Task 38602360

Name p38_A34_A11_r0_4-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND0715_0
Workunit 31556780
Created 10 Apr 2026, 0:44:04 UTC
Sent 10 Apr 2026, 0:44:06 UTC
Report deadline 15 Apr 2026, 0:44:06 UTC
Received 10 Apr 2026, 8:07:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 7 hours 23 min 44 sec
CPU time 7 hours 34 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.67 MB
Peak swap size 25.08 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:45:15 (26480): wrapper (7.9.26016): starting
02:45:15 (26480): 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
02:45:17 (26480): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:45:17 (26480): 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\68\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\68\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
10:07:18 (26480): C:/Windows/system32/cmd.exe exited; CPU time 27279.203125
10:07:18 (26480): 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: 578770287 bytes.
Dumping objects ->
{3835225} normal block at 0x0000028817415180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000028817415810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000028817415880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x00000288174153B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002881563D760, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x00000288173B8430, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x00000288156630C0, 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) : {3835136} normal block at 0x0000028815636490, 8 bytes long.
 Data: <  U     > 00 00 55 15 88 02 00 00 
{3834534} normal block at 0x0000028815662F20, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000028815636440, 8 bytes long.
 Data: < >A     > 80 3E 41 17 88 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002881563DA40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000288156246E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002881563F8D0, 16 bytes long.
 Data: <8 d             > 38 05 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002881563ED40, 16 bytes long.
 Data: <  d             > 10 05 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028815639590, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002881563F2E0, 16 bytes long.
 Data: <&#232; d             > E8 04 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002881563F1A0, 16 bytes long.
 Data: <&#192; d             > C0 04 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002881563F600, 16 bytes long.
 Data: <  d             > 98 04 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002881563F150, 16 bytes long.
 Data: <p d             > 70 04 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002881563D7D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002881563FA10, 16 bytes long.
 Data: <X&#234;c             > 58 EA 63 15 88 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028815639470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002881563F0B0, 16 bytes long.
 Data: <0&#234;c             > 30 EA 63 15 88 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002881563EF70, 16 bytes long.
 Data: < &#234;c             > 08 EA 63 15 88 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002881563EE80, 16 bytes long.
 Data: <&#224;&#233;c             > E0 E9 63 15 88 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002881563F510, 16 bytes long.
 Data: <&#184;&#233;c             > B8 E9 63 15 88 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002881563ED90, 16 bytes long.
 Data: < &#233;c             > 90 E9 63 15 88 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002881563F880, 16 bytes long.
 Data: <h&#233;c             > 68 E9 63 15 88 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028815639F50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002881563EED0, 16 bytes long.
 Data: <@&#233;c             > 40 E9 63 15 88 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002881563E940, 320 bytes long.
 Data: <&#208;&#238;c     P&#159;c     > D0 EE 63 15 88 02 00 00 50 9F 63 15 88 02 00 00 
{270} normal block at 0x000002881563F010, 16 bytes long.
 Data: <P d             > 50 04 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002881563F100, 16 bytes long.
 Data: <( d             > 28 04 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028815639E30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002881563F830, 16 bytes long.
 Data: <  d             > 00 04 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000288156395F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002881563F290, 16 bytes long.
 Data: <H d             > 48 03 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002881563F330, 16 bytes long.
 Data: <  d             > 20 03 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002881563FB00, 16 bytes long.
 Data: <&#248; d             > F8 02 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002881563F060, 16 bytes long.
 Data: <&#208; d             > D0 02 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002881563EF20, 16 bytes long.
 Data: <&#168; d             > A8 02 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002881563F7E0, 16 bytes long.
 Data: <  d             > 80 02 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002881563F240, 16 bytes long.
 Data: <&#176;&#209;c             > B0 D1 63 15 88 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002881563D1B0, 40 bytes long.
 Data: <@&#242;c     0&#132;;     > 40 F2 63 15 88 02 00 00 30 84 3B 17 88 02 00 00 
{256} normal block at 0x000002881563FB50, 16 bytes long.
 Data: <` d             > 60 02 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002881563ECF0, 16 bytes long.
 Data: <8 d             > 38 02 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000028815639FB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002881563F4C0, 16 bytes long.
 Data: <  d             > 10 02 64 15 88 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000028815640210, 992 bytes long.
 Data: <&#192;&#244;c     &#176;&#159;c     > C0 F4 63 15 88 02 00 00 B0 9F 63 15 88 02 00 00 
{88} normal block at 0x00000288156396B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000288156364E0, 16 bytes long.
 Data: < &#210;c             > 90 D2 63 15 88 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002881563D290, 40 bytes long.
 Data: <&#224;dc     &#176;&#150;c     > E0 64 63 15 88 02 00 00 B0 96 63 15 88 02 00 00 
{65} normal block at 0x00000288156363F0, 16 bytes long.
 Data: < &#234;&#185;1&#247;           > 80 EA B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000288156369E0, 16 bytes long.
 Data: <@&#233;&#185;1&#247;           > 40 E9 B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000288156365D0, 16 bytes long.
 Data: <&#248;W&#182;1&#247;           > F8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028815636990, 16 bytes long.
 Data: <&#216;W&#182;1&#247;           > D8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028815635EA0, 16 bytes long.
 Data: <P &#182;1&#247;           > 50 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028815635E00, 16 bytes long.
 Data: <0 &#182;1&#247;           > 30 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028815635D10, 16 bytes long.
 Data: <&#224; &#182;1&#247;           > E0 02 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000288156363A0, 16 bytes long.
 Data: <  &#182;1&#247;           > 10 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028815635C70, 16 bytes long.
 Data: <p &#182;1&#247;           > 70 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000288156367B0, 16 bytes long.
 Data: < &#192;&#180;1&#247;           > 18 C0 B4 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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