Task 38610746
| Name | JNK1_A14_A05_r0_1-QUICO_ATM_OpenFF_JNK1-3-6-RND5683_1 |
| Workunit | 31563584 |
| Created | 15 Apr 2026, 12:40:40 UTC |
| Sent | 15 Apr 2026, 12:41:03 UTC |
| Report deadline | 20 Apr 2026, 12:41:03 UTC |
| Received | 15 Apr 2026, 17:00:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 541192 |
| Run time | 3 hours 38 min 20 sec |
| CPU time | 3 hours 38 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 52,233.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 715.27 MB |
| Peak swap size | 13.01 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:26:54 (30508): wrapper (7.9.26016): starting
15:26:54 (30508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
15:26:56 (30508): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:26:56 (30508): 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 'J:\BOINC\data\slots\32\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 'J:\BOINC\data\slots\32\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.
tar: run.log: file changed as we read it
18:59:33 (30508): C:/Windows/system32/cmd.exe exited; CPU time 13100.484375
18:59:33 (30508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 281525922 bytes.
Dumping objects ->
{3835584} normal block at 0x0000020622EE6180, 48 bytes long.
Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835573} normal block at 0x0000020624BFFE80, 32 bytes long.
Data: <HOME=J:\BOINC\da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835562} normal block at 0x0000020624BFFDC0, 32 bytes long.
Data: <TMP=J:\BOINC\dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 74
{3835551} normal block at 0x0000020624BFFC40, 32 bytes long.
Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835540} normal block at 0x0000020624C013E0, 32 bytes long.
Data: <TMPDIR=J:\BOINC\> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5C
{3835509} normal block at 0x0000020622EE5E00, 48 bytes long.
Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835498} normal block at 0x0000020624BCEED0, 85 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) : {3835495} normal block at 0x0000020622ED9D80, 8 bytes long.
Data: < è" > 00 00 E8 22 06 02 00 00
{3834715} normal block at 0x0000020624BCEF70, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833989} normal block at 0x0000020622ED9D30, 8 bytes long.
Data: <páì" > 70 E1 EC 22 06 02 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000020622ED16A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x0000020622ED3070, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{310} normal block at 0x0000020622EE6DE0, 16 bytes long.
Data: < |î" > 18 7C EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x0000020622EE7290, 16 bytes long.
Data: <ð{î" > F0 7B EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x0000020622EE0E70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{307} normal block at 0x0000020622EE6980, 16 bytes long.
Data: <È{î" > C8 7B EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000020622EE7330, 16 bytes long.
Data: < {î" > A0 7B EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000020622EE7100, 16 bytes long.
Data: <x{î" > 78 7B EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000020622EE6CF0, 16 bytes long.
Data: <P{î" > 50 7B EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000020622EE5FC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{302} normal block at 0x0000020622EE6CA0, 16 bytes long.
Data: < í" > 88 08 ED 22 06 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000020622EE0930, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{300} normal block at 0x0000020622EE6C50, 16 bytes long.
Data: <` í" > 60 08 ED 22 06 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020622EE76A0, 16 bytes long.
Data: <8 í" > 38 08 ED 22 06 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000020622EE6F20, 16 bytes long.
Data: < í" > 10 08 ED 22 06 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020622EE71A0, 16 bytes long.
Data: <è í" > E8 07 ED 22 06 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020622EE76F0, 16 bytes long.
Data: <À í" > C0 07 ED 22 06 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020622EE6C00, 16 bytes long.
Data: < í" > 98 07 ED 22 06 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020622EE0C30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{292} normal block at 0x0000020622EE7560, 16 bytes long.
Data: <p í" > 70 07 ED 22 06 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020622ED0770, 320 bytes long.
Data: <`uî" 0 î" > 60 75 EE 22 06 02 00 00 30 0C EE 22 06 02 00 00
{290} normal block at 0x0000020622EE6B10, 16 bytes long.
Data: <0{î" > 30 7B EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020622EE7240, 16 bytes long.
Data: < {î" > 08 7B EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020622EE0450, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{287} normal block at 0x0000020622EE70B0, 16 bytes long.
Data: <àzî" > E0 7A EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020622EE08D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{285} normal block at 0x0000020622EE6BB0, 16 bytes long.
Data: <(zî" > 28 7A EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020622EE6FC0, 16 bytes long.
Data: < zî" > 00 7A EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020622EE6D90, 16 bytes long.
Data: <Øyî" > D8 79 EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020622EE7740, 16 bytes long.
Data: <°yî" > B0 79 EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020622EE6E80, 16 bytes long.
Data: < yî" > 88 79 EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020622EE6930, 16 bytes long.
Data: <`yî" > 60 79 EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020622EE7650, 16 bytes long.
Data: <P_î" > 50 5F EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020622EE5F50, 40 bytes long.
Data: <Pvî" ^î" > 50 76 EE 22 06 02 00 00 00 5E EE 22 06 02 00 00
{276} normal block at 0x0000020622EE7600, 16 bytes long.
Data: <@yî" > 40 79 EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020622EE71F0, 16 bytes long.
Data: < yî" > 18 79 EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020622EE0570, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{273} normal block at 0x0000020622EE6A70, 16 bytes long.
Data: <ðxî" > F0 78 EE 22 06 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020622EE78F0, 992 bytes long.
Data: <pjî" p î" > 70 6A EE 22 06 02 00 00 70 05 EE 22 06 02 00 00
{108} normal block at 0x0000020622EE0690, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{107} normal block at 0x0000020622ED9CE0, 16 bytes long.
Data: <@Ýì" > 40 DD EC 22 06 02 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x0000020622ECDD40, 40 bytes long.
Data: <àœí" î" > E0 9C ED 22 06 02 00 00 90 06 EE 22 06 02 00 00
{85} normal block at 0x0000020622EDA7D0, 16 bytes long.
Data: < êq¡ö > 80 EA 71 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000020622EDA0A0, 16 bytes long.
Data: <@éq¡ö > 40 E9 71 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x0000020622EDA780, 16 bytes long.
Data: <øWn¡ö > F8 57 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000020622EDA960, 16 bytes long.
Data: <ØWn¡ö > D8 57 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000020622EDA4B0, 16 bytes long.
Data: <P n¡ö > 50 04 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000020622EDA730, 16 bytes long.
Data: <0 n¡ö > 30 04 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000020622EDA5F0, 16 bytes long.
Data: <à n¡ö > E0 02 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000020622ED9C40, 16 bytes long.
Data: < n¡ö > 10 04 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000020622EDA320, 16 bytes long.
Data: <p n¡ö > 70 04 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000020622EDA3C0, 16 bytes long.
Data: < Àl¡ö > 18 C0 6C A1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra