Task 38608124

Name p38_A22_A16_r0_5-QUICO_ATM_OpenFF_p38-0-6-RND6068_0
Workunit 31561542
Created 14 Apr 2026, 15:08:54 UTC
Sent 14 Apr 2026, 15:16:25 UTC
Report deadline 19 Apr 2026, 15:16:25 UTC
Received 15 Apr 2026, 19:18:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627928
Run time 7 hours 14 min 46 sec
CPU time 7 hours 14 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,055.13 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 679.23 MB
Peak swap size 13.13 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:53:36 (13940): wrapper (7.9.26016): starting
13:53:36 (13940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A16_0.pdb
QB_A22_A16_0.xml
QB_A22_A16.inpcrd
QB_A22_A16_input.yaml
QB_A22_A16.pdb
QB_A22_A16.prmtop
QB_A22_A16_sys.xml
run.bat
run.sh
13:53:45 (13940): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:53:45 (13940): 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
21:17:57 (13940): C:/Windows/system32/cmd.exe exited; CPU time 26086.265625
21:17:57 (13940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 441632035 bytes.
Dumping objects ->
{3835217} normal block at 0x000002217CFBAF20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000002217CF95030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000002217CF94FC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835184} normal block at 0x000002217CF94F50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000002217CF950A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835142} normal block at 0x000002217EDE8280, 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) : {3835129} normal block at 0x000002217CF8E2E0, 8 bytes long.
 Data: <  K}!   > 00 00 4B 7D 21 02 00 00 
{3833965} normal block at 0x000002217CF8DE80, 8 bytes long.
 Data: <p&#219;&#247;|!   > 70 DB F7 7C 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002217CF81AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002217CF81F30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002217CF95FD0, 16 bytes long.
 Data: <hm&#249;|!           > 68 6D F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002217CF96980, 16 bytes long.
 Data: <@m&#249;|!           > 40 6D F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002217CF8FB00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002217CF96070, 16 bytes long.
 Data: < m&#249;|!           > 18 6D F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002217CF95B20, 16 bytes long.
 Data: <&#240;l&#249;|!           > F0 6C F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002217CF95F80, 16 bytes long.
 Data: <&#200;l&#249;|!           > C8 6C F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002217CF96930, 16 bytes long.
 Data: <&#160;l&#249;|!           > A0 6C F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002217CF95180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002217CF96840, 16 bytes long.
 Data: <&#200;-&#248;|!           > C8 2D F8 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002217CF90700, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002217CF95CB0, 16 bytes long.
 Data: <&#160;-&#248;|!           > A0 2D F8 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002217CF96020, 16 bytes long.
 Data: <x-&#248;|!           > 78 2D F8 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002217CF95E40, 16 bytes long.
 Data: <P-&#248;|!           > 50 2D F8 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002217CF967A0, 16 bytes long.
 Data: <(-&#248;|!           > 28 2D F8 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002217CF96700, 16 bytes long.
 Data: < -&#248;|!           > 00 2D F8 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002217CF95C60, 16 bytes long.
 Data: <&#216;,&#248;|!           > D8 2C F8 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002217CF90580, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002217CF96390, 16 bytes long.
 Data: <&#176;,&#248;|!           > B0 2C F8 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002217CF82CB0, 320 bytes long.
 Data: < c&#249;|!     &#249;|!   > 90 63 F9 7C 21 02 00 00 80 05 F9 7C 21 02 00 00 
{278} normal block at 0x000002217CF95F30, 16 bytes long.
 Data: < l&#249;|!           > 80 6C F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002217CF95E90, 16 bytes long.
 Data: <Xl&#249;|!           > 58 6C F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002217CF8FF20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002217CF96430, 16 bytes long.
 Data: <0l&#249;|!           > 30 6C F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002217CF8FEC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002217CF95B70, 16 bytes long.
 Data: <xk&#249;|!           > 78 6B F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002217CF95DF0, 16 bytes long.
 Data: <Pk&#249;|!           > 50 6B F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002217CF95DA0, 16 bytes long.
 Data: <(k&#249;|!           > 28 6B F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002217CF96890, 16 bytes long.
 Data: < k&#249;|!           > 00 6B F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002217CF95D50, 16 bytes long.
 Data: <&#216;j&#249;|!           > D8 6A F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002217CF95C10, 16 bytes long.
 Data: <&#176;j&#249;|!           > B0 6A F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002217CF963E0, 16 bytes long.
 Data: < T&#249;|!           > 20 54 F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002217CF95420, 40 bytes long.
 Data: <&#224;c&#249;|!    &#130;&#222;~!   > E0 63 F9 7C 21 02 00 00 80 82 DE 7E 21 02 00 00 
{264} normal block at 0x000002217CF969D0, 16 bytes long.
 Data: < j&#249;|!           > 90 6A F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002217CF966B0, 16 bytes long.
 Data: <hj&#249;|!           > 68 6A F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002217CF90520, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002217CF96660, 16 bytes long.
 Data: <@j&#249;|!           > 40 6A F9 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002217CF96A40, 992 bytes long.
 Data: <`f&#249;|!     &#249;|!   > 60 66 F9 7C 21 02 00 00 20 05 F9 7C 21 02 00 00 
{96} normal block at 0x000002217CF8FFE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002217CF8E0B0, 16 bytes long.
 Data: <@&#215;&#247;|!           > 40 D7 F7 7C 21 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002217CF7D740, 40 bytes long.
 Data: <&#176;&#224;&#248;|!   &#224;&#255;&#248;|!   > B0 E0 F8 7C 21 02 00 00 E0 FF F8 7C 21 02 00 00 
{73} normal block at 0x000002217CF8E290, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 1A 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002217CF8DCA0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 1A 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002217CF8DB10, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 17 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002217CF8D7F0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 17 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002217CF8DC00, 16 bytes long.
 Data: <P   &#246;           > 50 04 17 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002217CF8D5C0, 16 bytes long.
 Data: <0   &#246;           > 30 04 17 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002217CF8E010, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 17 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002217CF8D980, 16 bytes long.
 Data: <    &#246;           > 10 04 17 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002217CF8D660, 16 bytes long.
 Data: <p   &#246;           > 70 04 17 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002217CF8E240, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 15 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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