Task 38620800
| Name | p38_2_A13_A31_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND7837_0 |
| Workunit | 31571910 |
| Created | 19 Apr 2026, 12:27:02 UTC |
| Sent | 19 Apr 2026, 12:27:04 UTC |
| Report deadline | 24 Apr 2026, 12:27:04 UTC |
| Received | 20 Apr 2026, 9:24:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618813 |
| Run time | 5 hours 13 min 12 sec |
| CPU time | 5 hours 13 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 86,024.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 673.80 MB |
| Peak swap size | 13.12 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:52:22 (76004): wrapper (7.9.26016): starting
08:52:22 (76004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
08:52:24 (76004): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:52:24 (76004): 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) : {3835337} normal block at 0x000001AB0D2DD030, 8 bytes long.
Data: < & > 00 00 26 0D AB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834034} normal block at 0x000001AB0D3BEA70, 1080 bytes long.
Data: < > BC 07 01 00 CD CD CD CD 84 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x000001AB0D2CDC50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:06:20 (49644): wrapper (7.9.26016): starting
09:06:20 (49644): 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) : {1645} normal block at 0x000002441319B620, 8 bytes long.
Data: < D > 00 00 BE 14 44 02 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x000002441319A6F0, 1080 bytes long.
Data: < + > B0 2B 01 00 CD CD CD CD 88 01 00 00 00 00 00 00
Object dump complete.
10:08:30 (22520): wrapper (7.9.26016): starting
10:08:30 (22520): 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) : {1645} normal block at 0x000001D617FEB580, 8 bytes long.
Data: < > 00 00 A8 19 D6 01 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x000001D617FEA420, 1080 bytes long.
Data: <8 > 38 1E 00 00 CD CD CD CD A4 01 00 00 00 00 00 00
Object dump complete.
11:09:44 (2712): wrapper (7.9.26016): starting
11:09:44 (2712): 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) : {1645} normal block at 0x00000263EF04DB90, 8 bytes long.
Data: < c > 00 00 FA EE 63 02 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x00000263EF04C670, 1080 bytes long.
Data: < > F4 EC 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
11:19:44 (79048): wrapper (7.9.26016): starting
11:19:44 (79048): 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) : {1645} normal block at 0x0000012424BAA610, 8 bytes long.
Data: < n&$ > 00 00 6E 26 24 01 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x0000012424BAB130, 1080 bytes long.
Data: < @ > E8 40 01 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
11:27:17 (75608): wrapper (7.9.26016): starting
11:27:17 (75608): 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) : {1645} normal block at 0x000001B40DA8B7B0, 8 bytes long.
Data: < > 00 00 9E 0D B4 01 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x000001B40DA8A420, 1080 bytes long.
Data: < 2 > E4 32 01 00 CD CD CD CD 88 01 00 00 00 00 00 00
Object dump complete.
12:37:24 (79324): wrapper (7.9.26016): starting
12:37:24 (79324): 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) : {1645} normal block at 0x0000028B6CEBB620, 8 bytes long.
Data: < l > 00 00 E1 6C 8B 02 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x0000028B6CEBBC30, 1080 bytes long.
Data: < " > 8C 22 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
12:55:06 (44056): wrapper (7.9.26016): starting
12:55:06 (44056): 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) : {1645} normal block at 0x0000025F5C7CD760, 8 bytes long.
Data: < u\_ > 00 00 75 5C 5F 02 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x0000025F5C7CC6F0, 1080 bytes long.
Data: < F > 84 46 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
12:59:57 (72928): wrapper (7.9.26016): starting
12:59:57 (72928): 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) : {1645} normal block at 0x0000020A50A4C630, 8 bytes long.
Data: < GR > 00 00 47 52 0A 02 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x0000020A50A4D3D0, 1080 bytes long.
Data: <L > 4C 09 01 00 CD CD CD CD A4 01 00 00 00 00 00 00
Object dump complete.
13:09:14 (68864): wrapper (7.9.26016): starting
13:09:14 (68864): 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
18:07:49 (68864): C:/Windows/system32/cmd.exe exited; CPU time 18792.093750
18:07:49 (68864): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 565338244 bytes.
Dumping objects ->
{1734} normal block at 0x000001FAACB1C6C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1723} normal block at 0x000001FAACB13710, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1712} normal block at 0x000001FAACB13320, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1701} normal block at 0x000001FAACB132B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1690} normal block at 0x000001FAACB13550, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1659} normal block at 0x000001FAACB03640, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1648} normal block at 0x000001FAACB19BC0, 140 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) : {1645} normal block at 0x000001FAACB1AA70, 8 bytes long.
Data: < > 00 00 AC AC FA 01 00 00
{991} normal block at 0x000001FAACAFEA60, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{343} normal block at 0x000001FAACB1A930, 8 bytes long.
Data: <p > 70 B2 B1 AC FA 01 00 00
{334} normal block at 0x000001FAACAFD870, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{333} normal block at 0x000001FAACB1ACA0, 16 bytes long.
Data: <x > 78 B1 B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{332} normal block at 0x000001FAACB1A2F0, 16 bytes long.
