Task 38622459
| Name | p38_A27_A28_r0_2-QUICO_ATM_OpenFF_p38-3-6-RND0865_0 |
| Workunit | 31573213 |
| Created | 20 Apr 2026, 18:23:13 UTC |
| Sent | 20 Apr 2026, 18:23:19 UTC |
| Report deadline | 25 Apr 2026, 18:23:19 UTC |
| Received | 21 Apr 2026, 17:34:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 520656 |
| Run time | 5 hours 55 min 13 sec |
| CPU time | 5 hours 55 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,457.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 676.10 MB |
| Peak swap size | 6.75 GB |
| Peak disk usage | 3.74 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:12:28 (6416): wrapper (7.9.26016): starting
04:12:28 (6416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A28_0.pdb
QB_A27_A28_0.xml
QB_A27_A28.inpcrd
QB_A27_A28_input.yaml
QB_A27_A28.pdb
QB_A27_A28.prmtop
QB_A27_A28_sys.xml
run.bat
run.sh
04:12:29 (6416): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:12:29 (6416): 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) : {3835168} normal block at 0x0000017E8733DCB0, 8 bytes long.
Data: < ~ ~ > 00 00 7E 87 7E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000017E8732D9E0, 1080 bytes long.
Data: < 2 > A0 32 00 00 CD CD CD CD 20 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000017E87331050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:55:37 (17376): wrapper (7.9.26016): starting
06:55:37 (17376): 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) : {1514} normal block at 0x000001F00DB361F0, 8 bytes long.
Data: < > 00 00 18 0E F0 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001F00DB36D60, 1080 bytes long.
Data: <H. > 48 2E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:01:00 (14552): wrapper (7.9.26016): starting
07:01:00 (14552): 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) : {1514} normal block at 0x000001EEA6C66660, 8 bytes long.
Data: < > 00 00 F9 A6 EE 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001EEA6C66E10, 1080 bytes long.
Data: < C > B4 43 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
07:03:42 (11288): wrapper (7.9.26016): starting
07:03:42 (11288): 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) : {1514} normal block at 0x00000244A48762D0, 8 bytes long.
Data: < D > 00 00 CC A4 44 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000244A4876E40, 1080 bytes long.
Data: <8% > 38 25 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:08:58 (2364): wrapper (7.9.26016): starting
07:08:58 (2364): 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) : {1514} normal block at 0x000001203C156290, 8 bytes long.
Data: < [< > 00 00 5B 3C 20 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001203C156D60, 1080 bytes long.
Data: <x > 78 0A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:27:41 (2344): wrapper (7.9.26016): starting
07:27:41 (2344): 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) : {1514} normal block at 0x000001868C516060, 8 bytes long.
Data: < > 00 00 EF 8D 86 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001868C516D60, 1080 bytes long.
Data: < # > E8 23 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:49:39 (7664): wrapper (7.9.26016): starting
08:49:39 (7664): 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) : {1514} normal block at 0x0000022AD5ED5870, 8 bytes long.
Data: < * > 00 00 8A D7 2A 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000022AD5ED6930, 1080 bytes long.
Data: <D > 44 0F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
09:06:03 (18416): wrapper (7.9.26016): starting
09:06:03 (18416): 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
13:30:52 (18416): C:/Windows/system32/cmd.exe exited; CPU time 16162.671875
13:30:52 (18416): 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: 200631492 bytes.
Dumping objects ->
{1602} normal block at 0x00000161D19F50D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1591} normal block at 0x00000161D19F5290, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x00000161D19F4E30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1569} normal block at 0x00000161D19F4DC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1558} normal block at 0x00000161D19F5220, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1527} normal block at 0x00000161D19E0470, 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) : {1514} normal block at 0x00000161D19F64B0, 8 bytes long.
Data: < a > 00 00 D1 D1 61 01 00 00
{305} normal block at 0x00000161D19F5920, 8 bytes long.
Data: <`l a > 60 6C 9F D1 61 01 00 00
{296} normal block at 0x00000161D19DEF40, 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 0x00000161D19F5F10, 16 bytes long.
Data: <hk a > 68 6B 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000161D19F5A10, 16 bytes long.
