Task 38620833

Name hif2a_2_A01_A37_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND2954_1
Workunit 31568576
Created 19 Apr 2026, 12:45:25 UTC
Sent 19 Apr 2026, 12:45:35 UTC
Report deadline 24 Apr 2026, 12:45:35 UTC
Received 20 Apr 2026, 11:45:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641051
Run time 1 hours 52 min 57 sec
CPU time 1 hours 42 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.30 MB
Peak swap size 12.63 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:02:25 (29448): wrapper (7.9.26016): starting
18:02:25 (29448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A37_0.pdb
QB_A01_A37_0.xml
QB_A01_A37.inpcrd
QB_A01_A37_input.yaml
QB_A01_A37.pdb
QB_A01_A37.prmtop
QB_A01_A37_sys.xml
run.bat
run.sh
18:02:26 (29448): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:02:26 (29448): 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) : {3835107} normal block at 0x000001F42C2ED0B0, 8 bytes long.
 Data: <   ,    > 00 00 1A 2C F4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001F42E6A10A0, 1080 bytes long.
 Data: < n              > 98 6E 00 00 CD CD CD CD 88 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F42C2E0320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:37:58 (29508): wrapper (7.9.26016): starting
18:37:58 (29508): 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) : {1453} normal block at 0x0000020207545390, 8 bytes long.
 Data: <  9     > 00 00 39 07 02 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000020207545EB0, 1080 bytes long.
 Data: < m              > 04 6D 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
Object dump complete.
19:41:25 (33984): wrapper (7.9.26016): starting
19:41:25 (33984): 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) : {1453} normal block at 0x00000271ACFD4E90, 8 bytes long.
 Data: <    q   > 00 00 DE AC 71 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000271ACFD5EB0, 1080 bytes long.
 Data: <Lq              > 4C 71 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
Object dump complete.
19:48:21 (14880): wrapper (7.9.26016): starting
19:48:21 (14880): 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
20:16:30 (14880): C:/Windows/system32/cmd.exe exited; CPU time 1547.640625
20:16:30 (14880): 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: 27919256 bytes.
Dumping objects ->
{1541} normal block at 0x000002512E534160, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1530} normal block at 0x000002512E534010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1519} normal block at 0x000002512E534320, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1508} normal block at 0x000002512E534080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1497} normal block at 0x000002512E534470, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1466} normal block at 0x000002512E520AD0, 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) : {1453} normal block at 0x000002512E5355C0, 8 bytes long.
 Data: <  <.Q   > 00 00 3C 2E 51 02 00 00 
{305} normal block at 0x000002512E535840, 8 bytes long.
 Data: < ^S.Q   > B0 5E 53 2E 51 02 00 00 
{296} normal block at 0x000002512E527D20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002512E534DF0, 16 bytes long.
 Data: < ]S.Q           > B8 5D 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002512E534D50, 16 bytes long.
 Data: < ]S.Q           > 90 5D 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002512E5302D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002512E535340, 16 bytes long.
 Data: <h]S.Q           > 68 5D 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002512E535A20, 16 bytes long.
 Data: <@]S.Q           > 40 5D 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002512E534D00, 16 bytes long.
 Data: < ]S.Q           > 18 5D 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002512E535070, 16 bytes long.
 Data: < \S.Q           > F0 5C 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002512E534240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002512E535570, 16 bytes long.
 Data: <( Q.Q           > 28 EB 51 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002512E530750, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002512E535980, 16 bytes long.
 Data: <  Q.Q           > 00 EB 51 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002512E534C60, 16 bytes long.
 Data: <  Q.Q           > D8 EA 51 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002512E5351B0, 16 bytes long.
 Data: <  Q.Q           > B0 EA 51 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002512E534AD0, 16 bytes long.
 Data: <  Q.Q           > 88 EA 51 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002512E535250, 16 bytes long.
 Data: <` Q.Q           > 60 EA 51 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002512E535110, 16 bytes long.
 Data: <8 Q.Q           > 38 EA 51 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002512E530630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002512E535160, 16 bytes long.
 Data: <  Q.Q           > 10 EA 51 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002512E51EA10, 320 bytes long.
 Data: <`QS.Q   0 S.Q   > 60 51 53 2E 51 02 00 00 30 06 53 2E 51 02 00 00 
{275} normal block at 0x000002512E535750, 16 bytes long.
 Data: < \S.Q           > D0 5C 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002512E534DA0, 16 bytes long.
 Data: < \S.Q           > A8 5C 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002512E5301B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002512E5359D0, 16 bytes long.
 Data: < \S.Q           > 80 5C 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002512E5300F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002512E534B20, 16 bytes long.
 Data: < [S.Q           > C8 5B 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002512E534BC0, 16 bytes long.
 Data: < [S.Q           > A0 5B 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002512E535700, 16 bytes long.
 Data: <x[S.Q           > 78 5B 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002512E5357F0, 16 bytes long.
 Data: <P[S.Q           > 50 5B 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002512E535930, 16 bytes long.
 Data: <([S.Q           > 28 5B 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002512E535520, 16 bytes long.
 Data: < [S.Q           > 00 5B 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002512E534B70, 16 bytes long.
 Data: < AS.Q           > D0 41 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002512E5341D0, 40 bytes long.
 Data: <pKS.Q     R.Q   > 70 4B 53 2E 51 02 00 00 D0 0A 52 2E 51 02 00 00 
{261} normal block at 0x000002512E534E90, 16 bytes long.
 Data: < ZS.Q           > E0 5A 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002512E5356B0, 16 bytes long.
 Data: < ZS.Q           > B8 5A 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002512E530690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002512E534F80, 16 bytes long.
 Data: < ZS.Q           > 90 5A 53 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002512E535A90, 992 bytes long.
 Data: < OS.Q     S.Q   > 80 4F 53 2E 51 02 00 00 90 06 53 2E 51 02 00 00 
{93} normal block at 0x000002512E5308D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002512E52CFC0, 16 bytes long.
 Data: <  Q.Q           > E0 C0 51 2E 51 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002512E51C0E0, 40 bytes long.
 Data: <  R.Q     S.Q   > C0 CF 52 2E 51 02 00 00 D0 08 53 2E 51 02 00 00 
{70} normal block at 0x000002512E52D100, 16 bytes long.
 Data: <  >             > 80 EA 3E 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002512E52D470, 16 bytes long.
 Data: <@ >             > 40 E9 3E 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002512E52C8E0, 16 bytes long.
 Data: < W;             > F8 57 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002512E52CE80, 16 bytes long.
 Data: < W;             > D8 57 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002512E52CDE0, 16 bytes long.
 Data: <P ;             > 50 04 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002512E52CCF0, 16 bytes long.
 Data: <0 ;             > 30 04 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002512E52D150, 16 bytes long.
 Data: <  ;             > E0 02 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002512E52CD90, 16 bytes long.
 Data: <  ;             > 10 04 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002512E52D380, 16 bytes long.
 Data: <p ;             > 70 04 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002512E52CA70, 16 bytes long.
 Data: <  9             > 18 C0 39 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra