Task 38639609

Name shp2_A20_A09_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND3770_0
Workunit 31587136
Created 30 Apr 2026, 22:08:46 UTC
Sent 30 Apr 2026, 22:09:05 UTC
Report deadline 5 May 2026, 22:09:05 UTC
Received 2 May 2026, 1:29:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620393
Run time 5 hours 49 min 7 sec
CPU time 5 hours 38 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 41,942.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 842.36 MB
Peak swap size 8.76 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:31:58 (8916): wrapper (7.9.26016): starting
03:31:58 (8916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
03:32:00 (8916): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:32:00 (8916): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835120} normal block at 0x0000015FC475D450, 8 bytes long.
 Data: <    _   > 00 00 B3 C4 5F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000015FC474D8A0, 1080 bytes long.
 Data: <l               > 6C 84 00 00 CD CD CD CD 14 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000015FC4750DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:00:00 (36928): wrapper (7.9.26016): starting
22:00:00 (36928): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
00:33:37 (28296): wrapper (7.9.26016): starting
00:33:37 (28296): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
03:28:20 (28296): C:/Windows/system32/cmd.exe exited; CPU time 10264.515625
03:28:20 (28296): 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: 196302712 bytes.
Dumping objects ->
{1553} normal block at 0x0000022D1E3348F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1542} normal block at 0x0000022D1E334420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1531} normal block at 0x0000022D1E334340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1520} normal block at 0x0000022D1E334490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1509} normal block at 0x0000022D1E334500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1478} normal block at 0x0000022D1E31B6A0, 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) : {1465} normal block at 0x0000022D1E334A70, 8 bytes long.
 Data: <    -   > 00 00 DA 1F 2D 02 00 00 
{306} normal block at 0x0000022D1E335420, 8 bytes long.
 Data: < d3 -   > 00 64 33 1E 2D 02 00 00 
{297} normal block at 0x0000022D1E31F280, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000022D1E335330, 16 bytes long.
 Data: < c3 -           > 08 63 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022D1E334BB0, 16 bytes long.
 Data: < b3 -           > E0 62 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022D1E32E980, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000022D1E3359C0, 16 bytes long.
 Data: < b3 -           > B8 62 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022D1E3355B0, 16 bytes long.
 Data: < b3 -           > 90 62 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022D1E3356A0, 16 bytes long.
 Data: <hb3 -           > 68 62 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022D1E335970, 16 bytes long.
 Data: <@b3 -           > 40 62 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022D1E334960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000022D1E334C50, 16 bytes long.
 Data: <  2 -           > E8 88 32 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022D1E32EB00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000022D1E334AC0, 16 bytes long.
 Data: <  2 -           > C0 88 32 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D1E334CF0, 16 bytes long.
 Data: <  2 -           > 98 88 32 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022D1E335650, 16 bytes long.
 Data: <p 2 -           > 70 88 32 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022D1E335100, 16 bytes long.
 Data: <H 2 -           > 48 88 32 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D1E3350B0, 16 bytes long.
 Data: <  2 -           > 20 88 32 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022D1E335920, 16 bytes long.
 Data: <  2 -           > F8 87 32 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022D1E32EE60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000022D1E3351A0, 16 bytes long.
 Data: <  2 -           > D0 87 32 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022D1E3287D0, 320 bytes long.
 Data: < Q3 -   ` 2 -   > A0 51 33 1E 2D 02 00 00 60 EE 32 1E 2D 02 00 00 
{276} normal block at 0x0000022D1E334D40, 16 bytes long.
 Data: < b3 -           > 20 62 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022D1E3358D0, 16 bytes long.
 Data: < a3 -           > F8 61 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022D1E32EB60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000022D1E335060, 16 bytes long.
 Data: < a3 -           > D0 61 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022D1E32EAA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000022D1E335150, 16 bytes long.
 Data: < a3 -           > 18 61 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022D1E335740, 16 bytes long.
 Data: < `3 -           > F0 60 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022D1E3352E0, 16 bytes long.
 Data: < `3 -           > C8 60 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022D1E335880, 16 bytes long.
 Data: < `3 -           > A0 60 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022D1E335010, 16 bytes long.
 Data: <x`3 -           > 78 60 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022D1E334B10, 16 bytes long.
 Data: <P`3 -           > 50 60 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D1E334FC0, 16 bytes long.
 Data: <pE3 -           > 70 45 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022D1E334570, 40 bytes long.
 Data: < O3 -     1 -   > C0 4F 33 1E 2D 02 00 00 A0 B6 31 1E 2D 02 00 00 
{262} normal block at 0x0000022D1E334F70, 16 bytes long.
 Data: <0`3 -           > 30 60 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D1E335830, 16 bytes long.
 Data: < `3 -           > 08 60 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022D1E32E740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000022D1E334F20, 16 bytes long.
 Data: < _3 -           > E0 5F 33 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022D1E335FE0, 992 bytes long.
 Data: < O3 -   @ 2 -   > 20 4F 33 1E 2D 02 00 00 40 E7 32 1E 2D 02 00 00 
{94} normal block at 0x0000022D1E32EA40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000022D1E32D620, 16 bytes long.
 Data: <  1 -           > 20 C8 31 1E 2D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022D1E31C820, 40 bytes long.
 Data: <  2 -   @ 2 -   > 20 D6 32 1E 2D 02 00 00 40 EA 32 1E 2D 02 00 00 
{71} normal block at 0x0000022D1E32CE50, 16 bytes long.
 Data: <                > 80 EA C7 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022D1E32D2B0, 16 bytes long.
 Data: <@               > 40 E9 C7 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022D1E32CEF0, 16 bytes long.
 Data: < W              > F8 57 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022D1E32CB30, 16 bytes long.
 Data: < W              > D8 57 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022D1E32D260, 16 bytes long.
 Data: <P               > 50 04 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022D1E32D030, 16 bytes long.
 Data: <0               > 30 04 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022D1E32CF40, 16 bytes long.
 Data: <                > E0 02 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D1E32D6C0, 16 bytes long.
 Data: <                > 10 04 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D1E32CA90, 16 bytes long.
 Data: <p               > 70 04 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022D1E32CAE0, 16 bytes long.
 Data: <                > 18 C0 C2 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra