Task 38606440

Name	hif2a_A02_A35_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND2328_0
Workunit	31560229
Created	14 Apr 2026, 8:04:11 UTC
Sent	14 Apr 2026, 8:04:32 UTC
Report deadline	19 Apr 2026, 8:04:32 UTC
Received	14 Apr 2026, 18:48:01 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	649517
Run time	2 hours 18 min 30 sec
CPU time	2 hours 12 min 12 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	12,961.51 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	449.66 MB
Peak swap size	9.49 GB
Peak disk usage	2.88 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:01:42 (54588): wrapper (7.9.26016): starting
11:01:42 (54588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
11:01:43 (54588): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:01:43 (54588): 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) : {3848919} normal block at 0x00000228083EC8F0, 8 bytes long.
 Data: <  7 (   > 00 00 37 08 28 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3847765} normal block at 0x000002280A07EB70, 1080 bytes long.
 Data: <H               > 48 95 00 00 CD CD CD CD FC 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x00000228083E8190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:06:39 (60528): wrapper (7.9.26016): starting
11:06:39 (60528): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000001E533FF8720, 8 bytes long.
 Data: <  =4    > 00 00 3D 34 E5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001E533FF8F70, 1080 bytes long.
 Data: <        h       > F4 E2 00 00 CD CD CD CD 68 01 00 00 00 00 00 00 
Object dump complete.
11:20:50 (32428): wrapper (7.9.26016): starting
11:20:50 (32428): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x00000242DB658150, 8 bytes long.
 Data: <    B   > 00 00 B0 DB 42 02 00 00 
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x00000242DB658F40, 1080 bytes long.
 Data: <8       L       > 38 D0 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
11:24:25 (47280): wrapper (7.9.26016): starting
11:24:25 (47280): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x0000027070287C30, 8 bytes long.
 Data: <   pp   > 00 00 84 70 70 02 00 00 
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x0000027070288F70, 1080 bytes long.
 Data: <        X       > A0 DF 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
Object dump complete.
12:04:58 (48036): wrapper (7.9.26016): starting
12:04:58 (48036): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x00000204E1EE8610, 8 bytes long.
 Data: <        > 00 00 A2 E3 04 02 00 00 
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x00000204E1EE8C30, 1080 bytes long.
 Data: <        L       > E8 E5 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
14:41:42 (55432): wrapper (7.9.26016): starting
14:41:42 (55432): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000001BE1C9A8900, 8 bytes long.
 Data: <        > 00 00 97 1C BE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001BE1C9A8F70, 1080 bytes long.
 Data: <h       L       > 68 F6 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
15:27:43 (60644): wrapper (7.9.26016): starting
15:27:43 (60644): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000001FFB7D57B90, 8 bytes long.
 Data: <  ,     > 00 00 2C B8 FF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001FFB7D58F70, 1080 bytes long.
 Data: < 2      d       > BC 32 00 00 CD CD CD CD 64 01 00 00 00 00 00 00 
Object dump complete.
16:37:45 (60020): wrapper (7.9.26016): starting
16:37:45 (60020): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x0000014A1D6684A0, 8 bytes long.
 Data: <  _ J   > 00 00 5F 1D 4A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x0000014A1D668F20, 1080 bytes long.
 Data: <        0       > 98 D5 00 00 CD CD CD CD 30 01 00 00 00 00 00 00 
Object dump complete.
16:42:55 (50044): wrapper (7.9.26016): starting
16:42:55 (50044): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000001D600797D20, 8 bytes long.
 Data: <        > 00 00 C6 00 D6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001D600798F20, 1080 bytes long.
 Data: <H       \       > 48 FA 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00 
Object dump complete.
16:50:13 (65924): wrapper (7.9.26016): starting
16:50:13 (65924): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000001C02CEE8360, 8 bytes long.
 Data: <   ,    > 00 00 E5 2C C0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001C02CEE8F70, 1080 bytes long.
 Data: <        L       > 80 D1 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
17:59:10 (48928): wrapper (7.9.26016): starting
17:59:10 (48928): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000001B413917C80, 8 bytes long.
 Data: <        > 00 00 89 13 B4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001B413918F20, 1080 bytes long.
 Data: <h       L       > 68 DC 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
18:29:12 (67460): wrapper (7.9.26016): starting
18:29:12 (67460): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
20:47:41 (67460): C:/Windows/system32/cmd.exe exited; CPU time 7932.218750
20:47:41 (67460): 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: 230470988 bytes.
Dumping objects ->
{1559} normal block at 0x000002637B315E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1548} normal block at 0x000002637B315DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1537} normal block at 0x000002637B315FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1526} normal block at 0x000002637B3162C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1515} normal block at 0x000002637B316250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1484} normal block at 0x000002637B301400, 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) : {1471} normal block at 0x000002637B317D20, 8 bytes long.
 Data: <  *{c   > 00 00 2A 7B 63 02 00 00 
{318} normal block at 0x000002637B318720, 8 bytes long.
 Data: <p 1{c   > 70 8F 31 7B 63 02 00 00 
{309} normal block at 0x000002637B3098D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x000002637B317CD0, 16 bytes long.
 Data: <x 1{c           > 78 8E 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002637B3184A0, 16 bytes long.
 Data: <P 1{c           > 50 8E 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002637B310F50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x000002637B3186D0, 16 bytes long.
 Data: <( 1{c           > 28 8E 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002637B318360, 16 bytes long.
 Data: <  1{c           > 00 8E 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002637B317BE0, 16 bytes long.
 Data: <  1{c           > D8 8D 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002637B3181D0, 16 bytes long.
 Data: <  1{c           > B0 8D 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002637B316330, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x000002637B318130, 16 bytes long.
 Data: <  0{c           > C8 07 30 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002637B311B50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x000002637B317B90, 16 bytes long.
 Data: <  0{c           > A0 07 30 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002637B318310, 16 bytes long.
 Data: <x 0{c           > 78 07 30 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002637B318810, 16 bytes long.
 Data: <P 0{c           > 50 07 30 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002637B317E10, 16 bytes long.
 Data: <( 0{c           > 28 07 30 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002637B318090, 16 bytes long.
 Data: <  0{c           > 00 07 30 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002637B318AE0, 16 bytes long.
 Data: <  0{c           > D8 06 30 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002637B311790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x000002637B318590, 16 bytes long.
 Data: <  0{c           > B0 06 30 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002637B3006B0, 320 bytes long.
 Data: <  1{c     1{c   > 90 85 31 7B 63 02 00 00 90 17 31 7B 63 02 00 00 
{288} normal block at 0x000002637B318040, 16 bytes long.
 Data: <  1{c           > 90 8D 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002637B318A90, 16 bytes long.
 Data: <h 1{c           > 68 8D 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002637B311970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x000002637B317C80, 16 bytes long.
 Data: <@ 1{c           > 40 8D 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002637B311070, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x000002637B318220, 16 bytes long.
 Data: <  1{c           > 88 8C 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002637B318270, 16 bytes long.
 Data: <` 1{c           > 60 8C 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002637B317C30, 16 bytes long.
 Data: <8 1{c           > 38 8C 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002637B318540, 16 bytes long.
 Data: <  1{c           > 10 8C 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002637B317E60, 16 bytes long.
 Data: <  1{c           > E8 8B 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002637B3189F0, 16 bytes long.
 Data: <  1{c           > C0 8B 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002637B3189A0, 16 bytes long.
 Data: < a1{c           > E0 61 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002637B3161E0, 40 bytes long.
 Data: <  1{c     0{c   > A0 89 31 7B 63 02 00 00 00 14 30 7B 63 02 00 00 
{274} normal block at 0x000002637B318400, 16 bytes long.
 Data: <  1{c           > A0 8B 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002637B318950, 16 bytes long.
 Data: <x 1{c           > 78 8B 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002637B311610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x000002637B3187C0, 16 bytes long.
 Data: <P 1{c           > 50 8B 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002637B318B50, 992 bytes long.
 Data: <  1{c     1{c   > C0 87 31 7B 63 02 00 00 10 16 31 7B 63 02 00 00 
{106} normal block at 0x000002637B310EF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x000002637B30CCB0, 16 bytes long.
 Data: < a1{c           > 00 61 31 7B 63 02 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000002637B316100, 40 bytes long.
 Data: <  0{c     1{c   > B0 CC 30 7B 63 02 00 00 F0 0E 31 7B 63 02 00 00 
{83} normal block at 0x000002637B30C850, 16 bytes long.
 Data: <   T            > 80 EA 0A 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002637B30D4D0, 16 bytes long.
 Data: <@  T            > 40 E9 0A 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002637B30CBC0, 16 bytes long.
 Data: < W T            > F8 57 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002637B30D1B0, 16 bytes long.
 Data: < W T            > D8 57 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002637B30CDA0, 16 bytes long.
 Data: <P  T            > 50 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002637B30D250, 16 bytes long.
 Data: <0  T            > 30 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002637B30D480, 16 bytes long.
 Data: <   T            > E0 02 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002637B30CC60, 16 bytes long.
 Data: <   T            > 10 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002637B30CB20, 16 bytes long.
 Data: <p  T            > 70 04 07 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002637B30D700, 16 bytes long.
 Data: <   T            > 18 C0 05 54 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>