Task 38598464

Name p38_A03_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND2342_5
Workunit 31553045
Created 8 Apr 2026, 9:56:16 UTC
Sent 8 Apr 2026, 9:57:28 UTC
Report deadline 13 Apr 2026, 9:57:28 UTC
Received 8 Apr 2026, 13:29:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650109
Run time 3 hours 21 min 18 sec
CPU time 3 hours 21 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,329.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 751.22 MB
Peak swap size 25.28 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:34:41 (23144): wrapper (7.9.26016): starting
17:34:41 (23144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A08_0.pdb
QB_A03_A08_0.xml
QB_A03_A08.inpcrd
QB_A03_A08_input.yaml
QB_A03_A08.pdb
QB_A03_A08.prmtop
QB_A03_A08_sys.xml
run.bat
run.sh
17:34:42 (23144): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:34:42 (23144): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:28:41 (23144): C:/Windows/system32/cmd.exe exited; CPU time 12078.640625
20:28:41 (23144): 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: 136326831 bytes.
Dumping objects ->
{3835337} normal block at 0x00000183525E64F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x00000183525E6560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x00000183525E6720, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835304} normal block at 0x00000183525E63A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x00000183525E5ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835262} normal block at 0x00000183542FB5B0, 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) : {3835249} normal block at 0x00000183525B70F0, 8 bytes long.
 Data: <  QR&#131;   > 00 00 51 52 83 01 00 00 
{3833957} normal block at 0x00000183525B7140, 8 bytes long.
 Data: <&#224;&#231;%T&#131;   > E0 E7 25 54 83 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000183525C13E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000183525ACDF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000183525C2880, 16 bytes long.
 Data: < 6\R&#131;           > 18 36 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000183525C2BA0, 16 bytes long.
 Data: <&#240;5\R&#131;           > F0 35 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000183525BAF20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000183525C23D0, 16 bytes long.
 Data: <&#200;5\R&#131;           > C8 35 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000183525C2A10, 16 bytes long.
 Data: <&#160;5\R&#131;           > A0 35 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000183525C2510, 16 bytes long.
 Data: <x5\R&#131;           > 78 35 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000183525C2920, 16 bytes long.
 Data: <P5\R&#131;           > 50 35 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000183525BD010, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000183525C24C0, 16 bytes long.
 Data: <&#216;&#176;ZR&#131;           > D8 B0 5A 52 83 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000183525BB3A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000183525C3000, 16 bytes long.
 Data: <&#176;&#176;ZR&#131;           > B0 B0 5A 52 83 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000183525C2AB0, 16 bytes long.
 Data: < &#176;ZR&#131;           > 88 B0 5A 52 83 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000183525C2FB0, 16 bytes long.
 Data: <`&#176;ZR&#131;           > 60 B0 5A 52 83 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000183525C2380, 16 bytes long.
 Data: <8&#176;ZR&#131;           > 38 B0 5A 52 83 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000183525C29C0, 16 bytes long.
 Data: < &#176;ZR&#131;           > 10 B0 5A 52 83 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000183525C2330, 16 bytes long.
 Data: <&#232;&#175;ZR&#131;           > E8 AF 5A 52 83 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000183525BB580, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000183525C2D30, 16 bytes long.
 Data: <&#192;&#175;ZR&#131;           > C0 AF 5A 52 83 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000183525AAFC0, 320 bytes long.
 Data: <0-\R&#131;    &#181;[R&#131;   > 30 2D 5C 52 83 01 00 00 80 B5 5B 52 83 01 00 00 
{274} normal block at 0x00000183525C26F0, 16 bytes long.
 Data: <05\R&#131;           > 30 35 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000183525C3230, 16 bytes long.
 Data: < 5\R&#131;           > 08 35 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000183525BBAC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000183525C2A60, 16 bytes long.
 Data: <&#224;4\R&#131;           > E0 34 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000183525BB5E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000183525C2650, 16 bytes long.
 Data: <(4\R&#131;           > 28 34 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000183525C2EC0, 16 bytes long.
 Data: < 4\R&#131;           > 00 34 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000183525C2600, 16 bytes long.
 Data: <&#216;3\R&#131;           > D8 33 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000183525C25B0, 16 bytes long.
 Data: <&#176;3\R&#131;           > B0 33 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000183525C31E0, 16 bytes long.
 Data: < 3\R&#131;           > 88 33 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000183525C3190, 16 bytes long.
 Data: <`3\R&#131;           > 60 33 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000183525C2560, 16 bytes long.
 Data: <0&#207;[R&#131;           > 30 CF 5B 52 83 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000183525BCF30, 40 bytes long.
 Data: <`%\R&#131;   &#176;&#181;/T&#131;   > 60 25 5C 52 83 01 00 00 B0 B5 2F 54 83 01 00 00 
{260} normal block at 0x00000183525C2C90, 16 bytes long.
 Data: <@3\R&#131;           > 40 33 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000183525C2830, 16 bytes long.
 Data: < 3\R&#131;           > 18 33 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000183525BB700, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000183525C30F0, 16 bytes long.
 Data: <&#240;2\R&#131;           > F0 32 5C 52 83 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000183525C32F0, 992 bytes long.
 Data: <&#240;0\R&#131;    &#183;[R&#131;   > F0 30 5C 52 83 01 00 00 00 B7 5B 52 83 01 00 00 
{92} normal block at 0x00000183525BB8E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000183525B6DD0, 16 bytes long.
 Data: < &#204;[R&#131;           > 90 CC 5B 52 83 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000183525BCC90, 40 bytes long.
 Data: <&#208;m[R&#131;   &#224;&#184;[R&#131;   > D0 6D 5B 52 83 01 00 00 E0 B8 5B 52 83 01 00 00 
{69} normal block at 0x00000183525B6AB0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 0A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000183525B70A0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 0A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000183525B6EC0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000183525B71E0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000183525B6920, 16 bytes long.
 Data: <P   &#246;           > 50 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000183525B6D80, 16 bytes long.
 Data: <0   &#246;           > 30 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000183525B7050, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000183525B6FB0, 16 bytes long.
 Data: <    &#246;           > 10 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000183525B67E0, 16 bytes long.
 Data: <p   &#246;           > 70 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000183525B6510, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 05 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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