Task 38645057

Name BACE_A29_A10_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND9769_1
Workunit 31589467
Created 12 May 2026, 3:46:05 UTC
Sent 12 May 2026, 3:46:09 UTC
Report deadline 17 May 2026, 3:46:09 UTC
Received 13 May 2026, 13:54:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650754
Run time 13 hours 57 min 37 sec
CPU time 13 hours 57 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,336.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 629.16 MB
Peak swap size 9.72 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:07:33 (9264): wrapper (7.9.26016): starting
01:07:33 (9264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A10_0.pdb
QB_A29_A10_0.xml
QB_A29_A10.inpcrd
QB_A29_A10_input.yaml
QB_A29_A10.pdb
QB_A29_A10.prmtop
QB_A29_A10_sys.xml
run.bat
run.sh
01:07:34 (9264): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:07:34 (9264): 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:\BOINCdata\slots\1\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:\BOINCdata\slots\1\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
14:50:43 (9264): C:/Windows/system32/cmd.exe exited; CPU time 50257.687500
14:50:43 (9264): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 546356145 bytes.
Dumping objects ->
{3835229} normal block at 0x0000029303A37120, 48 bytes long.
 Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835218} normal block at 0x0000029305721940, 32 bytes long.
 Data: <HOME=C:\BOINCdat> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835207} normal block at 0x0000029305721B80, 32 bytes long.
 Data: <TMP=C:\BOINCdata> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 61 
{3835196} normal block at 0x0000029305722120, 32 bytes long.
 Data: <TEMP=C:\BOINCdat> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835185} normal block at 0x0000029305721A60, 32 bytes long.
 Data: <TMPDIR=C:\BOINCd> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 64 
{3835154} normal block at 0x0000029303A36B00, 48 bytes long.
 Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835143} normal block at 0x0000029305681CF0, 180 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) : {3835140} normal block at 0x0000029303A079C0, 8 bytes long.
 Data: <    &#147;   > 00 00 98 03 93 02 00 00 
{3834543} normal block at 0x0000029305681B10, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000029303A071A0, 8 bytes long.
 Data: < %s &#147;   > 20 25 73 05 93 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000029303A121C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000293039FD870, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000029303A13BB0, 16 bytes long.
 Data: <&#248;C&#161; &#147;           > F8 43 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029303A13430, 16 bytes long.
 Data: <&#208;C&#161; &#147;           > D0 43 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029303A0EB10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000029303A13A70, 16 bytes long.
 Data: <&#168;C&#161; &#147;           > A8 43 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029303A13A20, 16 bytes long.
 Data: < C&#161; &#147;           > 80 43 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029303A13DE0, 16 bytes long.
 Data: <XC&#161; &#147;           > 58 43 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029303A133E0, 16 bytes long.
 Data: <0C&#161; &#147;           > 30 43 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029303A0C230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000029303A13750, 16 bytes long.
 Data: <H&#208;&#160; &#147;           > 48 D0 A0 03 93 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029303A0EC90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000029303A139D0, 16 bytes long.
 Data: < &#208;&#160; &#147;           > 20 D0 A0 03 93 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029303A131B0, 16 bytes long.
 Data: <&#248;&#207;&#160; &#147;           > F8 CF A0 03 93 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029303A13ED0, 16 bytes long.
 Data: <&#208;&#207;&#160; &#147;           > D0 CF A0 03 93 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029303A13660, 16 bytes long.
 Data: <&#168;&#207;&#160; &#147;           > A8 CF A0 03 93 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029303A13CF0, 16 bytes long.
 Data: < &#207;&#160; &#147;           > 80 CF A0 03 93 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029303A13610, 16 bytes long.
 Data: <X&#207;&#160; &#147;           > 58 CF A0 03 93 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029303A0EE10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000029303A132A0, 16 bytes long.
 Data: <0&#207;&#160; &#147;           > 30 CF A0 03 93 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029303A0CF30, 320 bytes long.
 Data: <&#160;2&#161; &#147;    &#238;&#160; &#147;   > A0 32 A1 03 93 02 00 00 10 EE A0 03 93 02 00 00 
{269} normal block at 0x0000029303A13980, 16 bytes long.
 Data: < C&#161; &#147;           > 10 43 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029303A135C0, 16 bytes long.
 Data: <&#232;B&#161; &#147;           > E8 42 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029303A0E690, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000029303A136B0, 16 bytes long.
 Data: <&#192;B&#161; &#147;           > C0 42 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029303A0EAB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000029303A13340, 16 bytes long.
 Data: < B&#161; &#147;           > 08 42 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029303A13930, 16 bytes long.
 Data: <&#224;A&#161; &#147;           > E0 41 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029303A13AC0, 16 bytes long.
 Data: <&#184;A&#161; &#147;           > B8 41 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029303A13480, 16 bytes long.
 Data: < A&#161; &#147;           > 90 41 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029303A14060, 16 bytes long.
 Data: <hA&#161; &#147;           > 68 41 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029303A138E0, 16 bytes long.
 Data: <@A&#161; &#147;           > 40 41 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029303A13F70, 16 bytes long.
 Data: < &#199;&#160; &#147;           > 00 C7 A0 03 93 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029303A0C700, 40 bytes long.
 Data: <p?&#161; &#147;    k&#163; &#147;   > 70 3F A1 03 93 02 00 00 00 6B A3 03 93 02 00 00 
{255} normal block at 0x0000029303A13520, 16 bytes long.
 Data: < A&#161; &#147;           > 20 41 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029303A13700, 16 bytes long.
 Data: <&#248;@&#161; &#147;           > F8 40 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000029303A0E630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000029303A13840, 16 bytes long.
 Data: <&#208;@&#161; &#147;           > D0 40 A1 03 93 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000029303A140D0, 992 bytes long.
 Data: <@8&#161; &#147;   0&#230;&#160; &#147;   > 40 38 A1 03 93 02 00 00 30 E6 A0 03 93 02 00 00 
{87} normal block at 0x0000029303A0E210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000029303A07BA0, 16 bytes long.
 Data: <P&#200;&#160; &#147;           > 50 C8 A0 03 93 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000029303A0C850, 40 bytes long.
 Data: <&#160;{&#160; &#147;    &#226;&#160; &#147;   > A0 7B A0 03 93 02 00 00 10 E2 A0 03 93 02 00 00 
{64} normal block at 0x0000029303A075B0, 16 bytes long.
 Data: < &#234;W&#221;&#247;           > 80 EA 57 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029303A07420, 16 bytes long.
 Data: <@&#233;W&#221;&#247;           > 40 E9 57 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029303A07510, 16 bytes long.
 Data: <&#248;WT&#221;&#247;           > F8 57 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029303A073D0, 16 bytes long.
 Data: <&#216;WT&#221;&#247;           > D8 57 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029303A07E20, 16 bytes long.
 Data: <P T&#221;&#247;           > 50 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029303A07380, 16 bytes long.
 Data: <0 T&#221;&#247;           > 30 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029303A074C0, 16 bytes long.
 Data: <&#224; T&#221;&#247;           > E0 02 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029303A07D80, 16 bytes long.
 Data: <  T&#221;&#247;           > 10 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029303A07290, 16 bytes long.
 Data: <p T&#221;&#247;           > 70 04 54 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000029303A080F0, 16 bytes long.
 Data: < &#192;R&#221;&#247;           > 18 C0 52 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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