Task 38644921
| Name | p38_3_A26_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND7261_1 |
| Workunit | 31590060 |
| Created | 10 May 2026, 15:43:24 UTC |
| Sent | 10 May 2026, 15:43:27 UTC |
| Report deadline | 15 May 2026, 15:43:27 UTC |
| Received | 11 May 2026, 22:21:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648551 |
| Run time | 6 hours 44 min 58 sec |
| CPU time | 6 hours 17 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,678.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 658.21 MB |
| Peak swap size | 3.88 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:50:55 (8092): wrapper (7.9.26016): starting
17:50:55 (8092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
17:50:56 (8092): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:50:56 (8092): 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) : {3835106} normal block at 0x0000016596DA6070, 8 bytes long.
Data: < n e > 00 00 6E 98 65 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x0000016598836B60, 1080 bytes long.
Data: < \ > BC 09 00 00 CD CD CD CD 5C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000016596DB14B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:58:43 (4188): wrapper (7.9.26016): starting
17:58:43 (4188): 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) : {1457} normal block at 0x000001AEF74B2EF0, 8 bytes long.
Data: < F > 00 00 46 F7 AE 01 00 00
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x000001AEF74B37E0, 1080 bytes long.
Data: < % > F0 25 00 00 CD CD CD CD A0 00 00 00 00 00 00 00
Object dump complete.
18:08:53 (2076): wrapper (7.9.26016): starting
18:08:53 (2076): 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) : {1457} normal block at 0x0000014AF83950E0, 8 bytes long.
Data: < J > 00 00 C6 F9 4A 01 00 00
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x0000014AF8395980, 1080 bytes long.
Data: << X > 3C 1A 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
Object dump complete.
19:22:01 (13248): wrapper (7.9.26016): starting
19:22:01 (13248): 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) : {1457} normal block at 0x000001A71A1B2950, 8 bytes long.
Data: < > 00 00 AC 1B A7 01 00 00
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x000001A71A1B37E0, 1080 bytes long.
Data: <d H > 64 0A 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
19:26:51 (8852): wrapper (7.9.26016): starting
19:26:51 (8852): 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.
17:24:27 (11384): wrapper (7.9.26016): starting
17:24:27 (11384): 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) : {1457} normal block at 0x000001FBE5722EF0, 8 bytes long.
Data: < l > 00 00 6C E5 FB 01 00 00
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x000001FBE57237E0, 1080 bytes long.
Data: << > 3C 07 00 00 CD CD CD CD A0 00 00 00 00 00 00 00
Object dump complete.
20:23:09 (3400): wrapper (7.9.26016): starting
20:23:09 (3400): 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
00:19:25 (3400): C:/Windows/system32/cmd.exe exited; CPU time 12847.343750
00:19:25 (3400): 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: 170949168 bytes.
Dumping objects ->
{1545} normal block at 0x0000026D5033C780, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x0000026D5033C940, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x0000026D5033C550, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1512} normal block at 0x0000026D5033CB70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1501} normal block at 0x0000026D5033CB00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1470} normal block at 0x0000026D5032B380, 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) : {1457} normal block at 0x0000026D50342490, 8 bytes long.
Data: < Qm > 00 00 D1 51 6D 02 00 00
{300} normal block at 0x0000026D503430C0, 8 bytes long.
Data: < 74Pm > D0 37 34 50 6D 02 00 00
{291} normal block at 0x0000026D503260C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000026D50343020, 16 bytes long.
Data: < 64Pm > D8 36 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026D50343070, 16 bytes long.
Data: < 64Pm > B0 36 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026D5033AF50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000026D50342FD0, 16 bytes long.
Data: < 64Pm > 88 36 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026D50342EE0, 16 bytes long.
Data: <`64Pm > 60 36 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026D50342BC0, 16 bytes long.
Data: <864Pm > 38 36 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026D50342B70, 16 bytes long.
Data: < 64Pm > 10 36 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026D5033CA90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000026D50342A80, 16 bytes long.
Data: <X`2Pm > 58 60 32 50 6D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026D5033ABF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000026D50342F80, 16 bytes long.
Data: <0`2Pm > 30 60 32 50 6D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026D50342F30, 16 bytes long.
Data: < `2Pm > 08 60 32 50 6D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026D50342850, 16 bytes long.
Data: < _2Pm > E0 5F 32 50 6D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026D50343200, 16 bytes long.
Data: < _2Pm > B8 5F 32 50 6D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026D50342760, 16 bytes long.
Data: < _2Pm > 90 5F 32 50 6D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026D50342AD0, 16 bytes long.
Data: <h_2Pm > 68 5F 32 50 6D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026D5033A830, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000026D50342710, 16 bytes long.
Data: <@_2Pm > 40 5F 32 50 6D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026D50325F40, 320 bytes long.
Data: < '4Pm 0 3Pm > 10 27 34 50 6D 02 00 00 30 A8 33 50 6D 02 00 00
{270} normal block at 0x0000026D50342E90, 16 bytes long.
Data: < 54Pm > F0 35 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026D50343110, 16 bytes long.
Data: < 54Pm > C8 35 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026D5033A7D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000026D50342E40, 16 bytes long.
Data: < 54Pm > A0 35 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026D5033A770, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000026D503426C0, 16 bytes long.
Data: < 44Pm > E8 34 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026D50342670, 16 bytes long.
Data: < 44Pm > C0 34 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026D50342DF0, 16 bytes long.
Data: < 44Pm > 98 34 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026D50342620, 16 bytes long.
Data: <p44Pm > 70 34 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026D503431B0, 16 bytes long.
Data: <H44Pm > 48 34 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026D50342D50, 16 bytes long.
Data: < 44Pm > 20 34 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026D503423F0, 16 bytes long.
Data: < 3Pm > B0 C9 33 50 6D 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026D5033C9B0, 40 bytes long.
Data: < #4Pm 2Pm > F0 23 34 50 6D 02 00 00 80 B3 32 50 6D 02 00 00
{256} normal block at 0x0000026D50342D00, 16 bytes long.
Data: < 44Pm > 00 34 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000026D50342800, 16 bytes long.
Data: < 34Pm > D8 33 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000026D5033A9B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000026D50342CB0, 16 bytes long.
Data: < 34Pm > B0 33 34 50 6D 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000026D503433B0, 992 bytes long.
Data: < ,4Pm 3Pm > B0 2C 34 50 6D 02 00 00 B0 A9 33 50 6D 02 00 00
{88} normal block at 0x0000026D5033B250, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000026D503366F0, 16 bytes long.
Data: <0 3Pm > 30 C6 33 50 6D 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000026D5033C630, 40 bytes long.
Data: < f3Pm P 3Pm > F0 66 33 50 6D 02 00 00 50 B2 33 50 6D 02 00 00
{65} normal block at 0x0000026D50336600, 16 bytes long.
Data: < A > 80 EA 41 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026D50336290, 16 bytes long.
Data: <@ A > 40 E9 41 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026D50335B10, 16 bytes long.
Data: < W> > F8 57 3E BD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026D50335980, 16 bytes long.
Data: < W> > D8 57 3E BD F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026D50335FC0, 16 bytes long.
Data: <P > > 50 04 3E BD F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000026D50336470, 16 bytes long.
Data: <0 > > 30 04 3E BD F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000026D50335CF0, 16 bytes long.
Data: < > > E0 02 3E BD F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000026D503366A0, 16 bytes long.
Data: < > > 10 04 3E BD F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000026D50336060, 16 bytes long.
Data: <p > > 70 04 3E BD F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000026D50336240, 16 bytes long.
Data: < < > 18 C0 3C BD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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