Task 38599669

Name p38_A05_A34_r0_1-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND5169_1
Workunit 31554532
Created 8 Apr 2026, 20:01:58 UTC
Sent 8 Apr 2026, 20:02:03 UTC
Report deadline 13 Apr 2026, 20:02:03 UTC
Received 9 Apr 2026, 3:02:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610527
Run time 6 hours 58 min 42 sec
CPU time 6 hours 49 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,745.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.45 MB
Peak swap size 8.37 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:03:37 (6536): wrapper (7.9.26016): starting
15:03:37 (6536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A34_0.pdb
QB_A05_A34_0.xml
QB_A05_A34.inpcrd
QB_A05_A34_input.yaml
QB_A05_A34.pdb
QB_A05_A34.prmtop
QB_A05_A34_sys.xml
run.bat
run.sh
15:03:38 (6536): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:03:38 (6536): 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
22:01:32 (6536): C:/Windows/system32/cmd.exe exited; CPU time 24596.953125
22:01:32 (6536): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 392639485 bytes.
Dumping objects ->
{3835255} normal block at 0x000001D17A7E4A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000001D17A7E4990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001D17A7E4920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x000001D17A7E4450, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001D17A7E4840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x000001D17C549CB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000001D17A7D1A10, 255 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) : {3835166} normal block at 0x000001D17A7DDCA0, 8 bytes long.
 Data: <  &#212;z&#209;   > 00 00 D4 7A D1 01 00 00 
{3834567} normal block at 0x000001D17A7D1650, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001D17A7DD160, 8 bytes long.
 Data: <PJO|&#209;   > 50 4A 4F 7C D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D17A7D2050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D17A7CFE90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001D17A7E5450, 16 bytes long.
 Data: <&#216;b~z&#209;           > D8 62 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D17A7E5090, 16 bytes long.
 Data: <&#176;b~z&#209;           > B0 62 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D17A7E1400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001D17A7E56D0, 16 bytes long.
 Data: < b~z&#209;           > 88 62 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D17A7E5400, 16 bytes long.
 Data: <`b~z&#209;           > 60 62 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D17A7E5EF0, 16 bytes long.
 Data: <8b~z&#209;           > 38 62 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D17A7E4FF0, 16 bytes long.
 Data: < b~z&#209;           > 10 62 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D17A7E4610, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001D17A7E5680, 16 bytes long.
 Data: <X ~z&#209;           > 58 07 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D17A7E0B60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001D17A7E5BD0, 16 bytes long.
 Data: <0 ~z&#209;           > 30 07 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D17A7E5360, 16 bytes long.
 Data: <  ~z&#209;           > 08 07 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D17A7E5C20, 16 bytes long.
 Data: <&#224; ~z&#209;           > E0 06 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D17A7E5EA0, 16 bytes long.
 Data: <&#184; ~z&#209;           > B8 06 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D17A7E5630, 16 bytes long.
 Data: <  ~z&#209;           > 90 06 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D17A7E55E0, 16 bytes long.
 Data: <h ~z&#209;           > 68 06 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D17A7E0C80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001D17A7E5B30, 16 bytes long.
 Data: <@ ~z&#209;           > 40 06 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D17A7E0640, 320 bytes long.
 Data: <0[~z&#209;     ~z&#209;   > 30 5B 7E 7A D1 01 00 00 80 0C 7E 7A D1 01 00 00 
{277} normal block at 0x000001D17A7E5180, 16 bytes long.
 Data: <&#240;a~z&#209;           > F0 61 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D17A7E5F40, 16 bytes long.
 Data: <&#200;a~z&#209;           > C8 61 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D17A7E13A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001D17A7E5E50, 16 bytes long.
 Data: <&#160;a~z&#209;           > A0 61 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D17A7E0860, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001D17A7E5270, 16 bytes long.
 Data: <&#232;`~z&#209;           > E8 60 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D17A7E5590, 16 bytes long.
 Data: <&#192;`~z&#209;           > C0 60 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D17A7E5810, 16 bytes long.
 Data: < `~z&#209;           > 98 60 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D17A7E5AE0, 16 bytes long.
 Data: <p`~z&#209;           > 70 60 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D17A7E5D60, 16 bytes long.
 Data: <H`~z&#209;           > 48 60 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D17A7E5310, 16 bytes long.
 Data: < `~z&#209;           > 20 60 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D17A7E5770, 16 bytes long.
 Data: <0E~z&#209;           > 30 45 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D17A7E4530, 40 bytes long.
 Data: <pW~z&#209;   &#176;&#156;T|&#209;   > 70 57 7E 7A D1 01 00 00 B0 9C 54 7C D1 01 00 00 
{263} normal block at 0x000001D17A7E5A90, 16 bytes long.
 Data: < `~z&#209;           > 00 60 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D17A7E5E00, 16 bytes long.
 Data: <&#216;_~z&#209;           > D8 5F 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D17A7E0FE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001D17A7E54A0, 16 bytes long.
 Data: <&#176;_~z&#209;           > B0 5F 7E 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D17A7E5FB0, 992 bytes long.
 Data: <&#160;T~z&#209;   &#224; ~z&#209;   > A0 54 7E 7A D1 01 00 00 E0 0F 7E 7A D1 01 00 00 
{95} normal block at 0x000001D17A7E0BC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001D17A7DD520, 16 bytes long.
 Data: <`&#214;|z&#209;           > 60 D6 7C 7A D1 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001D17A7CD660, 40 bytes long.
 Data: < &#213;}z&#209;   &#192; ~z&#209;   > 20 D5 7D 7A D1 01 00 00 C0 0B 7E 7A D1 01 00 00 
{72} normal block at 0x000001D17A7DDC50, 16 bytes long.
 Data: < &#234;&#207;&#208;&#247;           > 80 EA CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D17A7DCFD0, 16 bytes long.
 Data: <@&#233;&#207;&#208;&#247;           > 40 E9 CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D17A7DD7A0, 16 bytes long.
 Data: <&#248;W&#204;&#208;&#247;           > F8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D17A7DCF30, 16 bytes long.
 Data: <&#216;W&#204;&#208;&#247;           > D8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D17A7DD4D0, 16 bytes long.
 Data: <P &#204;&#208;&#247;           > 50 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D17A7DD5C0, 16 bytes long.
 Data: <0 &#204;&#208;&#247;           > 30 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D17A7DD840, 16 bytes long.
 Data: <&#224; &#204;&#208;&#247;           > E0 02 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D17A7DD110, 16 bytes long.
 Data: <  &#204;&#208;&#247;           > 10 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D17A7DD2F0, 16 bytes long.
 Data: <p &#204;&#208;&#247;           > 70 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D17A7DD480, 16 bytes long.
 Data: < &#192;&#202;&#208;&#247;           > 18 C0 CA D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra