Task 38609162

Name p38_A34_A11_r0_2-QUICO_ATM_OpenFF_p38-1-6-RND2678_0
Workunit 31562288
Created 14 Apr 2026, 21:25:39 UTC
Sent 14 Apr 2026, 21:25:59 UTC
Report deadline 19 Apr 2026, 21:25:59 UTC
Received 15 Apr 2026, 1:56:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 4 hours 30 min 29 sec
CPU time 4 hours 35 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 627.96 MB
Peak swap size 6.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:31:25 (20892): wrapper (7.9.26016): starting
23:31:25 (20892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A11_0.pdb
QB_A34_A11_0.xml
QB_A34_A11.inpcrd
QB_A34_A11_input.yaml
QB_A34_A11.pdb
QB_A34_A11.prmtop
QB_A34_A11_sys.xml
run.bat
run.sh
23:31:26 (20892): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:31:26 (20892): 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
03:55:51 (20892): C:/Windows/system32/cmd.exe exited; CPU time 16532.312500
03:55:51 (20892): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 208182499 bytes.
Dumping objects ->
{3835214} normal block at 0x000002E8A0331170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002E8A0331410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000002E8A0331250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835181} normal block at 0x000002E8A0331100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x000002E8A0330D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835139} normal block at 0x000002E8A040BB00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835128} normal block at 0x000002E8A0524290, 140 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) : {3835125} normal block at 0x000002E89E8D7D80, 8 bytes long.
 Data: <  &#138;&#158;&#232;   > 00 00 8A 9E E8 02 00 00 
{3834527} normal block at 0x000002E8A0523F50, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002E89E8D75B0, 8 bytes long.
 Data: < WR&#160;&#232;   > 00 57 52 A0 E8 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002E89E8E0D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002E89E8CADC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002E89E8E2920, 16 bytes long.
 Data: <&#232;4&#142;&#158;&#232;           > E8 34 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002E89E8E1E30, 16 bytes long.
 Data: <&#192;4&#142;&#158;&#232;           > C0 34 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002E89E8DDBF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002E89E8E2100, 16 bytes long.
 Data: < 4&#142;&#158;&#232;           > 98 34 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E89E8E20B0, 16 bytes long.
 Data: <p4&#142;&#158;&#232;           > 70 34 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002E89E8E23D0, 16 bytes long.
 Data: <H4&#142;&#158;&#232;           > 48 34 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002E89E8E28D0, 16 bytes long.
 Data: < 4&#142;&#158;&#232;           > 20 34 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E89E8DC160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002E89E8E2880, 16 bytes long.
 Data: <&#248;&#208; &#158;&#232;           > F8 D0 8D 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002E89E8DD9B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002E89E8E2830, 16 bytes long.
 Data: <&#208;&#208; &#158;&#232;           > D0 D0 8D 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002E89E8E2A10, 16 bytes long.
 Data: <&#168;&#208; &#158;&#232;           > A8 D0 8D 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E89E8E1CA0, 16 bytes long.
 Data: < &#208; &#158;&#232;           > 80 D0 8D 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002E89E8E1E80, 16 bytes long.
 Data: <X&#208; &#158;&#232;           > 58 D0 8D 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002E89E8E29C0, 16 bytes long.
 Data: <0&#208; &#158;&#232;           > 30 D0 8D 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002E89E8E2380, 16 bytes long.
 Data: < &#208; &#158;&#232;           > 08 D0 8D 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002E89E8DDB90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002E89E8E2790, 16 bytes long.
 Data: <&#224;&#207; &#158;&#232;           > E0 CF 8D 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002E89E8DCFE0, 320 bytes long.
 Data: < '&#142;&#158;&#232;    &#219; &#158;&#232;   > 90 27 8E 9E E8 02 00 00 90 DB 8D 9E E8 02 00 00 
{268} normal block at 0x000002E89E8E21F0, 16 bytes long.
 Data: < 4&#142;&#158;&#232;           > 00 34 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002E89E8E2B00, 16 bytes long.
 Data: <&#216;3&#142;&#158;&#232;           > D8 33 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E89E8DD350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002E89E8E1F70, 16 bytes long.
 Data: <&#176;3&#142;&#158;&#232;           > B0 33 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E89E8DDE30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002E89E8E2740, 16 bytes long.
 Data: <&#248;2&#142;&#158;&#232;           > F8 32 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002E89E8E1D90, 16 bytes long.
 Data: <&#208;2&#142;&#158;&#232;           > D0 32 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E89E8E26F0, 16 bytes long.
 Data: <&#168;2&#142;&#158;&#232;           > A8 32 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002E89E8E1CF0, 16 bytes long.
 Data: < 2&#142;&#158;&#232;           > 80 32 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002E89E8E24C0, 16 bytes long.
 Data: <X2&#142;&#158;&#232;           > 58 32 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002E89E8E2290, 16 bytes long.
 Data: <02&#142;&#158;&#232;           > 30 32 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002E89E8E2970, 16 bytes long.
 Data: < &#192; &#158;&#232;           > 80 C0 8D 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002E89E8DC080, 40 bytes long.
 Data: <p)&#142;&#158;&#232;    &#187;@&#160;&#232;   > 70 29 8E 9E E8 02 00 00 00 BB 40 A0 E8 02 00 00 
{254} normal block at 0x000002E89E8E2150, 16 bytes long.
 Data: < 2&#142;&#158;&#232;           > 10 32 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002E89E8E2A60, 16 bytes long.
 Data: <&#232;1&#142;&#158;&#232;           > E8 31 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002E89E8DD230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002E89E8E1D40, 16 bytes long.
 Data: <&#192;1&#142;&#158;&#232;           > C0 31 8E 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002E89E8E31C0, 992 bytes long.
 Data: <@ &#142;&#158;&#232;   0&#210; &#158;&#232;   > 40 1D 8E 9E E8 02 00 00 30 D2 8D 9E E8 02 00 00 
{86} normal block at 0x000002E89E8DD8F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002E89E8D7790, 16 bytes long.
 Data: <P&#197; &#158;&#232;           > 50 C5 8D 9E E8 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002E89E8DC550, 40 bytes long.
 Data: < w &#158;&#232;   &#240;&#216; &#158;&#232;   > 90 77 8D 9E E8 02 00 00 F0 D8 8D 9E E8 02 00 00 
{63} normal block at 0x000002E89E8D7BF0, 16 bytes long.
 Data: < &#234;&#150;H&#246;           > 80 EA 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002E89E8D7560, 16 bytes long.
 Data: <@&#233;&#150;H&#246;           > 40 E9 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002E89E8D74C0, 16 bytes long.
 Data: <&#248;W&#147;H&#246;           > F8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002E89E8D7880, 16 bytes long.
 Data: <&#216;W&#147;H&#246;           > D8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002E89E8D7CE0, 16 bytes long.
 Data: <P &#147;H&#246;           > 50 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002E89E8D7920, 16 bytes long.
 Data: <0 &#147;H&#246;           > 30 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002E89E8D7E20, 16 bytes long.
 Data: <&#224; &#147;H&#246;           > E0 02 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002E89E8D7B50, 16 bytes long.
 Data: <  &#147;H&#246;           > 10 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002E89E8D78D0, 16 bytes long.
 Data: <p &#147;H&#246;           > 70 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002E89E8D7240, 16 bytes long.
 Data: < &#192;&#145;H&#246;           > 18 C0 91 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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