Task 38644705

Name BACE_A27_A28_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND2053_0
Workunit 31590086
Created 9 May 2026, 8:02:04 UTC
Sent 9 May 2026, 8:02:06 UTC
Report deadline 14 May 2026, 8:02:06 UTC
Received 9 May 2026, 16:42:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617005
Run time 8 hours 36 min 22 sec
CPU time 8 hours 0 min 41 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 620.80 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>
11:04:37 (4952): wrapper (7.9.26016): starting
11:04:37 (4952): 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
11:04:41 (4952): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:04:41 (4952): 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
19:39:19 (4952): C:/Windows/system32/cmd.exe exited; CPU time 28841.390625
19:39:19 (4952): 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: 371755359 bytes.
Dumping objects ->
{3835520} normal block at 0x000002DE77031100, 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 0x000002DE78CA44D0, 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 0x000002DE78CA4710, 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 0x000002DE78CA43B0, 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 0x000002DE78CA4770, 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 0x000002DE77031090, 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 0x000002DE770285F0, 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 0x000002DE770271B0, 8 bytes long.
 Data: <  &#174;x&#222;   > 00 00 AE 78 DE 02 00 00 
{3834676} normal block at 0x000002DE77028920, 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 0x000002DE77026C60, 8 bytes long.
 Data: < &#168; w&#222;   > 20 A8 01 77 DE 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000002DE77031C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002DE77015E00, 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 0x000002DE77033440, 16 bytes long.
 Data: <&#216;> w&#222;           > D8 3E 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002DE77033120, 16 bytes long.
 Data: <&#176;> w&#222;           > B0 3E 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002DE7702C500, 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 0x000002DE77033210, 16 bytes long.
 Data: < > w&#222;           > 88 3E 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DE77033080, 16 bytes long.
 Data: <`> w&#222;           > 60 3E 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DE77032FE0, 16 bytes long.
 Data: <8> w&#222;           > 38 3E 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DE770333A0, 16 bytes long.
 Data: < > w&#222;           > 10 3E 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002DE77031410, 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 0x000002DE770337B0, 16 bytes long.
 Data: < ] w&#222;           > 98 5D 01 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002DE7702B720, 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 0x000002DE77032AE0, 16 bytes long.
 Data: <p] w&#222;           > 70 5D 01 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002DE77032BD0, 16 bytes long.
 Data: <H] w&#222;           > 48 5D 01 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DE770333F0, 16 bytes long.
 Data: < ] w&#222;           > 20 5D 01 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002DE77032C70, 16 bytes long.
 Data: <&#248;\ w&#222;           > F8 5C 01 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DE77032EF0, 16 bytes long.
 Data: <&#208;\ w&#222;           > D0 5C 01 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002DE77032EA0, 16 bytes long.
 Data: <&#168;\ w&#222;           > A8 5C 01 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DE7702C2C0, 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 0x000002DE77032E50, 16 bytes long.
 Data: <&#128;\ w&#222;           > 80 5C 01 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DE77015C80, 320 bytes long.
 Data: <P. w&#222;   &#192;&#194; w&#222;   > 50 2E 03 77 DE 02 00 00 C0 C2 02 77 DE 02 00 00 
{266} normal block at 0x000002DE77033030, 16 bytes long.
 Data: <&#240;= w&#222;           > F0 3D 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002DE77033530, 16 bytes long.
 Data: <&#200;= w&#222;           > C8 3D 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002DE7702B900, 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 0x000002DE77032F40, 16 bytes long.
 Data: <&#160;= w&#222;           > A0 3D 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002DE7702C0E0, 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 0x000002DE77032E00, 16 bytes long.
 Data: <&#232;< w&#222;           > E8 3C 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002DE77032C20, 16 bytes long.
 Data: <&#192;< w&#222;           > C0 3C 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002DE77033260, 16 bytes long.
 Data: < < w&#222;           > 98 3C 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002DE77033580, 16 bytes long.
 Data: <p< w&#222;           > 70 3C 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002DE77032D10, 16 bytes long.
 Data: <H< w&#222;           > 48 3C 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002DE77032DB0, 16 bytes long.
 Data: < < w&#222;           > 20 3C 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002DE77032CC0, 16 bytes long.
 Data: <0  w&#222;           > 30 13 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002DE77031330, 40 bytes long.
 Data: <&#192;, w&#222;   &#144;  w&#222;   > C0 2C 03 77 DE 02 00 00 90 10 03 77 DE 02 00 00 
{252} normal block at 0x000002DE77033670, 16 bytes long.
 Data: < < w&#222;           > 00 3C 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002DE770332B0, 16 bytes long.
 Data: <&#216;; w&#222;           > D8 3B 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002DE7702BA20, 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 0x000002DE770338F0, 16 bytes long.
 Data: <&#176;; w&#222;           > B0 3B 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000002DE77033BB0, 992 bytes long.
 Data: <&#240;8 w&#222;    &#186; w&#222;   > F0 38 03 77 DE 02 00 00 20 BA 02 77 DE 02 00 00 
{84} normal block at 0x000002DE7702BD20, 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 0x000002DE77026990, 16 bytes long.
 Data: <P  w&#222;           > 50 12 03 77 DE 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002DE77031250, 40 bytes long.
 Data: <&#144;i w&#222;    &#189; w&#222;   > 90 69 02 77 DE 02 00 00 20 BD 02 77 DE 02 00 00 
{61} normal block at 0x000002DE77026A30, 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 0x000002DE770268F0, 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 0x000002DE77026D00, 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 0x000002DE77026D50, 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 0x000002DE77026B20, 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 0x000002DE77027570, 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 0x000002DE77026F30, 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 0x000002DE77026AD0, 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 0x000002DE77026940, 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 0x000002DE770270C0, 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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