Task 38608115

Name p38_A22_A10_r0_3-QUICO_ATM_OpenFF_p38-0-6-RND5065_0
Workunit 31561533
Created 14 Apr 2026, 15:08:34 UTC
Sent 14 Apr 2026, 15:30:15 UTC
Report deadline 19 Apr 2026, 15:30:15 UTC
Received 15 Apr 2026, 6:24:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649780
Run time 6 hours 40 min 44 sec
CPU time 6 hours 14 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,006.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.99 MB
Peak swap size 9.89 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:44:10 (27276): wrapper (7.9.26016): starting
19:44:10 (27276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A10_0.pdb
QB_A22_A10_0.xml
QB_A22_A10.inpcrd
QB_A22_A10_input.yaml
QB_A22_A10.pdb
QB_A22_A10.prmtop
QB_A22_A10_sys.xml
run.bat
run.sh
19:44:11 (27276): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:44:11 (27276): 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\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:\ProgramData\BOINC\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
02:23:41 (27276): C:/Windows/system32/cmd.exe exited; CPU time 22442.531250
02:23:41 (27276): 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: 369286541 bytes.
Dumping objects ->
{3835478} normal block at 0x000001D1E1C37BA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x000001D1DFDE4B30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000001D1DFDE4900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835445} normal block at 0x000001D1DFDE4A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x000001D1DFDE4890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835403} normal block at 0x000001D1E1C48400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835392} normal block at 0x000001D1E1C5E390, 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) : {3835389} normal block at 0x000001D1DFDDD610, 8 bytes long.
 Data: <  '&#224;&#209;   > 00 00 27 E0 D1 01 00 00 
{3834662} normal block at 0x000001D1E1C5E5A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001D1DFDDDBB0, 8 bytes long.
 Data: <&#160;&#213;&#220;&#223;&#209;   > A0 D5 DC DF D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D1DFDD0C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D1DFDD19F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001D1DFDE5E50, 16 bytes long.
 Data: < g&#222;&#223;&#209;           > 88 67 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D1DFDE5D10, 16 bytes long.
 Data: <`g&#222;&#223;&#209;           > 60 67 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D1DFDE0A30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001D1DFDE6080, 16 bytes long.
 Data: <8g&#222;&#223;&#209;           > 38 67 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D1DFDE63F0, 16 bytes long.
 Data: < g&#222;&#223;&#209;           > 10 67 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D1DFDE5AE0, 16 bytes long.
 Data: <&#232;f&#222;&#223;&#209;           > E8 66 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D1DFDE6120, 16 bytes long.
 Data: <&#192;f&#222;&#223;&#209;           > C0 66 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D1DFDE49E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001D1DFDE5810, 16 bytes long.
 Data: <&#248;&#240;&#220;&#223;&#209;           > F8 F0 DC DF D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D1DFDE0730, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001D1DFDE6030, 16 bytes long.
 Data: <&#208;&#240;&#220;&#223;&#209;           > D0 F0 DC DF D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D1DFDE6350, 16 bytes long.
 Data: <&#168;&#240;&#220;&#223;&#209;           > A8 F0 DC DF D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D1DFDE61C0, 16 bytes long.
 Data: < &#240;&#220;&#223;&#209;           > 80 F0 DC DF D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D1DFDE59A0, 16 bytes long.
 Data: <X&#240;&#220;&#223;&#209;           > 58 F0 DC DF D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D1DFDE5630, 16 bytes long.
 Data: <0&#240;&#220;&#223;&#209;           > 30 F0 DC DF D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D1DFDE57C0, 16 bytes long.
 Data: < &#240;&#220;&#223;&#209;           > 08 F0 DC DF D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D1DFDE0A90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001D1DFDE5770, 16 bytes long.
 Data: <&#224;&#239;&#220;&#223;&#209;           > E0 EF DC DF D1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D1DFDCEFE0, 320 bytes long.
 Data: <pW&#222;&#223;&#209;     &#222;&#223;&#209;   > 70 57 DE DF D1 01 00 00 90 0A DE DF D1 01 00 00 
{273} normal block at 0x000001D1DFDE5A90, 16 bytes long.
 Data: <&#160;f&#222;&#223;&#209;           > A0 66 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D1DFDE5F90, 16 bytes long.
 Data: <xf&#222;&#223;&#209;           > 78 66 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D1DFDE0F10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001D1DFDE5540, 16 bytes long.
 Data: <Pf&#222;&#223;&#209;           > 50 66 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D1DFDE0FD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001D1DFDE54F0, 16 bytes long.
 Data: < e&#222;&#223;&#209;           > 98 65 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D1DFDE56D0, 16 bytes long.
 Data: <pe&#222;&#223;&#209;           > 70 65 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D1DFDE5FE0, 16 bytes long.
 Data: <He&#222;&#223;&#209;           > 48 65 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D1DFDE5F40, 16 bytes long.
 Data: < e&#222;&#223;&#209;           > 20 65 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D1DFDE5680, 16 bytes long.
 Data: <&#248;d&#222;&#223;&#209;           > F8 64 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D1DFDE5EF0, 16 bytes long.
 Data: <&#208;d&#222;&#223;&#209;           > D0 64 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D1DFDE5720, 16 bytes long.
 Data: < O&#222;&#223;&#209;           > 90 4F DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D1DFDE4F90, 40 bytes long.
 Data: < W&#222;&#223;&#209;    &#132;&#196;&#225;&#209;   > 20 57 DE DF D1 01 00 00 00 84 C4 E1 D1 01 00 00 
{259} normal block at 0x000001D1DFDE5DB0, 16 bytes long.
 Data: <&#176;d&#222;&#223;&#209;           > B0 64 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D1DFDE5A40, 16 bytes long.
 Data: < d&#222;&#223;&#209;           > 88 64 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D1DFDE0F70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001D1DFDE5EA0, 16 bytes long.
 Data: <`d&#222;&#223;&#209;           > 60 64 DE DF D1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D1DFDE6460, 992 bytes long.
 Data: <&#160;^&#222;&#223;&#209;   p &#222;&#223;&#209;   > A0 5E DE DF D1 01 00 00 70 0F DE DF D1 01 00 00 
{91} normal block at 0x000001D1DFDE0E50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001D1DFDDD520, 16 bytes long.
 Data: <&#192;&#225;&#220;&#223;&#209;           > C0 E1 DC DF D1 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D1DFDCE1C0, 40 bytes long.
 Data: < &#213;&#221;&#223;&#209;   P &#222;&#223;&#209;   > 20 D5 DD DF D1 01 00 00 50 0E DE DF D1 01 00 00 
{68} normal block at 0x000001D1DFDDD3E0, 16 bytes long.
 Data: < &#234;&#186;&#151;&#246;           > 80 EA BA 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D1DFDDD7F0, 16 bytes long.
 Data: <@&#233;&#186;&#151;&#246;           > 40 E9 BA 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D1DFDDD660, 16 bytes long.
 Data: <&#248;W&#183;&#151;&#246;           > F8 57 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D1DFDDDB10, 16 bytes long.
 Data: <&#216;W&#183;&#151;&#246;           > D8 57 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D1DFDDD9D0, 16 bytes long.
 Data: <P &#183;&#151;&#246;           > 50 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D1DFDDDD40, 16 bytes long.
 Data: <0 &#183;&#151;&#246;           > 30 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D1DFDDD2A0, 16 bytes long.
 Data: <&#224; &#183;&#151;&#246;           > E0 02 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D1DFDDD4D0, 16 bytes long.
 Data: <  &#183;&#151;&#246;           > 10 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D1DFDDD2F0, 16 bytes long.
 Data: <p &#183;&#151;&#246;           > 70 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D1DFDDD480, 16 bytes long.
 Data: < &#192;&#181;&#151;&#246;           > 18 C0 B5 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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