Task 38640292
| Name | p38_3_A31_A11_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND9178_0 |
| Workunit | 31587687 |
| Created | 1 May 2026, 11:22:52 UTC |
| Sent | 1 May 2026, 11:22:53 UTC |
| Report deadline | 6 May 2026, 11:22:53 UTC |
| Received | 3 May 2026, 0:58:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 617107 |
| Run time | 16 hours 26 min 8 sec |
| CPU time | 12 hours 20 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,352.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 708.14 MB |
| Peak swap size | 8.38 GB |
| Peak disk usage | 3.76 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:20:55 (15604): wrapper (7.9.26016): starting
14:20:55 (15604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A11_0.pdb
QB_A31_A11_0.xml
QB_A31_A11.inpcrd
QB_A31_A11_input.yaml
QB_A31_A11.pdb
QB_A31_A11.prmtop
QB_A31_A11_sys.xml
run.bat
run.sh
14:20:57 (15604): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:20:57 (15604): 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\15\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\15\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) : {3835399} normal block at 0x0000027BA51CDA80, 8 bytes long.
Data: < g { > 00 00 67 A5 7B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000027BA70646D0, 1080 bytes long.
Data: <H$ T > 48 24 01 00 CD CD CD CD 54 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027BA51C0C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:23:39 (26176): wrapper (7.9.26016): starting
15:23:39 (26176): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1745} normal block at 0x000002262E125D70, 8 bytes long.
Data: < v.& > 00 00 76 2E 26 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002262E1268E0, 1080 bytes long.
Data: < ` d > D8 60 00 00 CD CD CD CD 64 01 00 00 00 00 00 00
Object dump complete.
19:54:34 (14872): wrapper (7.9.26016): starting
19:54:34 (14872): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1745} normal block at 0x000002B50E585A00, 8 bytes long.
Data: < > 00 00 02 10 B5 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002B50E586A20, 1080 bytes long.
Data: <$ P > 24 0B 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
05:00:00 (6652): wrapper (7.9.26016): starting
05:00:00 (6652): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1745} normal block at 0x000001ACBF255550, 8 bytes long.
Data: < a > 00 00 61 BF AC 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001ACBF2568E0, 1080 bytes long.
Data: <,b ( > 2C 62 00 00 CD CD CD CD 28 01 00 00 00 00 00 00
Object dump complete.
17:11:54 (33696): wrapper (7.9.26016): starting
17:11:54 (33696): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:57:19 (33696): C:/Windows/system32/cmd.exe exited; CPU time 10202.031250
20:57:19 (33696): 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: 248323667 bytes.
Dumping objects ->
{1833} normal block at 0x000001571F974BB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1822} normal block at 0x000001571F974A60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1811} normal block at 0x000001571F974D70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1800} normal block at 0x000001571F974B40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1789} normal block at 0x000001571F974AD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1758} normal block at 0x000001571F95EE50, 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) : {1745} normal block at 0x000001571F9760A0, 8 bytes long.
Data: < W > 00 00 8D 1F 57 01 00 00
{305} normal block at 0x000001571F975920, 8 bytes long.
Data: < h W > F0 68 97 1F 57 01 00 00
{296} normal block at 0x000001571F966280, 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 0x000001571F976140, 16 bytes long.
Data: < g W > F8 67 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001571F976370, 16 bytes long.
Data: < g W > D0 67 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001571F96FBE0, 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 0x000001571F975790, 16 bytes long.
Data: < g W > A8 67 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001571F976320, 16 bytes long.
Data: < g W > 80 67 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001571F9758D0, 16 bytes long.
Data: <Xg W > 58 67 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001571F975D30, 16 bytes long.
Data: <0g W > 30 67 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001571F974C90, 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 0x000001571F975A60, 16 bytes long.
Data: < W > D8 90 96 1F 57 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001571F96FE80, 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 0x000001571F9756F0, 16 bytes long.
Data: < W > B0 90 96 1F 57 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001571F975880, 16 bytes long.
Data: < W > 88 90 96 1F 57 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001571F975830, 16 bytes long.
Data: <` W > 60 90 96 1F 57 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001571F975E20, 16 bytes long.
Data: <8 W > 38 90 96 1F 57 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001571F975650, 16 bytes long.
Data: < W > 10 90 96 1F 57 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001571F9756A0, 16 bytes long.
Data: < W > E8 8F 96 1F 57 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001571F9703C0, 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 0x000001571F975C40, 16 bytes long.
Data: < W > C0 8F 96 1F 57 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001571F968FC0, 320 bytes long.
Data: <@\ W W > 40 5C 97 1F 57 01 00 00 C0 03 97 1F 57 01 00 00
{275} normal block at 0x000001571F975E70, 16 bytes long.
Data: < g W > 10 67 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001571F976000, 16 bytes long.
Data: < f W > E8 66 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001571F96FB20, 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 0x000001571F975C90, 16 bytes long.
Data: < f W > C0 66 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001571F970420, 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 0x000001571F976190, 16 bytes long.
Data: < f W > 08 66 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001571F975BA0, 16 bytes long.
Data: < e W > E0 65 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001571F9757E0, 16 bytes long.
Data: < e W > B8 65 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001571F975B00, 16 bytes long.
Data: < e W > 90 65 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001571F975A10, 16 bytes long.
Data: <he W > 68 65 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001571F975B50, 16 bytes long.
Data: <@e W > 40 65 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001571F975740, 16 bytes long.
Data: <PN W > 50 4E 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001571F974E50, 40 bytes long.
Data: <@W W P W > 40 57 97 1F 57 01 00 00 50 EE 95 1F 57 01 00 00
{261} normal block at 0x000001571F975AB0, 16 bytes long.
Data: < e W > 20 65 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001571F976050, 16 bytes long.
Data: < d W > F8 64 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001571F970300, 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 0x000001571F975CE0, 16 bytes long.
Data: < d W > D0 64 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001571F9764D0, 992 bytes long.
Data: < \ W W > E0 5C 97 1F 57 01 00 00 00 03 97 1F 57 01 00 00
{93} normal block at 0x000001571F96FB80, 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 0x000001571F96F620, 16 bytes long.
Data: < I W > 10 49 97 1F 57 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001571F974910, 40 bytes long.
Data: < W W > 20 F6 96 1F 57 01 00 00 80 FB 96 1F 57 01 00 00
{70} normal block at 0x000001571F96F530, 16 bytes long.
Data: < : > 80 EA 3A DA F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001571F96F580, 16 bytes long.
Data: <@ : > 40 E9 3A DA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001571F96F6C0, 16 bytes long.
Data: < W7 > F8 57 37 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001571F96ECC0, 16 bytes long.
Data: < W7 > D8 57 37 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001571F96F5D0, 16 bytes long.
Data: <P 7 > 50 04 37 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001571F96F1C0, 16 bytes long.
Data: <0 7 > 30 04 37 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001571F96E810, 16 bytes long.
Data: < 7 > E0 02 37 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001571F96EFE0, 16 bytes long.
Data: < 7 > 10 04 37 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001571F96ED10, 16 bytes long.
Data: <p 7 > 70 04 37 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001571F96F210, 16 bytes long.
Data: < 5 > 18 C0 35 DA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra