Task 38607809
| Name | MCL1_A07_A31_r0_1-QUICO_ATM_OpenFF_MCL1-1-6-RND3858_0 |
| Workunit | 31561247 |
| Created | 14 Apr 2026, 13:56:00 UTC |
| Sent | 14 Apr 2026, 13:56:19 UTC |
| Report deadline | 19 Apr 2026, 13:56:19 UTC |
| Received | 14 Apr 2026, 20:20:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651945 |
| Run time | 3 hours 23 min 5 sec |
| CPU time | 3 hours 21 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,350.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 459.98 MB |
| Peak swap size | 8.03 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:31:38 (13496): wrapper (7.9.26016): starting
11:31:38 (13496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A31_0.pdb
QB_A07_A31_0.xml
QB_A07_A31.inpcrd
QB_A07_A31_input.yaml
QB_A07_A31.pdb
QB_A07_A31.prmtop
QB_A07_A31_sys.xml
run.bat
run.sh
11:31:39 (13496): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:31:39 (13496): 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\11\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\11\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 0x0000014EDA26F330, 8 bytes long.
Data: < N > 00 00 1F DA 4E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000014EDC0548B0, 1080 bytes long.
Data: <Xn H > 58 6E 00 00 CD CD CD CD 48 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000014EDA262640, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:19:33 (11772): wrapper (7.9.26016): starting
12:19:33 (11772): 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\11\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 0x000001B052705CC0, 8 bytes long.
Data: < mR > 00 00 6D 52 B0 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001B0527067E0, 1080 bytes long.
Data: < > EC 13 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
12:30:04 (32016): wrapper (7.9.26016): starting
12:30:04 (32016): 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\11\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 0x000001B1276F5C20, 8 bytes long.
Data: < ' > 00 00 AB 27 B1 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001B1276F6790, 1080 bytes long.
Data: < T > 18 54 00 00 CD CD CD CD A0 01 00 00 00 00 00 00
Object dump complete.
12:43:52 (3820): wrapper (7.9.26016): starting
12:43:52 (3820): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:06:56 (3820): C:/Windows/system32/cmd.exe exited; CPU time 12081.218750
16:06:56 (3820): 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: 230580907 bytes.
Dumping objects ->
{1602} normal block at 0x0000022884ED4940, 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 0x0000022884ED44E0, 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 0x0000022884ED4470, 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 0x0000022884ED4860, 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 0x0000022884ED47F0, 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 0x0000022884EC01B0, 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 0x0000022884ED5D00, 8 bytes long.
Data: < ( > 00 00 E6 84 28 02 00 00
{305} normal block at 0x0000022884ED5E90, 8 bytes long.
Data: <`d ( > 60 64 ED 84 28 02 00 00
{296} normal block at 0x0000022884EBF4A0, 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 0x0000022884ED5F30, 16 bytes long.
Data: <hc ( > 68 63 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022884ED5BC0, 16 bytes long.
Data: <@c ( > 40 63 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022884ED0F10, 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 0x0000022884ED57B0, 16 bytes long.
Data: < c ( > 18 63 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022884ED5710, 16 bytes long.
Data: < b ( > F0 62 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022884ED5DA0, 16 bytes long.
Data: < b ( > C8 62 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022884ED52B0, 16 bytes long.
Data: < b ( > A0 62 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022884ED4A20, 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 0x0000022884ED5080, 16 bytes long.
Data: < ( > 98 14 EC 84 28 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022884ED0C10, 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 0x0000022884ED5620, 16 bytes long.
Data: <p ( > 70 14 EC 84 28 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022884ED5260, 16 bytes long.
Data: <H ( > 48 14 EC 84 28 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022884ED5170, 16 bytes long.
Data: < ( > 20 14 EC 84 28 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022884ED58F0, 16 bytes long.
Data: < ( > F8 13 EC 84 28 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022884ED5B20, 16 bytes long.
Data: < ( > D0 13 EC 84 28 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022884ED5D50, 16 bytes long.
Data: < ( > A8 13 EC 84 28 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022884ED1030, 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 0x0000022884ED5850, 16 bytes long.
Data: < ( > 80 13 EC 84 28 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022884EC1380, 320 bytes long.
Data: <PX ( 0 ( > 50 58 ED 84 28 02 00 00 30 10 ED 84 28 02 00 00
{275} normal block at 0x0000022884ED5760, 16 bytes long.
Data: < b ( > 80 62 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022884ED5210, 16 bytes long.
Data: <Xb ( > 58 62 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022884ED0EB0, 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 0x0000022884ED51C0, 16 bytes long.
Data: <0b ( > 30 62 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022884ED0910, 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 0x0000022884ED5E40, 16 bytes long.
Data: <xa ( > 78 61 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022884ED53F0, 16 bytes long.
Data: <Pa ( > 50 61 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022884ED55D0, 16 bytes long.
Data: <(a ( > 28 61 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022884ED54E0, 16 bytes long.
Data: < a ( > 00 61 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022884ED5B70, 16 bytes long.
Data: < ` ( > D8 60 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022884ED5940, 16 bytes long.
Data: < ` ( > B0 60 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022884ED5FD0, 16 bytes long.
Data: <pK ( > 70 4B ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022884ED4B70, 40 bytes long.
Data: < _ ( ( > D0 5F ED 84 28 02 00 00 B0 01 EC 84 28 02 00 00
{261} normal block at 0x0000022884ED58A0, 16 bytes long.
Data: < ` ( > 90 60 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022884ED5F80, 16 bytes long.
Data: <h` ( > 68 60 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022884ED0550, 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 0x0000022884ED5A30, 16 bytes long.
Data: <@` ( > 40 60 ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022884ED6040, 992 bytes long.
Data: <0Z ( P ( > 30 5A ED 84 28 02 00 00 50 05 ED 84 28 02 00 00
{93} normal block at 0x0000022884ED0BB0, 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 0x0000022884ECD160, 16 bytes long.
Data: < K ( > 00 4B ED 84 28 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000022884ED4B00, 40 bytes long.
Data: <` ( ( > 60 D1 EC 84 28 02 00 00 B0 0B ED 84 28 02 00 00
{70} normal block at 0x0000022884ECCF30, 16 bytes long.
Data: < > 80 EA FE B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022884ECD390, 16 bytes long.
Data: <@ > 40 E9 FE B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022884ECCE90, 16 bytes long.
Data: < W > F8 57 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022884ECD2A0, 16 bytes long.
Data: < W > D8 57 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022884ECCEE0, 16 bytes long.
Data: <P > 50 04 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022884ECDB10, 16 bytes long.
Data: <0 > 30 04 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022884ECD570, 16 bytes long.
Data: < > E0 02 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022884ECD340, 16 bytes long.
Data: < > 10 04 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022884ECD750, 16 bytes long.
Data: <p > 70 04 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022884ECD700, 16 bytes long.
Data: < > 18 C0 F9 B9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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