Task 38615557

Name p38_2_A27_A09_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND2176_0
Workunit 31567855
Created 17 Apr 2026, 16:51:54 UTC
Sent 17 Apr 2026, 17:27:44 UTC
Report deadline 22 Apr 2026, 17:27:44 UTC
Received 17 Apr 2026, 22:51:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636922
Run time 5 hours 23 min 34 sec
CPU time 5 hours 28 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,984.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.61 MB
Peak swap size 12.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:28:25 (17928): wrapper (7.9.26016): starting
13:28:25 (17928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
13:28:26 (17928): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:28:26 (17928): 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
18:50:39 (17928): C:/Windows/system32/cmd.exe exited; CPU time 19690.968750
18:50:39 (17928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 332441653 bytes.
Dumping objects ->
{3835594} normal block at 0x0000027AF61F1560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835583} normal block at 0x0000027AF61F1410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x0000027AF61F0ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835561} normal block at 0x0000027AF61F0A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835550} normal block at 0x0000027AF61F12C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835519} normal block at 0x0000027AF62F47C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000027AF6307180, 102 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) : {3835505} normal block at 0x0000027AF45CE7C0, 8 bytes long.
 Data: <  &#180;&#244;z   > 00 00 B4 F4 7A 02 00 00 
{3834715} normal block at 0x0000027AF6307A70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000027AF45CEB80, 8 bytes long.
 Data: < 1_&#244;z   > 00 31 5F F4 7A 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000027AF45BE300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000027AF45B8D30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000027AF45CE630, 16 bytes long.
 Data: < &#246;\&#244;z           > 98 F6 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000027AF45CE4A0, 16 bytes long.
 Data: <p&#246;\&#244;z           > 70 F6 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000027AF45C90B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000027AF45CEC70, 16 bytes long.
 Data: <H&#246;\&#244;z           > 48 F6 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027AF45CF2B0, 16 bytes long.
 Data: < &#246;\&#244;z           > 20 F6 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027AF45CF1C0, 16 bytes long.
 Data: <&#248;&#245;\&#244;z           > F8 F5 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027AF45CED10, 16 bytes long.
 Data: <&#208;&#245;\&#244;z           > D0 F5 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027AF45CA850, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000027AF45CEB30, 16 bytes long.
 Data: <&#248;&#167;[&#244;z           > F8 A7 5B F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027AF45C8F90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000027AF45CF0D0, 16 bytes long.
 Data: <&#208;&#167;[&#244;z           > D0 A7 5B F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027AF45CE9A0, 16 bytes long.
 Data: <&#168;&#167;[&#244;z           > A8 A7 5B F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027AF45CF080, 16 bytes long.
 Data: < &#167;[&#244;z           > 80 A7 5B F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027AF45CE860, 16 bytes long.
 Data: <X&#167;[&#244;z           > 58 A7 5B F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027AF45CE400, 16 bytes long.
 Data: <0&#167;[&#244;z           > 30 A7 5B F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027AF45CEFE0, 16 bytes long.
 Data: < &#167;[&#244;z           > 08 A7 5B F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027AF45C8C90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000027AF45CECC0, 16 bytes long.
 Data: <&#224;&#166;[&#244;z           > E0 A6 5B F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027AF45BA6E0, 320 bytes long.
 Data: <&#192;&#236;\&#244;z    &#140;\&#244;z   > C0 EC 5C F4 7A 02 00 00 90 8C 5C F4 7A 02 00 00 
{280} normal block at 0x0000027AF45CEDB0, 16 bytes long.
 Data: <&#176;&#245;\&#244;z           > B0 F5 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027AF45CE450, 16 bytes long.
 Data: < &#245;\&#244;z           > 88 F5 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027AF45C8F30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000027AF45CEA40, 16 bytes long.
 Data: <`&#245;\&#244;z           > 60 F5 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027AF45C9A10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000027AF45CF120, 16 bytes long.
 Data: <&#168;&#244;\&#244;z           > A8 F4 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027AF45CEC20, 16 bytes long.
 Data: < &#244;\&#244;z           > 80 F4 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027AF45CEAE0, 16 bytes long.
 Data: <X&#244;\&#244;z           > 58 F4 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027AF45CE810, 16 bytes long.
 Data: <0&#244;\&#244;z           > 30 F4 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027AF45CF300, 16 bytes long.
 Data: < &#244;\&#244;z           > 08 F4 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027AF45CF260, 16 bytes long.
 Data: <&#224;&#243;\&#244;z           > E0 F3 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027AF45CEF90, 16 bytes long.
 Data: <0&#169;\&#244;z           > 30 A9 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027AF45CA930, 40 bytes long.
 Data: < &#239;\&#244;z   &#192;G/&#246;z   > 90 EF 5C F4 7A 02 00 00 C0 47 2F F6 7A 02 00 00 
{266} normal block at 0x0000027AF45CF170, 16 bytes long.
 Data: <&#192;&#243;\&#244;z           > C0 F3 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027AF45CE720, 16 bytes long.
 Data: < &#243;\&#244;z           > 98 F3 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027AF45C92F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000027AF45CF210, 16 bytes long.
 Data: <p&#243;\&#244;z           > 70 F3 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027AF45CF370, 992 bytes long.
 Data: < &#242;\&#244;z   &#240;&#146;\&#244;z   > 10 F2 5C F4 7A 02 00 00 F0 92 5C F4 7A 02 00 00 
{98} normal block at 0x0000027AF45C9230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000027AF45BB9D0, 16 bytes long.
 Data: <p&#167;\&#244;z           > 70 A7 5C F4 7A 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000027AF45CA770, 40 bytes long.
 Data: <&#208;&#185;[&#244;z   0&#146;\&#244;z   > D0 B9 5B F4 7A 02 00 00 30 92 5C F4 7A 02 00 00 
{75} normal block at 0x0000027AF45BC650, 16 bytes long.
 Data: < &#234;0 &#247;           > 80 EA 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000027AF45BBC50, 16 bytes long.
 Data: <@&#233;0 &#247;           > 40 E9 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000027AF45BC600, 16 bytes long.
 Data: <&#248;W- &#247;           > F8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000027AF45BC5B0, 16 bytes long.
 Data: <&#216;W- &#247;           > D8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027AF45BC560, 16 bytes long.
 Data: <P - &#247;           > 50 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027AF45BBD90, 16 bytes long.
 Data: <0 - &#247;           > 30 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027AF45BC4C0, 16 bytes long.
 Data: <&#224; - &#247;           > E0 02 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027AF45BB8E0, 16 bytes long.
 Data: <  - &#247;           > 10 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027AF45BC290, 16 bytes long.
 Data: <p - &#247;           > 70 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027AF45BC470, 16 bytes long.
 Data: < &#192;+ &#247;           > 18 C0 2B 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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