Data: <@k a > 40 6B 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000161D19F12F0, 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 0x00000161D19F6690, 16 bytes long.
Data: < k a > 18 6B 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000161D19F5E70, 16 bytes long.
Data: < j a > F0 6A 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000161D19F5BF0, 16 bytes long.
Data: < j a > C8 6A 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000161D19F6640, 16 bytes long.
Data: < j a > A0 6A 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000161D19F4F10, 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 0x00000161D19F6320, 16 bytes long.
Data: <h) a > 68 29 9E D1 61 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000161D19F1170, 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 0x00000161D19F5D80, 16 bytes long.
Data: <@) a > 40 29 9E D1 61 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000161D19F59C0, 16 bytes long.
Data: < ) a > 18 29 9E D1 61 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000161D19F66E0, 16 bytes long.
Data: < ( a > F0 28 9E D1 61 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000161D19F5B50, 16 bytes long.
Data: < ( a > C8 28 9E D1 61 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000161D19F5CE0, 16 bytes long.
Data: < ( a > A0 28 9E D1 61 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000161D19F65F0, 16 bytes long.
Data: <x( a > 78 28 9E D1 61 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000161D19F1BF0, 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 0x00000161D19F6500, 16 bytes long.
Data: <P( a > 50 28 9E D1 61 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000161D19E2850, 320 bytes long.
Data: < e a a > 00 65 9F D1 61 01 00 00 F0 1B 9F D1 61 01 00 00
{275} normal block at 0x00000161D19F6280, 16 bytes long.
Data: < j a > 80 6A 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000161D19F5BA0, 16 bytes long.
Data: <Xj a > 58 6A 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000161D19F1410, 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 0x00000161D19F5EC0, 16 bytes long.
Data: <0j a > 30 6A 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000161D19F1B30, 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 0x00000161D19F5D30, 16 bytes long.
Data: <xi a > 78 69 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000161D19F65A0, 16 bytes long.
Data: <Pi a > 50 69 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000161D19F5B00, 16 bytes long.
Data: <(i a > 28 69 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000161D19F5970, 16 bytes long.
Data: < i a > 00 69 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000161D19F6460, 16 bytes long.
Data: < h a > D8 68 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000161D19F6140, 16 bytes long.
Data: < h a > B0 68 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000161D19F5DD0, 16 bytes long.
Data: <PM a > 50 4D 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000161D19F4D50, 40 bytes long.
Data: < ] a p a > D0 5D 9F D1 61 01 00 00 70 04 9E D1 61 01 00 00
{261} normal block at 0x00000161D19F6370, 16 bytes long.
Data: < h a > 90 68 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000161D19F5E20, 16 bytes long.
Data: <hh a > 68 68 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000161D19F1830, 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 0x00000161D19F5C90, 16 bytes long.
Data: <@h a > 40 68 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000161D19F6840, 992 bytes long.
Data: < \ a 0 a > 90 5C 9F D1 61 01 00 00 30 18 9F D1 61 01 00 00
{93} normal block at 0x00000161D19F15F0, 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 0x00000161D19EDF90, 16 bytes long.
Data: <`P a > 60 50 9F D1 61 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000161D19F5060, 40 bytes long.
Data: < a a > 90 DF 9E D1 61 01 00 00 F0 15 9F D1 61 01 00 00
{70} normal block at 0x00000161D19ED220, 16 bytes long.
Data: < Lw > 80 EA 4C 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000161D19ED040, 16 bytes long.
Data: <@ Lw > 40 E9 4C 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000161D19EDCC0, 16 bytes long.
Data: < WIw > F8 57 49 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000161D19EDD60, 16 bytes long.
Data: < WIw > D8 57 49 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000161D19ED130, 16 bytes long.
Data: <P Iw > 50 04 49 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000161D19EDEA0, 16 bytes long.
Data: <0 Iw > 30 04 49 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000161D19ED1D0, 16 bytes long.
Data: < Iw > E0 02 49 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000161D19ED180, 16 bytes long.
Data: < Iw > 10 04 49 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000161D19EDE50, 16 bytes long.
Data: <p Iw > 70 04 49 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000161D19EDEF0, 16 bytes long.
Data: < Gw > 18 C0 47 77 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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