Data: <P > 50 B1 B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{331} normal block at 0x000001FAACB13E10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{330} normal block at 0x000001FAACB19FD0, 16 bytes long.
Data: <( > 28 B1 B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{329} normal block at 0x000001FAACB1A610, 16 bytes long.
Data: < > 00 B1 B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{328} normal block at 0x000001FAACB1AC00, 16 bytes long.
Data: < > D8 B0 B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{327} normal block at 0x000001FAACB1A9D0, 16 bytes long.
Data: < > B0 B0 B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{326} normal block at 0x000001FAACB136A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{325} normal block at 0x000001FAACB1A980, 16 bytes long.
Data: < > F8 E9 AF AC FA 01 00 00 00 00 00 00 00 00 00 00
{324} normal block at 0x000001FAACB13C30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{323} normal block at 0x000001FAACB1A7F0, 16 bytes long.
Data: < > D0 E9 AF AC FA 01 00 00 00 00 00 00 00 00 00 00
{321} normal block at 0x000001FAACB1A570, 16 bytes long.
Data: < > A8 E9 AF AC FA 01 00 00 00 00 00 00 00 00 00 00
{320} normal block at 0x000001FAACB1A7A0, 16 bytes long.
Data: < > 80 E9 AF AC FA 01 00 00 00 00 00 00 00 00 00 00
{319} normal block at 0x000001FAACB1A840, 16 bytes long.
Data: <X > 58 E9 AF AC FA 01 00 00 00 00 00 00 00 00 00 00
{318} normal block at 0x000001FAACB1AB10, 16 bytes long.
Data: <0 > 30 E9 AF AC FA 01 00 00 00 00 00 00 00 00 00 00
{317} normal block at 0x000001FAACB1A750, 16 bytes long.
Data: < > 08 E9 AF AC FA 01 00 00 00 00 00 00 00 00 00 00
{316} normal block at 0x000001FAACB14290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{315} normal block at 0x000001FAACB1A2A0, 16 bytes long.
Data: < > E0 E8 AF AC FA 01 00 00 00 00 00 00 00 00 00 00
{314} normal block at 0x000001FAACAFE8E0, 320 bytes long.
Data: < B > A0 A2 B1 AC FA 01 00 00 90 42 B1 AC FA 01 00 00
{313} normal block at 0x000001FAACB1A250, 16 bytes long.
Data: < > 90 B0 B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001FAACB1AD40, 16 bytes long.
Data: <h > 68 B0 B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001FAACB14470, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{310} normal block at 0x000001FAACB1A200, 16 bytes long.
Data: <@ > 40 B0 B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001FAACB13F30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{308} normal block at 0x000001FAACB1A110, 16 bytes long.
Data: < > 88 AF B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001FAACB1A390, 16 bytes long.
Data: <` > 60 AF B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001FAACB19F80, 16 bytes long.
Data: <8 > 38 AF B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001FAACB1AAC0, 16 bytes long.
Data: < > 10 AF B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001FAACB1A070, 16 bytes long.
Data: < > E8 AE B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001FAACB1A8E0, 16 bytes long.
Data: < > C0 AE B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001FAACB1A1B0, 16 bytes long.
Data: <06 > 30 36 B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001FAACB13630, 40 bytes long.
Data: < @6 > B0 A1 B1 AC FA 01 00 00 40 36 B0 AC FA 01 00 00
{299} normal block at 0x000001FAACB1A0C0, 16 bytes long.
Data: < > A0 AE B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001FAACB1A700, 16 bytes long.
Data: <x > 78 AE B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001FAACB13ED0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{296} normal block at 0x000001FAACB1A890, 16 bytes long.
Data: <P > 50 AE B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FAACB1AE50, 992 bytes long.
Data: < > > 90 A8 B1 AC FA 01 00 00 D0 3E B1 AC FA 01 00 00
{131} normal block at 0x000001FAACB13DB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{130} normal block at 0x000001FAACB0C6D0, 16 bytes long.
Data: < 7 > F0 37 B1 AC FA 01 00 00 00 00 00 00 00 00 00 00
{129} normal block at 0x000001FAACB137F0, 40 bytes long.
Data: < = > D0 C6 B0 AC FA 01 00 00 B0 3D B1 AC FA 01 00 00
{108} normal block at 0x000001FAACB0C7C0, 16 bytes long.
Data: < Ov > 80 EA 4F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{107} normal block at 0x000001FAACB0C540, 16 bytes long.
Data: <@ Ov > 40 E9 4F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x000001FAACB0C4A0, 16 bytes long.
Data: < WLv > F8 57 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x000001FAACB0C130, 16 bytes long.
Data: < WLv > D8 57 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x000001FAACB0C900, 16 bytes long.
Data: <P Lv > 50 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x000001FAACB0C450, 16 bytes long.
Data: <0 Lv > 30 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x000001FAACB0CE00, 16 bytes long.
Data: < Lv > E0 02 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x000001FAACB0C360, 16 bytes long.
Data: < Lv > 10 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x000001FAACB0C680, 16 bytes long.
Data: <p Lv > 70 04 4C 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000001FAACB0C220, 16 bytes long.
Data: < Jv > 18 C0 4A 76 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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