7377620, 16 bytes long.
 Data: <&#224; &#179;&#219;&#246;           > E0 02 B3 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001FAD7377440, 16 bytes long.
 Data: <  &#179;&#219;&#246;           > 10 04 B3 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001FAD73769A0, 16 bytes long.
 Data: <p &#179;&#219;&#246;           > 70 04 B3 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001FAD7377120, 16 bytes long.
 Data: < &#192;&#177;&#219;&#246;           > 18 C0 B1 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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