Task 38619317

Name hif2a_2_A14_A05_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND1974_0
Workunit 31570694
Created 18 Apr 2026, 20:49:37 UTC
Sent 18 Apr 2026, 20:49:56 UTC
Report deadline 23 Apr 2026, 20:49:56 UTC
Received 20 Apr 2026, 17:34:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 7 hours 6 min 13 sec
CPU time 5 hours 58 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,743.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 464.42 MB
Peak swap size 10.99 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:03:28 (1364): wrapper (7.9.26016): starting
09:03:28 (1364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
09:03:29 (1364): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:03:29 (1364): 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\1\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\1\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) : {3835379} normal block at 0x00000222425CD5D0, 8 bytes long.
 Data: <  WB"   > 00 00 57 42 22 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000222444051A0, 1080 bytes long.
 Data: <0       4       > 30 05 00 00 CD CD CD CD 34 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000222425C0BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:05:11 (6376): wrapper (7.9.26016): starting
11:05:11 (6376): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x00000258A9136240, 8 bytes long.
 Data: <    X   > 00 00 10 A9 58 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000258A9136810, 1080 bytes long.
 Data: <p               > 70 0F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
11:52:38 (6168): wrapper (7.9.26016): starting
11:52:38 (6168): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x000001E751205A10, 8 bytes long.
 Data: <  wQ    > 00 00 77 51 E7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001E7512066C0, 1080 bytes long.
 Data: < U              > 88 55 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
12:25:32 (23224): wrapper (7.9.26016): starting
12:25:32 (23224): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x0000020F34CA5D90, 8 bytes long.
 Data: <   5    > 00 00 09 35 0F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000020F34CA6810, 1080 bytes long.
 Data: <XZ              > 58 5A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
13:30:54 (20696): wrapper (7.9.26016): starting
13:30:54 (20696): 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\1\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x000001E3EB7961F0, 8 bytes long.
 Data: <  v     > 00 00 76 EB E3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001E3EB796770, 1080 bytes long.
 Data: < A              > 88 41 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
14:08:00 (2684): wrapper (7.9.26016): starting
14:08:00 (2684): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
19:34:45 (2684): C:/Windows/system32/cmd.exe exited; CPU time 16530.437500
19:34:45 (2684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 236973228 bytes.
Dumping objects ->
{1814} normal block at 0x000002763DDD0490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1803} normal block at 0x000002763DDD0260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1792} normal block at 0x000002763DDD07A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1781} normal block at 0x000002763DDD08F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1770} normal block at 0x000002763DDD01F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1739} normal block at 0x000002763DDC0820, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1728} normal block at 0x000002763DDBB5C0, 180 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) : {1725} normal block at 0x000002763DDD5F50, 8 bytes long.
 Data: <   >v   > 00 00 1E 3E 76 02 00 00 
{1007} normal block at 0x000002763DDBD340, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{305} normal block at 0x000002763DDD5F00, 8 bytes long.
 Data: < h =v   > 90 68 DD 3D 76 02 00 00 
{296} normal block at 0x000002763DDC2050, 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 0x000002763DDD5B40, 16 bytes long.
 Data: < g =v           > 98 67 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002763DDD6400, 16 bytes long.
 Data: <pg =v           > 70 67 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002763DDD0C00, 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 0x000002763DDD56E0, 16 bytes long.
 Data: <Hg =v           > 48 67 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002763DDD5EB0, 16 bytes long.
 Data: < g =v           > 20 67 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002763DDD5CD0, 16 bytes long.
 Data: < f =v           > F8 66 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002763DDD59B0, 16 bytes long.
 Data: < f =v           > D0 66 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002763DDD06C0, 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 0x000002763DDD5D70, 16 bytes long.
 Data: <   =v           > B8 07 DC 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002763DDD1680, 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 0x000002763DDD5550, 16 bytes long.
 Data: <   =v           > 90 07 DC 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002763DDD5BE0, 16 bytes long.
 Data: <h  =v           > 68 07 DC 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002763DDD5690, 16 bytes long.
 Data: <@  =v           > 40 07 DC 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002763DDD55F0, 16 bytes long.
 Data: <   =v           > 18 07 DC 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002763DDD5E60, 16 bytes long.
 Data: <   =v           > F0 06 DC 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002763DDD5640, 16 bytes long.
 Data: <   =v           > C8 06 DC 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002763DDD17A0, 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 0x000002763DDD6310, 16 bytes long.
 Data: <   =v           > A0 06 DC 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002763DDC06A0, 320 bytes long.
 Data: < c =v      =v   > 10 63 DD 3D 76 02 00 00 A0 17 DD 3D 76 02 00 00 
{275} normal block at 0x000002763DDD6270, 16 bytes long.
 Data: < f =v           > B0 66 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002763DDD57D0, 16 bytes long.
 Data: < f =v           > 88 66 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002763DDD1080, 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 0x000002763DDD6220, 16 bytes long.
 Data: <`f =v           > 60 66 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002763DDD1440, 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 0x000002763DDD5DC0, 16 bytes long.
 Data: < e =v           > A8 65 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002763DDD5E10, 16 bytes long.
 Data: < e =v           > 80 65 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002763DDD62C0, 16 bytes long.
 Data: <Xe =v           > 58 65 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002763DDD5820, 16 bytes long.
 Data: <0e =v           > 30 65 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002763DDD5A50, 16 bytes long.
 Data: < e =v           > 08 65 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002763DDD5500, 16 bytes long.
 Data: < d =v           > E0 64 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002763DDD54B0, 16 bytes long.
 Data: <p  =v           > 70 05 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002763DDD0570, 40 bytes long.
 Data: < T =v      =v   > B0 54 DD 3D 76 02 00 00 20 08 DC 3D 76 02 00 00 
{261} normal block at 0x000002763DDD5AA0, 16 bytes long.
 Data: < d =v           > C0 64 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002763DDD6090, 16 bytes long.
 Data: < d =v           > 98 64 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002763DDD16E0, 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 0x000002763DDD61D0, 16 bytes long.
 Data: <pd =v           > 70 64 DD 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002763DDD6470, 992 bytes long.
 Data: < a =v      =v   > D0 61 DD 3D 76 02 00 00 E0 16 DD 3D 76 02 00 00 
{93} normal block at 0x000002763DDD14A0, 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 0x000002763DDCD7F0, 16 bytes long.
 Data: <   =v           > A0 DB DB 3D 76 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002763DDBDBA0, 40 bytes long.
 Data: <   =v      =v   > F0 D7 DC 3D 76 02 00 00 A0 14 DD 3D 76 02 00 00 
{70} normal block at 0x000002763DDCD570, 16 bytes long.
 Data: <  F             > 80 EA 46 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002763DDCDD90, 16 bytes long.
 Data: <@ F             > 40 E9 46 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002763DDCD0C0, 16 bytes long.
 Data: < WC             > F8 57 43 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002763DDCD6B0, 16 bytes long.
 Data: < WC             > D8 57 43 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002763DDCDD40, 16 bytes long.
 Data: <P C             > 50 04 43 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002763DDCD4D0, 16 bytes long.
 Data: <0 C             > 30 04 43 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002763DDCD430, 16 bytes long.
 Data: <  C             > E0 02 43 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002763DDCD7A0, 16 bytes long.
 Data: <  C             > 10 04 43 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002763DDCDF70, 16 bytes long.
 Data: <p C             > 70 04 43 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002763DDCD070, 16 bytes long.
 Data: <  A             > 18 C0 41 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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