| Name | p38_2_A08_A20_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND1128_0 |
| Workunit | 31569816 |
| Created | 18 Apr 2026, 11:39:53 UTC |
| Sent | 18 Apr 2026, 11:39:57 UTC |
| Report deadline | 23 Apr 2026, 11:39:57 UTC |
| Received | 18 Apr 2026, 22:27:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 598310 |
| Run time | 6 hours 58 min 8 sec |
| CPU time | 6 hours 58 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,444.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 671.20 MB |
| Peak swap size | 6.71 GB |
| Peak disk usage | 3.08 GB |
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:41:12 (15220): wrapper (7.9.26016): starting
04:41:12 (15220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
04:41:13 (15220): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:41:13 (15220): 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\4\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\4\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) : {3835111} normal block at 0x000001C47079D730, 8 bytes long.
Data: < qp > 00 00 71 70 C4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001C47087EB80, 1080 bytes long.
Data: < > CC 8E 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C4707916B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:20:47 (24832): wrapper (7.9.26016): starting
07:20:47 (24832): 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\4\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 0x0000019EACBC5DD0, 8 bytes long.
Data: < > 00 00 B4 AC 9E 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000019EACBC6B70, 1080 bytes long.
Data: <$ > 24 9A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:41:34 (16868): wrapper (7.9.26016): starting
08:41:34 (16868): 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\4\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 0x000001B8A67C6180, 8 bytes long.
Data: < > 00 00 C2 A6 B8 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001B8A67C6AC0, 1080 bytes long.
Data: < > FC 0F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:52:36 (12160): wrapper (7.9.26016): starting
08:52:36 (12160): 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\4\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 0x000001E47AAB5D50, 8 bytes long.
Data: < z > 00 00 A4 7A E4 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001E47AAB6820, 1080 bytes long.
Data: < > A0 85 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
09:47:46 (17892): wrapper (7.9.26016): starting
09:47:46 (17892): 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\4\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 0x00000275A0015FF0, 8 bytes long.
Data: < I u > 00 00 49 A0 75 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000275A0016AC0, 1080 bytes long.
Data: < > E4 B2 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
10:12:00 (44096): wrapper (7.9.26016): starting
10:12:00 (44096): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
15:27:01 (44096): C:/Windows/system32/cmd.exe exited; CPU time 18979.687500
15:27:01 (44096): 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: 362676050 bytes.
Dumping objects ->
{1545} normal block at 0x000001B4F3014DE0, 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 0x000001B4F3014980, 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 0x000001B4F3014A60, 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 0x000001B4F3014BB0, 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 0x000001B4F3014C20, 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 0x000001B4F2FFF450, 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 0x000001B4F3015AF0, 8 bytes long.
Data: < C > 00 00 43 F3 B4 01 00 00
{305} normal block at 0x000001B4F3016400, 8 bytes long.
Data: < j > C0 6A 01 F3 B4 01 00 00
{296} normal block at 0x000001B4F30024E0, 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 0x000001B4F30159B0, 16 bytes long.
Data: < i > C8 69 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B4F3016180, 16 bytes long.
Data: < i > A0 69 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B4F300F700, 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 0x000001B4F3016540, 16 bytes long.
Data: <xi > 78 69 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B4F30156E0, 16 bytes long.
Data: <Pi > 50 69 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B4F3015960, 16 bytes long.
Data: <(i > 28 69 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B4F30160E0, 16 bytes long.
Data: < i > 00 69 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B4F30149F0, 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 0x000001B4F3015820, 16 bytes long.
Data: < + > 08 2B 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B4F300FB20, 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 0x000001B4F3015910, 16 bytes long.
Data: < * > E0 2A 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B4F3016130, 16 bytes long.
Data: < * > B8 2A 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B4F3016090, 16 bytes long.
Data: < * > 90 2A 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B4F3016040, 16 bytes long.
Data: <h* > 68 2A 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B4F3015FF0, 16 bytes long.
Data: <@* > 40 2A 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B4F3015AA0, 16 bytes long.
Data: < * > 18 2A 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B4F300F820, 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 0x000001B4F30164F0, 16 bytes long.
Data: < ) > F0 29 00 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B4F30029F0, 320 bytes long.
Data: < d > F0 64 01 F3 B4 01 00 00 20 F8 00 F3 B4 01 00 00
{275} normal block at 0x000001B4F3016310, 16 bytes long.
Data: < h > E0 68 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B4F3015F50, 16 bytes long.
Data: < h > B8 68 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B4F300FA60, 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 0x000001B4F3015F00, 16 bytes long.
Data: < h > 90 68 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B4F3010360, 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 0x000001B4F30158C0, 16 bytes long.
Data: < g > D8 67 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B4F30165E0, 16 bytes long.
Data: < g > B0 67 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B4F3015E60, 16 bytes long.
Data: < g > 88 67 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B4F3015A50, 16 bytes long.
Data: <`g > 60 67 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B4F3015FA0, 16 bytes long.
Data: <8g > 38 67 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B4F3015780, 16 bytes long.
Data: < g > 10 67 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B4F3015BE0, 16 bytes long.
Data: < N > C0 4E 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B4F3014EC0, 40 bytes long.
Data: < [ P > E0 5B 01 F3 B4 01 00 00 50 F4 FF F2 B4 01 00 00
{261} normal block at 0x000001B4F3015E10, 16 bytes long.
Data: < f > F0 66 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B4F3015DC0, 16 bytes long.
Data: < f > C8 66 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B4F300FF40, 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 0x000001B4F3015EB0, 16 bytes long.
Data: < f > A0 66 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B4F30166A0, 992 bytes long.
Data: < ^ @ > B0 5E 01 F3 B4 01 00 00 40 FF 00 F3 B4 01 00 00
{93} normal block at 0x000001B4F300F6A0, 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 0x000001B4F300D680, 16 bytes long.
Data: < H > A0 48 01 F3 B4 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001B4F30148A0, 40 bytes long.
Data: < > 80 D6 00 F3 B4 01 00 00 A0 F6 00 F3 B4 01 00 00
{70} normal block at 0x000001B4F300D9A0, 16 bytes long.
Data: < s > 80 EA 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B4F300DEA0, 16 bytes long.
Data: <@ s > 40 E9 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B4F300D270, 16 bytes long.
Data: < Wp > F8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B4F300D4F0, 16 bytes long.
Data: < Wp > D8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B4F300DDB0, 16 bytes long.
Data: <P p > 50 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B4F300DAE0, 16 bytes long.
Data: <0 p > 30 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B4F300D1D0, 16 bytes long.
Data: < p > E0 02 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B4F300D6D0, 16 bytes long.
Data: < p > 10 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B4F300DE50, 16 bytes long.
Data: <p p > 70 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B4F300DE00, 16 bytes long.
Data: < n > 18 C0 6E 95 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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