Task 38620412

Name p38_2_A04_A15_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND2705_1
Workunit 31571574
Created 19 Apr 2026, 8:20:45 UTC
Sent 19 Apr 2026, 8:20:46 UTC
Report deadline 24 Apr 2026, 8:20:46 UTC
Received 20 Apr 2026, 9:00:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651949
Run time 4 hours 59 min 29 sec
CPU time 4 hours 59 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,318.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.62 MB
Peak swap size 3.71 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:23:53 (10004): wrapper (7.9.26016): starting
06:23:53 (10004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
06:23:54 (10004): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:23:54 (10004): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835143} normal block at 0x000001E6607E71B0, 8 bytes long.
 Data: <  |`    > 00 00 7C 60 E6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833937} normal block at 0x000001E6623923E0, 1080 bytes long.
 Data: <D       0       > 44 0A 00 00 CD CD CD CD 30 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {298} normal block at 0x000001E6607ECD60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:27:58 (14352): wrapper (7.9.26016): starting
06:27:58 (14352): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
  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) : {1497} normal block at 0x0000026B7B9337F0, 8 bytes long.
 Data: <  -}k   > 00 00 2D 7D 6B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x0000026B7B934680, 1080 bytes long.
 Data: <        H       > C0 0A 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
08:12:50 (6512): wrapper (7.9.26016): starting
08:12:50 (6512): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1497} normal block at 0x000001DC717F4100, 8 bytes long.
 Data: <  |q    > 00 00 7C 71 DC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {291} normal block at 0x000001DC717F4680, 1080 bytes long.
 Data: < *      D       > 20 2A 00 00 CD CD CD CD 44 00 00 00 00 00 00 00 
Object dump complete.
08:17:05 (2752): wrapper (7.9.26016): starting
08:17:05 (2752): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
12:00:34 (2752): C:/Windows/system32/cmd.exe exited; CPU time 13594.328125
12:00:34 (2752): 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: 163848606 bytes.
Dumping objects ->
{1585} normal block at 0x000001B9C8440C60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1574} normal block at 0x000001B9C8440A30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1563} normal block at 0x000001B9C8440720, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1552} normal block at 0x000001B9C84406B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1541} normal block at 0x000001B9C84408E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1510} normal block at 0x000001B9C842AD50, 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) : {1497} normal block at 0x000001B9C8443520, 8 bytes long.
 Data: <  =     > 00 00 3D C8 B9 01 00 00 
{292} normal block at 0x000001B9C84434D0, 8 bytes long.
 Data: < FD     > 80 46 44 C8 B9 01 00 00 
{283} normal block at 0x000001B9C8428DF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{282} normal block at 0x000001B9C8443480, 16 bytes long.
 Data: < ED             > 88 45 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B9C8443930, 16 bytes long.
 Data: <`ED             > 60 45 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B9C843CE10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{279} normal block at 0x000001B9C84433E0, 16 bytes long.
 Data: <8ED             > 38 45 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B9C8443340, 16 bytes long.
 Data: < ED             > 10 45 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B9C8444060, 16 bytes long.
 Data: < DD             > E8 44 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B9C8443ED0, 16 bytes long.
 Data: < DD             > C0 44 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B9C8440870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{274} normal block at 0x000001B9C84436B0, 16 bytes long.
 Data: < ZB             > B8 5A 42 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B9C843C3F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{272} normal block at 0x000001B9C8443B10, 16 bytes long.
 Data: < ZB             > 90 5A 42 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B9C8443390, 16 bytes long.
 Data: <hZB             > 68 5A 42 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B9C8443430, 16 bytes long.
 Data: <@ZB             > 40 5A 42 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B9C84438E0, 16 bytes long.
 Data: < ZB             > 18 5A 42 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B9C8444010, 16 bytes long.
 Data: < YB             > F0 59 42 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B9C8443980, 16 bytes long.
 Data: < YB             > C8 59 42 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B9C843CC90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{264} normal block at 0x000001B9C8443FC0, 16 bytes long.
 Data: < YB             > A0 59 42 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B9C84259A0, 320 bytes long.
 Data: < ?D       C     > C0 3F 44 C8 B9 01 00 00 90 CC 43 C8 B9 01 00 00 
{262} normal block at 0x000001B9C8443660, 16 bytes long.
 Data: < DD             > A0 44 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B9C8443610, 16 bytes long.
 Data: <xDD             > 78 44 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B9C843CAB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{259} normal block at 0x000001B9C8443E80, 16 bytes long.
 Data: <PDD             > 50 44 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B9C843D050, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{257} normal block at 0x000001B9C8444100, 16 bytes long.
 Data: < CD             > 98 43 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B9C8443AC0, 16 bytes long.
 Data: <pCD             > 70 43 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B9C84432F0, 16 bytes long.
 Data: <HCD             > 48 43 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B9C8443E30, 16 bytes long.
 Data: < CD             > 20 43 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B9C84432A0, 16 bytes long.
 Data: < BD             > F8 42 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B9C8443DE0, 16 bytes long.
 Data: < BD             > D0 42 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001B9C84440B0, 16 bytes long.
 Data: <P D             > 50 09 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001B9C8440950, 40 bytes long.
 Data: < @D     P B     > B0 40 44 C8 B9 01 00 00 50 AD 42 C8 B9 01 00 00 
{248} normal block at 0x000001B9C84441F0, 16 bytes long.
 Data: < BD             > B0 42 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001B9C8443D40, 16 bytes long.
 Data: < BD             > 88 42 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{246} normal block at 0x000001B9C843C810, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{245} normal block at 0x000001B9C8443A70, 16 bytes long.
 Data: <`BD             > 60 42 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{244} normal block at 0x000001B9C8444260, 992 bytes long.
 Data: <p:D       C     > 70 3A 44 C8 B9 01 00 00 10 C8 43 C8 B9 01 00 00 
{80} normal block at 0x000001B9C843C5D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{79} normal block at 0x000001B9C8436BB0, 16 bytes long.
 Data: <  D             > 00 08 44 C8 B9 01 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001B9C8440800, 40 bytes long.
 Data: < kC       C     > B0 6B 43 C8 B9 01 00 00 D0 C5 43 C8 B9 01 00 00 
{57} normal block at 0x000001B9C8437150, 16 bytes long.
 Data: <                > 80 EA CE 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B9C84368E0, 16 bytes long.
 Data: <@               > 40 E9 CE 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B9C8436930, 16 bytes long.
 Data: < W              > F8 57 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001B9C8437100, 16 bytes long.
 Data: < W              > D8 57 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001B9C84370B0, 16 bytes long.
 Data: <P               > 50 04 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001B9C84369D0, 16 bytes long.
 Data: <0               > 30 04 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001B9C8437060, 16 bytes long.
 Data: <                > E0 02 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{50} normal block at 0x000001B9C8436570, 16 bytes long.
 Data: <                > 10 04 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{49} normal block at 0x000001B9C8436390, 16 bytes long.
 Data: <p               > 70 04 CB 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{48} normal block at 0x000001B9C8436340, 16 bytes long.
 Data: <                > 18 C0 C9 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra