Task 38620866

Name p38_A17_A08_r0_1-QUICO_ATM_OpenFF_p38-3-6-RND7740_0
Workunit 31571966
Created 19 Apr 2026, 13:03:53 UTC
Sent 19 Apr 2026, 13:03:58 UTC
Report deadline 24 Apr 2026, 13:03:58 UTC
Received 20 Apr 2026, 23:23:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651854
Run time 5 hours 52 min 52 sec
CPU time 5 hours 52 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.38 MB
Peak swap size 6.83 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:33:30 (2196): wrapper (7.9.26016): starting
19:33:30 (2196): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A08_0.pdb
QB_A17_A08_0.xml
QB_A17_A08.inpcrd
QB_A17_A08_input.yaml
QB_A17_A08.pdb
QB_A17_A08.prmtop
QB_A17_A08_sys.xml
run.bat
run.sh
19:33:34 (2196): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:33:34 (2196): 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
01:23:05 (2196): C:/Windows/system32/cmd.exe exited; CPU time 21172.453125
01:23:05 (2196): 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: 265570415 bytes.
Dumping objects ->
{3835358} normal block at 0x0000018EB50D18D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835347} normal block at 0x0000018EB50852A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x0000018EB50851C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835325} normal block at 0x0000018EB5085150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835314} normal block at 0x0000018EB5085070, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835283} normal block at 0x0000018EB6D89910, 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) : {3835270} normal block at 0x0000018EB507D670, 8 bytes long.
 Data: <  R&#181;&#142;   > 00 00 52 B5 8E 01 00 00 
{3833955} normal block at 0x0000018EB507E390, 8 bytes long.
 Data: <@N&#222;&#182;&#142;   > 40 4E DE B6 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018EB5071550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018EB5071F30, 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 0x0000018EB50864C0, 16 bytes long.
 Data: <&#168;m &#181;&#142;           > A8 6D 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018EB5085F20, 16 bytes long.
 Data: < m &#181;&#142;           > 80 6D 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018EB5080630, 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 0x0000018EB5085F70, 16 bytes long.
 Data: <Xm &#181;&#142;           > 58 6D 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018EB50868D0, 16 bytes long.
 Data: <0m &#181;&#142;           > 30 6D 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018EB5085CA0, 16 bytes long.
 Data: < m &#181;&#142;           > 08 6D 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018EB5085CF0, 16 bytes long.
 Data: <&#224;l &#181;&#142;           > E0 6C 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018EB50854D0, 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 0x0000018EB5085BB0, 16 bytes long.
 Data: <&#216;  &#181;&#142;           > D8 08 07 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018EB5080450, 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 0x0000018EB5086470, 16 bytes long.
 Data: <&#176;  &#181;&#142;           > B0 08 07 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018EB5086420, 16 bytes long.
 Data: <   &#181;&#142;           > 88 08 07 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018EB5086100, 16 bytes long.
 Data: <`  &#181;&#142;           > 60 08 07 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018EB50861A0, 16 bytes long.
 Data: <8  &#181;&#142;           > 38 08 07 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018EB50863D0, 16 bytes long.
 Data: <   &#181;&#142;           > 10 08 07 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018EB5086060, 16 bytes long.
 Data: <&#232;  &#181;&#142;           > E8 07 07 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018EB50801B0, 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 0x0000018EB5085C50, 16 bytes long.
 Data: <&#192;  &#181;&#142;           > C0 07 07 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018EB50707C0, 320 bytes long.
 Data: <P\ &#181;&#142;   &#176;  &#181;&#142;   > 50 5C 08 B5 8E 01 00 00 B0 01 08 B5 8E 01 00 00 
{273} normal block at 0x0000018EB5086A10, 16 bytes long.
 Data: <&#192;l &#181;&#142;           > C0 6C 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018EB5086150, 16 bytes long.
 Data: < l &#181;&#142;           > 98 6C 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018EB507F790, 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 0x0000018EB5086330, 16 bytes long.
 Data: <pl &#181;&#142;           > 70 6C 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018EB507FB50, 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 0x0000018EB5085B60, 16 bytes long.
 Data: <&#184;k &#181;&#142;           > B8 6B 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018EB5086830, 16 bytes long.
 Data: < k &#181;&#142;           > 90 6B 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018EB5085ED0, 16 bytes long.
 Data: <hk &#181;&#142;           > 68 6B 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018EB5085E80, 16 bytes long.
 Data: <@k &#181;&#142;           > 40 6B 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018EB5085B10, 16 bytes long.
 Data: < k &#181;&#142;           > 18 6B 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018EB5085AC0, 16 bytes long.
 Data: <&#240;j &#181;&#142;           > F0 6A 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018EB5086290, 16 bytes long.
 Data: <@U &#181;&#142;           > 40 55 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018EB5085540, 40 bytes long.
 Data: < b &#181;&#142;     &#216;&#182;&#142;   > 90 62 08 B5 8E 01 00 00 10 99 D8 B6 8E 01 00 00 
{259} normal block at 0x0000018EB5086560, 16 bytes long.
 Data: <&#208;j &#181;&#142;           > D0 6A 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018EB5085FC0, 16 bytes long.
 Data: <&#168;j &#181;&#142;           > A8 6A 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018EB50803F0, 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 0x0000018EB5086240, 16 bytes long.
 Data: < j &#181;&#142;           > 80 6A 08 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018EB5086A80, 992 bytes long.
 Data: <@b &#181;&#142;   &#240;  &#181;&#142;   > 40 62 08 B5 8E 01 00 00 F0 03 08 B5 8E 01 00 00 
{91} normal block at 0x0000018EB5080570, 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 0x0000018EB507D580, 16 bytes long.
 Data: <&#224;&#239; &#181;&#142;           > E0 EF 06 B5 8E 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000018EB506EFE0, 40 bytes long.
 Data: < &#213; &#181;&#142;   p  &#181;&#142;   > 80 D5 07 B5 8E 01 00 00 70 05 08 B5 8E 01 00 00 
{68} normal block at 0x0000018EB507DDF0, 16 bytes long.
 Data: < &#234;&#215;&#222;&#247;           > 80 EA D7 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018EB507E2F0, 16 bytes long.
 Data: <@&#233;&#215;&#222;&#247;           > 40 E9 D7 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018EB507E340, 16 bytes long.
 Data: <&#248;W&#212;&#222;&#247;           > F8 57 D4 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018EB507E160, 16 bytes long.
 Data: <&#216;W&#212;&#222;&#247;           > D8 57 D4 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018EB507D4E0, 16 bytes long.
 Data: <P &#212;&#222;&#247;           > 50 04 D4 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018EB507D9E0, 16 bytes long.
 Data: <0 &#212;&#222;&#247;           > 30 04 D4 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018EB507D8A0, 16 bytes long.
 Data: <&#224; &#212;&#222;&#247;           > E0 02 D4 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018EB507D620, 16 bytes long.
 Data: <  &#212;&#222;&#247;           > 10 04 D4 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018EB507E2A0, 16 bytes long.
 Data: <p &#212;&#222;&#247;           > 70 04 D4 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018EB507DFD0, 16 bytes long.
 Data: < &#192;&#210;&#222;&#247;           > 18 C0 D2 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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