Task 38644468
| Name | p38_3_A04_A01_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND6522_0 |
| Workunit | 31590027 |
| Created | 8 May 2026, 17:40:43 UTC |
| Sent | 8 May 2026, 17:40:47 UTC |
| Report deadline | 13 May 2026, 17:40:47 UTC |
| Received | 9 May 2026, 2:04:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649275 |
| Run time | 7 hours 5 min 8 sec |
| CPU time | 6 hours 40 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,444.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 627.00 MB |
| Peak swap size | 2.93 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:42:10 (964): wrapper (7.9.26016): starting
10:42:10 (964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A01_0.pdb
QB_A04_A01_0.xml
QB_A04_A01.inpcrd
QB_A04_A01_input.yaml
QB_A04_A01.pdb
QB_A04_A01.prmtop
QB_A04_A01_sys.xml
run.bat
run.sh
10:42:12 (964): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:42:12 (964): 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\2\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\2\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) : {3835147} normal block at 0x0000024BD491CC40, 8 bytes long.
Data: < K > 00 00 EC D4 4B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833940} normal block at 0x0000024BD65F3B00, 1080 bytes long.
Data: <X > 58 0E 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000024BD4910CF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:42:54 (5692): wrapper (7.9.26016): starting
12:42:54 (5692): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1502} normal block at 0x0000019F3C754950, 8 bytes long.
Data: < < > 00 00 A8 3C 9F 01 00 00
..\lib\diagnostics_win.cpp(417) : {295} normal block at 0x0000019F3C756530, 1080 bytes long.
Data: <D7 > 44 37 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
13:08:24 (16796): wrapper (7.9.26016): starting
13:08:24 (16796): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1502} normal block at 0x0000018FFACC4D70, 8 bytes long.
Data: < > 00 00 C6 FA 8F 01 00 00
..\lib\diagnostics_win.cpp(417) : {295} normal block at 0x0000018FFACC62D0, 1080 bytes long.
Data: <<R > 3C 52 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
13:42:33 (5744): wrapper (7.9.26016): starting
13:42:33 (5744): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
19:03:50 (5744): C:/Windows/system32/cmd.exe exited; CPU time 18163.187500
19:03:50 (5744): 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: 318364978 bytes.
Dumping objects ->
{1590} normal block at 0x000002AA282561F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1579} normal block at 0x000002AA282560A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1568} normal block at 0x000002AA28255FC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1557} normal block at 0x000002AA28256030, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1546} normal block at 0x000002AA28256500, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1515} normal block at 0x000002AA282405D0, 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) : {1502} normal block at 0x000002AA28254C20, 8 bytes long.
Data: < ( > 00 00 20 28 AA 02 00 00
{296} normal block at 0x000002AA282553A0, 8 bytes long.
Data: < g%( > 10 67 25 28 AA 02 00 00
{287} normal block at 0x000002AA28242180, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x000002AA28254BD0, 16 bytes long.
Data: < ^%( > 08 5E 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002AA282552B0, 16 bytes long.
Data: < ]%( > E0 5D 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002AA282506E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x000002AA28255030, 16 bytes long.
Data: < ]%( > B8 5D 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002AA282554E0, 16 bytes long.
Data: < ]%( > 90 5D 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002AA28255260, 16 bytes long.
Data: <h]%( > 68 5D 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002AA28255580, 16 bytes long.
Data: <@]%( > 40 5D 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002AA282562D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x000002AA28255300, 16 bytes long.
Data: < #( > A8 F0 23 28 AA 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002AA28251100, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x000002AA282551C0, 16 bytes long.
Data: < #( > 80 F0 23 28 AA 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002AA28254FE0, 16 bytes long.
Data: <X #( > 58 F0 23 28 AA 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002AA28254B80, 16 bytes long.
Data: <0 #( > 30 F0 23 28 AA 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002AA28254B30, 16 bytes long.
Data: < #( > 08 F0 23 28 AA 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002AA28254AE0, 16 bytes long.
Data: < #( > E0 EF 23 28 AA 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002AA28254F40, 16 bytes long.
Data: < #( > B8 EF 23 28 AA 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002AA28250E00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x000002AA28255170, 16 bytes long.
Data: < #( > 90 EF 23 28 AA 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002AA2823EF90, 320 bytes long.
Data: <pQ%( %( > 70 51 25 28 AA 02 00 00 00 0E 25 28 AA 02 00 00
{266} normal block at 0x000002AA282555D0, 16 bytes long.
Data: < ]%( > 20 5D 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002AA282549F0, 16 bytes long.
Data: < \%( > F8 5C 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002AA28251160, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x000002AA28254720, 16 bytes long.
Data: < \%( > D0 5C 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002AA28250B00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x000002AA28255350, 16 bytes long.
Data: < \%( > 18 5C 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002AA28255210, 16 bytes long.
Data: < [%( > F0 5B 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002AA28254D60, 16 bytes long.
Data: < [%( > C8 5B 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002AA28255080, 16 bytes long.
Data: < [%( > A0 5B 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002AA28254A40, 16 bytes long.
Data: <x[%( > 78 5B 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002AA28254860, 16 bytes long.
Data: <P[%( > 50 5B 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002AA28254F90, 16 bytes long.
Data: < $( > E0 01 24 28 AA 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002AA282401E0, 40 bytes long.
Data: < O%( $( > 90 4F 25 28 AA 02 00 00 D0 05 24 28 AA 02 00 00
{252} normal block at 0x000002AA28254A90, 16 bytes long.
Data: <0[%( > 30 5B 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002AA28254950, 16 bytes long.
Data: < [%( > 08 5B 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000002AA28250740, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x000002AA28255490, 16 bytes long.
Data: < Z%( > E0 5A 25 28 AA 02 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000002AA28255AE0, 992 bytes long.
Data: < T%( @ %( > 90 54 25 28 AA 02 00 00 40 07 25 28 AA 02 00 00
{84} normal block at 0x000002AA28250CE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x000002AA2824CE20, 16 bytes long.
Data: < #( > A0 D0 23 28 AA 02 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000002AA2823D0A0, 40 bytes long.
Data: < $( %( > 20 CE 24 28 AA 02 00 00 E0 0C 25 28 AA 02 00 00
{61} normal block at 0x000002AA2824D050, 16 bytes long.
Data: < ( > 80 EA 28 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002AA2824CDD0, 16 bytes long.
Data: <@ ( > 40 E9 28 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002AA2824D190, 16 bytes long.
Data: < W% > F8 57 25 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002AA2824DB40, 16 bytes long.
Data: < W% > D8 57 25 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002AA2824DA00, 16 bytes long.
Data: <P % > 50 04 25 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002AA2824D780, 16 bytes long.
Data: <0 % > 30 04 25 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002AA2824D140, 16 bytes long.
Data: < % > E0 02 25 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002AA2824D730, 16 bytes long.
Data: < % > 10 04 25 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000002AA2824D0A0, 16 bytes long.
Data: <p % > 70 04 25 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000002AA2824D370, 16 bytes long.
Data: < # > 18 C0 23 A6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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