Task 38635215

Name p38_3_A27_A17_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-0-6-RND4646_0
Workunit 31583690
Created 28 Apr 2026, 12:54:03 UTC
Sent 28 Apr 2026, 13:05:02 UTC
Report deadline 3 May 2026, 13:05:02 UTC
Received 29 Apr 2026, 10:42:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631001
Run time 9 hours 34 min 50 sec
CPU time 9 hours 4 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,077.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.48 MB
Peak swap size 8.43 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:09:37 (33200): wrapper (7.9.26016): starting
21:09:37 (33200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A17_0.pdb
QB_A27_A17_0.xml
QB_A27_A17.inpcrd
QB_A27_A17_input.yaml
QB_A27_A17.pdb
QB_A27_A17.prmtop
QB_A27_A17_sys.xml
run.bat
run.sh
21:09:38 (33200): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:09:38 (33200): 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\5\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\5\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
06:41:54 (33200): C:/Windows/system32/cmd.exe exited; CPU time 32658.531250
06:41:54 (33200): 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: 576128483 bytes.
Dumping objects ->
{3835430} normal block at 0x000001F0232B33D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000001F0216E6B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000001F0216E6AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835397} normal block at 0x000001F0216E6A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x000001F0216E69D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835355} normal block at 0x000001F02332B160, 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) : {3835342} normal block at 0x000001F0216DD6B0, 8 bytes long.
 Data: <  D#&#240;   > 00 00 44 23 F0 01 00 00 
{3833959} normal block at 0x000001F0216DD610, 8 bytes long.
 Data: <p&#214;l!&#240;   > 70 D6 6C 21 F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F0216D0E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F0216D1D90, 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 0x000001F0216E77C0, 16 bytes long.
 Data: <H n!&#240;           > 48 81 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F0216E7770, 16 bytes long.
 Data: <  n!&#240;           > 20 81 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F0216E0A80, 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 0x000001F0216E72C0, 16 bytes long.
 Data: <&#248; n!&#240;           > F8 80 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F0216E74A0, 16 bytes long.
 Data: <&#208; n!&#240;           > D0 80 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F0216E7720, 16 bytes long.
 Data: <&#168; n!&#240;           > A8 80 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F0216E7A40, 16 bytes long.
 Data: <  n!&#240;           > 80 80 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F0216E6C70, 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 0x000001F0216E70E0, 16 bytes long.
 Data: <&#168; m!&#240;           > A8 06 6D 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F0216E13E0, 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 0x000001F0216E7360, 16 bytes long.
 Data: <  m!&#240;           > 80 06 6D 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F0216E7900, 16 bytes long.
 Data: <X m!&#240;           > 58 06 6D 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F0216E7450, 16 bytes long.
 Data: <0 m!&#240;           > 30 06 6D 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F0216E75E0, 16 bytes long.
 Data: <  m!&#240;           > 08 06 6D 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F0216E6FA0, 16 bytes long.
 Data: <&#224; m!&#240;           > E0 05 6D 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F0216E6EB0, 16 bytes long.
 Data: <&#184; m!&#240;           > B8 05 6D 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F0216E0EA0, 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 0x000001F0216E79F0, 16 bytes long.
 Data: <  m!&#240;           > 90 05 6D 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F0216D0590, 320 bytes long.
 Data: <&#240;yn!&#240;   &#160; n!&#240;   > F0 79 6E 21 F0 01 00 00 A0 0E 6E 21 F0 01 00 00 
{275} normal block at 0x000001F0216E7D10, 16 bytes long.
 Data: <` n!&#240;           > 60 80 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F0216E76D0, 16 bytes long.
 Data: <8 n!&#240;           > 38 80 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F0216E0A20, 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 0x000001F0216E7C70, 16 bytes long.
 Data: <  n!&#240;           > 10 80 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F0216E1020, 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 0x000001F0216E73B0, 16 bytes long.
 Data: <X n!&#240;           > 58 7F 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F0216E7680, 16 bytes long.
 Data: <0 n!&#240;           > 30 7F 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F0216E7540, 16 bytes long.
 Data: <  n!&#240;           > 08 7F 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F0216E6F50, 16 bytes long.
 Data: <&#224;~n!&#240;           > E0 7E 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F0216E7220, 16 bytes long.
 Data: <&#184;~n!&#240;           > B8 7E 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F0216E7C20, 16 bytes long.
 Data: < ~n!&#240;           > 90 7E 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F0216E7B80, 16 bytes long.
 Data: < hn!&#240;           > 80 68 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F0216E6880, 40 bytes long.
 Data: < {n!&#240;   `&#177;2#&#240;   > 80 7B 6E 21 F0 01 00 00 60 B1 32 23 F0 01 00 00 
{261} normal block at 0x000001F0216E6E60, 16 bytes long.
 Data: <p~n!&#240;           > 70 7E 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F0216E7860, 16 bytes long.
 Data: <H~n!&#240;           > 48 7E 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F0216E0BA0, 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 0x000001F0216E74F0, 16 bytes long.
 Data: < ~n!&#240;           > 20 7E 6E 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F0216E7E20, 992 bytes long.
 Data: <&#240;tn!&#240;   &#160; n!&#240;   > F0 74 6E 21 F0 01 00 00 A0 0B 6E 21 F0 01 00 00 
{93} normal block at 0x000001F0216E1380, 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 0x000001F0216DD570, 16 bytes long.
 Data: < &#192;l!&#240;           > 80 C0 6C 21 F0 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F0216CC080, 40 bytes long.
 Data: <p&#213;m!&#240;     n!&#240;   > 70 D5 6D 21 F0 01 00 00 80 13 6E 21 F0 01 00 00 
{70} normal block at 0x000001F0216DD250, 16 bytes long.
 Data: < &#234;:0&#247;           > 80 EA 3A 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F0216DD9D0, 16 bytes long.
 Data: <@&#233;:0&#247;           > 40 E9 3A 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F0216DDC50, 16 bytes long.
 Data: <&#248;W70&#247;           > F8 57 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F0216DD430, 16 bytes long.
 Data: <&#216;W70&#247;           > D8 57 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F0216DDDE0, 16 bytes long.
 Data: <P 70&#247;           > 50 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F0216DCFD0, 16 bytes long.
 Data: <0 70&#247;           > 30 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F0216DDD90, 16 bytes long.
 Data: <&#224; 70&#247;           > E0 02 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F0216DDA70, 16 bytes long.
 Data: <  70&#247;           > 10 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F0216DDE30, 16 bytes long.
 Data: <p 70&#247;           > 70 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F0216DD7F0, 16 bytes long.
 Data: < &#192;50&#247;           > 18 C0 35 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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