Task 38635959

Name BACE_A16_A01_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-0-6-RND8152_1
Workunit 31583394
Created 28 Apr 2026, 20:59:37 UTC
Sent 28 Apr 2026, 20:59:40 UTC
Report deadline 3 May 2026, 20:59:40 UTC
Received 29 Apr 2026, 4:45:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 7 hours 44 min 7 sec
CPU time 7 hours 28 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,610.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.36 MB
Peak swap size 8.40 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:01:53 (32252): wrapper (7.9.26016): starting
15:01:53 (32252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A01_0.pdb
QB_A16_A01_0.xml
QB_A16_A01.inpcrd
QB_A16_A01_input.yaml
QB_A16_A01.pdb
QB_A16_A01.prmtop
QB_A16_A01_sys.xml
run.bat
run.sh
15:01:55 (32252): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:01:55 (32252): 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\16\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\16\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
22:43:55 (32252): C:/Windows/system32/cmd.exe exited; CPU time 26925.156250
22:43:55 (32252): 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: 625580133 bytes.
Dumping objects ->
{3835481} normal block at 0x0000025406050740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000025406051460, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x00000254060507B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x0000025406050A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x0000025406051310, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x000002540607D480, 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) : {3835393} normal block at 0x00000254043FE560, 8 bytes long.
 Data: <  &#138; T   > 00 00 8A 04 54 02 00 00 
{3833959} normal block at 0x00000254043FE330, 8 bytes long.
 Data: < H  T   > 00 48 12 06 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000254043F0B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000254043F22B0, 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 0x0000025404406CA0, 16 bytes long.
 Data: < x@ T           > 08 78 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025404407240, 16 bytes long.
 Data: <&#224;w@ T           > E0 77 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025404402390, 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 0x00000254044065C0, 16 bytes long.
 Data: <&#184;w@ T           > B8 77 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000254044070B0, 16 bytes long.
 Data: < w@ T           > 90 77 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025404406BB0, 16 bytes long.
 Data: <hw@ T           > 68 77 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025404406B60, 16 bytes long.
 Data: <@w@ T           > 40 77 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000254044051A0, 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 0x0000025404406B10, 16 bytes long.
 Data: < &#249;> T           > 98 F9 3E 04 54 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025404402750, 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 0x0000025404406570, 16 bytes long.
 Data: <p&#249;> T           > 70 F9 3E 04 54 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025404406AC0, 16 bytes long.
 Data: <H&#249;> T           > 48 F9 3E 04 54 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025404406A70, 16 bytes long.
 Data: < &#249;> T           > 20 F9 3E 04 54 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025404406A20, 16 bytes long.
 Data: <&#248;&#248;> T           > F8 F8 3E 04 54 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025404406FC0, 16 bytes long.
 Data: <&#208;&#248;> T           > D0 F8 3E 04 54 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025404406610, 16 bytes long.
 Data: <&#168;&#248;> T           > A8 F8 3E 04 54 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000254044022D0, 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 0x0000025404406F70, 16 bytes long.
 Data: < &#248;> T           > 80 F8 3E 04 54 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000254043EF880, 320 bytes long.
 Data: <po@ T   &#208;"@ T   > 70 6F 40 04 54 02 00 00 D0 22 40 04 54 02 00 00 
{275} normal block at 0x0000025404406D90, 16 bytes long.
 Data: < w@ T           > 20 77 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000254044069D0, 16 bytes long.
 Data: <&#248;v@ T           > F8 76 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025404401C10, 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 0x0000025404407150, 16 bytes long.
 Data: <&#208;v@ T           > D0 76 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025404402270, 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 0x0000025404406520, 16 bytes long.
 Data: < v@ T           > 18 76 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025404406930, 16 bytes long.
 Data: <&#240;u@ T           > F0 75 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000254044067A0, 16 bytes long.
 Data: <&#200;u@ T           > C8 75 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000254044066B0, 16 bytes long.
 Data: <&#160;u@ T           > A0 75 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025404407290, 16 bytes long.
 Data: <xu@ T           > 78 75 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025404406890, 16 bytes long.
 Data: <Pu@ T           > 50 75 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025404407380, 16 bytes long.
 Data: <0Q@ T           > 30 51 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025404405130, 40 bytes long.
 Data: < s@ T    &#212;  T   > 80 73 40 04 54 02 00 00 80 D4 07 06 54 02 00 00 
{261} normal block at 0x0000025404407330, 16 bytes long.
 Data: <0u@ T           > 30 75 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025404406C50, 16 bytes long.
 Data: < u@ T           > 08 75 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025404402870, 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 0x0000025404406C00, 16 bytes long.
 Data: <&#224;t@ T           > E0 74 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000254044074E0, 992 bytes long.
 Data: < l@ T   p(@ T   > 00 6C 40 04 54 02 00 00 70 28 40 04 54 02 00 00 
{93} normal block at 0x0000025404402030, 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 0x00000254043FE060, 16 bytes long.
 Data: <@M@ T           > 40 4D 40 04 54 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025404404D40, 40 bytes long.
 Data: <`&#224;? T   0 @ T   > 60 E0 3F 04 54 02 00 00 30 20 40 04 54 02 00 00 
{70} normal block at 0x00000254043FEB00, 16 bytes long.
 Data: < &#234;4 &#246;           > 80 EA 34 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000254043FEEC0, 16 bytes long.
 Data: <@&#233;4 &#246;           > 40 E9 34 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000254043FED30, 16 bytes long.
 Data: <&#248;W1 &#246;           > F8 57 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000254043FEAB0, 16 bytes long.
 Data: <&#216;W1 &#246;           > D8 57 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000254043FE100, 16 bytes long.
 Data: <P 1 &#246;           > 50 04 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000254043FE880, 16 bytes long.
 Data: <0 1 &#246;           > 30 04 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000254043FEF10, 16 bytes long.
 Data: <&#224; 1 &#246;           > E0 02 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000254043FEA10, 16 bytes long.
 Data: <  1 &#246;           > 10 04 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000254043FE650, 16 bytes long.
 Data: <p 1 &#246;           > 70 04 31 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000254043FE3D0, 16 bytes long.
 Data: < &#192;/ &#246;           > 18 C0 2F 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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