Task 38625323

Name p38_A05_A13_r0_1-QUICO_ATM_OpenFF_p38-4-6-RND4417_1
Workunit 31570076
Created 23 Apr 2026, 14:14:43 UTC
Sent 23 Apr 2026, 14:14:44 UTC
Report deadline 28 Apr 2026, 14:14:44 UTC
Received 23 Apr 2026, 20:18:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 5 hours 59 min 13 sec
CPU time 5 hours 59 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 653.25 MB
Peak swap size 12.86 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:17:15 (25488): wrapper (7.9.26016): starting
09:17:15 (25488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
09:17:16 (25488): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:17:16 (25488): 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\2\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\2\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
15:15:02 (25488): C:/Windows/system32/cmd.exe exited; CPU time 21553.046875
15:15:02 (25488): 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: 329930615 bytes.
Dumping objects ->
{3835231} normal block at 0x000001C3E31CD0D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001C3E31CCB90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001C3E31CC5E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000001C3E15547C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001C3E1554EC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000001C3E321B1A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000001C3E322EB50, 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) : {3835142} normal block at 0x000001C3E154D350, 8 bytes long.
 Data: <  N&#225;&#195;   > 00 00 4E E1 C3 01 00 00 
{3834540} normal block at 0x000001C3E322ED60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001C3E154D850, 8 bytes long.
 Data: < &#151;[&#225;&#195;   > 10 97 5B E1 C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C3E15409C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C3E15423D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001C3E1555470, 16 bytes long.
 Data: <&#184;fU&#225;&#195;           > B8 66 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C3E15559C0, 16 bytes long.
 Data: < fU&#225;&#195;           > 90 66 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C3E15513E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001C3E1555CE0, 16 bytes long.
 Data: <hfU&#225;&#195;           > 68 66 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C3E1555EC0, 16 bytes long.
 Data: <@fU&#225;&#195;           > 40 66 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C3E1556000, 16 bytes long.
 Data: < fU&#225;&#195;           > 18 66 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C3E1555560, 16 bytes long.
 Data: <&#240;eU&#225;&#195;           > F0 65 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C3E1554D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001C3E1555920, 16 bytes long.
 Data: <H T&#225;&#195;           > 48 07 54 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C3E1550900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001C3E15560A0, 16 bytes long.
 Data: <  T&#225;&#195;           > 20 07 54 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C3E1556190, 16 bytes long.
 Data: <&#248; T&#225;&#195;           > F8 06 54 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C3E1555D30, 16 bytes long.
 Data: <&#208; T&#225;&#195;           > D0 06 54 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C3E1556280, 16 bytes long.
 Data: <&#168; T&#225;&#195;           > A8 06 54 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C3E1555C40, 16 bytes long.
 Data: <  T&#225;&#195;           > 80 06 54 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C3E15557E0, 16 bytes long.
 Data: <X T&#225;&#195;           > 58 06 54 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C3E1550E40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001C3E15553D0, 16 bytes long.
 Data: <0 T&#225;&#195;           > 30 06 54 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C3E1540630, 320 bytes long.
 Data: <&#208;SU&#225;&#195;   @ U&#225;&#195;   > D0 53 55 E1 C3 01 00 00 40 0E 55 E1 C3 01 00 00 
{275} normal block at 0x000001C3E1555600, 16 bytes long.
 Data: <&#208;eU&#225;&#195;           > D0 65 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C3E1555880, 16 bytes long.
 Data: <&#168;eU&#225;&#195;           > A8 65 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C3E1550D20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001C3E1555D80, 16 bytes long.
 Data: < eU&#225;&#195;           > 80 65 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C3E1551140, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001C3E1555740, 16 bytes long.
 Data: <&#200;dU&#225;&#195;           > C8 64 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C3E1556050, 16 bytes long.
 Data: <&#160;dU&#225;&#195;           > A0 64 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C3E15562D0, 16 bytes long.
 Data: <xdU&#225;&#195;           > 78 64 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C3E1555E70, 16 bytes long.
 Data: <PdU&#225;&#195;           > 50 64 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C3E1555AB0, 16 bytes long.
 Data: <(dU&#225;&#195;           > 28 64 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C3E1555E20, 16 bytes long.
 Data: < dU&#225;&#195;           > 00 64 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C3E15556F0, 16 bytes long.
 Data: <@KU&#225;&#195;           > 40 4B 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C3E1554B40, 40 bytes long.
 Data: <&#240;VU&#225;&#195;   &#160;&#177;!&#227;&#195;   > F0 56 55 E1 C3 01 00 00 A0 B1 21 E3 C3 01 00 00 
{261} normal block at 0x000001C3E1556140, 16 bytes long.
 Data: <&#224;cU&#225;&#195;           > E0 63 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C3E1555970, 16 bytes long.
 Data: <&#184;cU&#225;&#195;           > B8 63 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C3E15508A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001C3E1555A60, 16 bytes long.
 Data: < cU&#225;&#195;           > 90 63 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C3E1556390, 992 bytes long.
 Data: <`ZU&#225;&#195;   &#160; U&#225;&#195;   > 60 5A 55 E1 C3 01 00 00 A0 08 55 E1 C3 01 00 00 
{93} normal block at 0x000001C3E1550BA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001C3E154D5D0, 16 bytes long.
 Data: <PNU&#225;&#195;           > 50 4E 55 E1 C3 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C3E1554E50, 40 bytes long.
 Data: <&#208;&#213;T&#225;&#195;   &#160; U&#225;&#195;   > D0 D5 54 E1 C3 01 00 00 A0 0B 55 E1 C3 01 00 00 
{70} normal block at 0x000001C3E154D8F0, 16 bytes long.
 Data: < &#234;oh&#247;           > 80 EA 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C3E154DB20, 16 bytes long.
 Data: <@&#233;oh&#247;           > 40 E9 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C3E154D260, 16 bytes long.
 Data: <&#248;Wlh&#247;           > F8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C3E154D120, 16 bytes long.
 Data: <&#216;Wlh&#247;           > D8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C3E154D210, 16 bytes long.
 Data: <P lh&#247;           > 50 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C3E154D3A0, 16 bytes long.
 Data: <0 lh&#247;           > 30 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C3E154DF30, 16 bytes long.
 Data: <&#224; lh&#247;           > E0 02 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C3E154DAD0, 16 bytes long.
 Data: <  lh&#247;           > 10 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C3E154DA80, 16 bytes long.
 Data: <p lh&#247;           > 70 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C3E154D300, 16 bytes long.
 Data: < &#192;jh&#247;           > 18 C0 6A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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