Task 38597513

Name p38_A30_A31_r0_1-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND6491_0
Workunit 31553405
Created 8 Apr 2026, 7:52:37 UTC
Sent 8 Apr 2026, 8:20:15 UTC
Report deadline 13 Apr 2026, 8:20:15 UTC
Received 9 Apr 2026, 2:23:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 536931
Run time 17 hours 47 min 42 sec
CPU time 17 hours 26 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,143.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 635.64 MB
Peak swap size 2.13 GB
Peak disk usage 4.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:22:06 (26796): wrapper (7.9.26016): starting
17:22:06 (26796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
17:22:08 (26796): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:22:08 (26796): 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 'D:\BoincData\slots\7\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 'D:\BoincData\slots\7\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
11:20:44 (26796): C:/Windows/system32/cmd.exe exited; CPU time 62803.078125
11:20:44 (26796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 882152943 bytes.
Dumping objects ->
{3835318} normal block at 0x0000020ADE440840, 48 bytes long.
 Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835307} normal block at 0x0000020ADE5A1EC0, 32 bytes long.
 Data: <HOME=D:\BoincDat> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835296} normal block at 0x0000020ADE5A0900, 32 bytes long.
 Data: <TMP=D:\BoincData> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 61 
{3835285} normal block at 0x0000020ADE5A10E0, 32 bytes long.
 Data: <TEMP=D:\BoincDat> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835274} normal block at 0x0000020ADE5A1D40, 32 bytes long.
 Data: <TMPDIR=D:\BoincD> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 44 
{3835243} normal block at 0x0000020ADE440A00, 48 bytes long.
 Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 
{3835232} normal block at 0x0000020ADE500780, 175 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) : {3835229} normal block at 0x0000020ADAE44290, 8 bytes long.
 Data: <  z&#220;    > 00 00 7A DC 0A 02 00 00 
{3834625} normal block at 0x0000020ADE4FFF10, 175 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834029} normal block at 0x0000020ADAE44B00, 8 bytes long.
 Data: <&#176;&#171; &#218;    > B0 AB E4 DA 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020ADAE481B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020ADAE42D20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000020ADAE4A300, 16 bytes long.
 Data: <   &#218;            > 08 93 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020ADAE4A030, 16 bytes long.
 Data: <   &#218;            > E0 92 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020ADAE43DB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000020ADAE4A350, 16 bytes long.
 Data: <&#184;  &#218;            > B8 92 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020ADAE49950, 16 bytes long.
 Data: <   &#218;            > 90 92 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020ADAE49F40, 16 bytes long.
 Data: <h  &#218;            > 68 92 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020ADAE49C70, 16 bytes long.
 Data: <@  &#218;            > 40 92 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020ADAE41E40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000020ADAE49D60, 16 bytes long.
 Data: <&#184;, &#218;            > B8 2C E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020ADAE43810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000020ADAE499A0, 16 bytes long.
 Data: < , &#218;            > 90 2C E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020ADAE49EA0, 16 bytes long.
 Data: <h, &#218;            > 68 2C E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020ADAE49E50, 16 bytes long.
 Data: <@, &#218;            > 40 2C E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020ADAE49F90, 16 bytes long.
 Data: < , &#218;            > 18 2C E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020ADAE49A40, 16 bytes long.
 Data: < + &#218;            > F0 2B E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020ADAE49AE0, 16 bytes long.
 Data: <&#200;+ &#218;            > C8 2B E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020ADAE43E10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000020ADAE4A1C0, 16 bytes long.
 Data: < + &#218;            > A0 2B E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020ADAE42BA0, 320 bytes long.
 Data: <&#192;&#161; &#218;     > &#218;    > C0 A1 E4 DA 0A 02 00 00 10 3E E4 DA 0A 02 00 00 
{269} normal block at 0x0000020ADAE49630, 16 bytes long.
 Data: <   &#218;            > 20 92 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020ADAE49E00, 16 bytes long.
 Data: <   &#218;            > F8 91 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020ADAE43570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000020ADAE4A2B0, 16 bytes long.
 Data: <&#208;  &#218;            > D0 91 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020ADAE42F70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000020ADAE49DB0, 16 bytes long.
 Data: <   &#218;            > 18 91 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020ADAE49FE0, 16 bytes long.
 Data: <   &#218;            > F0 90 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020ADAE440B0, 16 bytes long.
 Data: <&#200;  &#218;            > C8 90 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020ADAE44330, 16 bytes long.
 Data: <   &#218;            > A0 90 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020ADAE43F70, 16 bytes long.
 Data: <x  &#218;            > 78 90 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020ADAE441A0, 16 bytes long.
 Data: <P  &#218;            > 50 90 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020ADAE44E70, 16 bytes long.
 Data: <&#208;  &#218;            > D0 1D E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020ADAE41DD0, 40 bytes long.
 Data: <pN &#218;      D&#222;    > 70 4E E4 DA 0A 02 00 00 00 0A 44 DE 0A 02 00 00 
{255} normal block at 0x0000020ADAE44880, 16 bytes long.
 Data: <0  &#218;            > 30 90 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020ADAE44AB0, 16 bytes long.
 Data: <   &#218;            > 08 90 E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020ADAE43870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000020ADAE44060, 16 bytes long.
 Data: <   &#218;            > E0 8F E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020ADAE48FE0, 992 bytes long.
 Data: <`@ &#218;    p8 &#218;    > 60 40 E4 DA 0A 02 00 00 70 38 E4 DA 0A 02 00 00 
{87} normal block at 0x0000020ADAE43A50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000020ADAE44600, 16 bytes long.
 Data: <   &#218;            > 10 1C E4 DA 0A 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000020ADAE41C10, 40 bytes long.
 Data: < F &#218;    P: &#218;    > 00 46 E4 DA 0A 02 00 00 50 3A E4 DA 0A 02 00 00 
{62} normal block at 0x0000020ADAE44CE0, 16 bytes long.
 Data: <   -            > 80 EA 98 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020ADAE445B0, 16 bytes long.
 Data: <@  -            > 40 E9 98 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020ADAE44BA0, 16 bytes long.
 Data: < W -            > F8 57 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020ADAE44970, 16 bytes long.
 Data: <&#216;W -            > D8 57 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020ADAE44560, 16 bytes long.
 Data: <P  -            > 50 04 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020ADAE444C0, 16 bytes long.
 Data: <0  -            > 30 04 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020ADAE44C40, 16 bytes long.
 Data: <   -            > E0 02 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020ADAE446F0, 16 bytes long.
 Data: <   -            > 10 04 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000020ADAE44920, 16 bytes long.
 Data: <p  -            > 70 04 95 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000020ADAE44A10, 16 bytes long.
 Data: < &#192; -            > 18 C0 93 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra