Task 38643787

Name BACE_A07_A30_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND2787_0
Workunit 31589858
Created 7 May 2026, 19:22:05 UTC
Sent 7 May 2026, 19:22:10 UTC
Report deadline 12 May 2026, 19:22:10 UTC
Received 7 May 2026, 23:46:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652359
Run time 4 hours 24 min 12 sec
CPU time 4 hours 24 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,677.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 639.45 MB
Peak swap size 6.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:22:54 (27764): wrapper (7.9.26016): starting
21:22:54 (27764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A30_0.pdb
QB_A07_A30_0.xml
QB_A07_A30.inpcrd
QB_A07_A30_input.yaml
QB_A07_A30.pdb
QB_A07_A30.prmtop
QB_A07_A30_sys.xml
run.bat
run.sh
21:22:55 (27764): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:22:55 (27764): 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\0\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\0\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
01:46:04 (27764): C:/Windows/system32/cmd.exe exited; CPU time 15874.359375
01:46:04 (27764): 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: 307377157 bytes.
Dumping objects ->
{3835567} normal block at 0x000002ABD188D810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000002ABD188D490, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000002ABCFD758D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000002ABCFD75550, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000002ABCFD754E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000002ABD18DBE00, 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) : {3835479} normal block at 0x000002ABCFD6E680, 8 bytes long.
 Data: <   &#208;&#171;   > 00 00 0C D0 AB 02 00 00 
{3833959} normal block at 0x000002ABCFD6E720, 8 bytes long.
 Data: <@&#232;&#142;&#209;&#171;   > 40 E8 8E D1 AB 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002ABCFD71E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002ABCFD66D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002ABCFD766C0, 16 bytes long.
 Data: <8q&#215;&#207;&#171;           > 38 71 D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002ABCFD769E0, 16 bytes long.
 Data: < q&#215;&#207;&#171;           > 10 71 D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002ABCFD6FE70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002ABCFD762B0, 16 bytes long.
 Data: <&#232;p&#215;&#207;&#171;           > E8 70 D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002ABCFD768F0, 16 bytes long.
 Data: <&#192;p&#215;&#207;&#171;           > C0 70 D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002ABCFD76260, 16 bytes long.
 Data: < p&#215;&#207;&#171;           > 98 70 D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002ABCFD76940, 16 bytes long.
 Data: <pp&#215;&#207;&#171;           > 70 70 D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002ABCFD75780, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002ABCFD76210, 16 bytes long.
 Data: <H&#246;&#213;&#207;&#171;           > 48 F6 D5 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002ABCFD702F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002ABCFD76B70, 16 bytes long.
 Data: < &#246;&#213;&#207;&#171;           > 20 F6 D5 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002ABCFD76760, 16 bytes long.
 Data: <&#248;&#245;&#213;&#207;&#171;           > F8 F5 D5 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002ABCFD76620, 16 bytes long.
 Data: <&#208;&#245;&#213;&#207;&#171;           > D0 F5 D5 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002ABCFD763F0, 16 bytes long.
 Data: <&#168;&#245;&#213;&#207;&#171;           > A8 F5 D5 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002ABCFD761C0, 16 bytes long.
 Data: < &#245;&#213;&#207;&#171;           > 80 F5 D5 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002ABCFD76120, 16 bytes long.
 Data: <X&#245;&#213;&#207;&#171;           > 58 F5 D5 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002ABCFD70050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002ABCFD765D0, 16 bytes long.
 Data: <0&#245;&#213;&#207;&#171;           > 30 F5 D5 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002ABCFD5F530, 320 bytes long.
 Data: <&#208;e&#215;&#207;&#171;   P &#215;&#207;&#171;   > D0 65 D7 CF AB 02 00 00 50 00 D7 CF AB 02 00 00 
{275} normal block at 0x000002ABCFD76710, 16 bytes long.
 Data: <Pp&#215;&#207;&#171;           > 50 70 D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002ABCFD768A0, 16 bytes long.
 Data: <(p&#215;&#207;&#171;           > 28 70 D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002ABCFD6FD50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002ABCFD76990, 16 bytes long.
 Data: < p&#215;&#207;&#171;           > 00 70 D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002ABCFD70530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002ABCFD76580, 16 bytes long.
 Data: <Ho&#215;&#207;&#171;           > 48 6F D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002ABCFD75FE0, 16 bytes long.
 Data: < o&#215;&#207;&#171;           > 20 6F D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002ABCFD760D0, 16 bytes long.
 Data: <&#248;n&#215;&#207;&#171;           > F8 6E D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002ABCFD75F90, 16 bytes long.
 Data: <&#208;n&#215;&#207;&#171;           > D0 6E D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002ABCFD76670, 16 bytes long.
 Data: <&#168;n&#215;&#207;&#171;           > A8 6E D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002ABCFD76350, 16 bytes long.
 Data: < n&#215;&#207;&#171;           > 80 6E D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002ABCFD767B0, 16 bytes long.
 Data: <&#192;U&#215;&#207;&#171;           > C0 55 D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002ABCFD755C0, 40 bytes long.
 Data: <&#176;g&#215;&#207;&#171;    &#190; &#209;&#171;   > B0 67 D7 CF AB 02 00 00 00 BE 8D D1 AB 02 00 00 
{261} normal block at 0x000002ABCFD76080, 16 bytes long.
 Data: <`n&#215;&#207;&#171;           > 60 6E D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002ABCFD76030, 16 bytes long.
 Data: <8n&#215;&#207;&#171;           > 38 6E D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002ABCFD704D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002ABCFD75F40, 16 bytes long.
 Data: < n&#215;&#207;&#171;           > 10 6E D7 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002ABCFD76E10, 992 bytes long.
 Data: <@_&#215;&#207;&#171;   &#208; &#215;&#207;&#171;   > 40 5F D7 CF AB 02 00 00 D0 04 D7 CF AB 02 00 00 
{93} normal block at 0x000002ABCFD6FB70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002ABCFD6D960, 16 bytes long.
 Data: <&#192;&#241;&#213;&#207;&#171;           > C0 F1 D5 CF AB 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002ABCFD5F1C0, 40 bytes long.
 Data: <`&#217;&#214;&#207;&#171;   p&#251;&#214;&#207;&#171;   > 60 D9 D6 CF AB 02 00 00 70 FB D6 CF AB 02 00 00 
{70} normal block at 0x000002ABCFD6E3B0, 16 bytes long.
 Data: < &#234;k&#196;&#247;           > 80 EA 6B C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002ABCFD6E1D0, 16 bytes long.
 Data: <@&#233;k&#196;&#247;           > 40 E9 6B C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002ABCFD6DF00, 16 bytes long.
 Data: <&#248;Wh&#196;&#247;           > F8 57 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002ABCFD6E130, 16 bytes long.
 Data: <&#216;Wh&#196;&#247;           > D8 57 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002ABCFD6E4A0, 16 bytes long.
 Data: <P h&#196;&#247;           > 50 04 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002ABCFD6E360, 16 bytes long.
 Data: <0 h&#196;&#247;           > 30 04 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002ABCFD6E220, 16 bytes long.
 Data: <&#224; h&#196;&#247;           > E0 02 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002ABCFD6D9B0, 16 bytes long.
 Data: <  h&#196;&#247;           > 10 04 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002ABCFD6E6D0, 16 bytes long.
 Data: <p h&#196;&#247;           > 70 04 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002ABCFD6D910, 16 bytes long.
 Data: < &#192;f&#196;&#247;           > 18 C0 66 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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