Task 38584807

Name JNK1_A24_A14_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND6550_1
Workunit 31548309
Created 18 Dec 2025, 1:51:14 UTC
Sent 18 Dec 2025, 1:51:17 UTC
Report deadline 23 Dec 2025, 1:51:17 UTC
Received 18 Dec 2025, 6:51:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 515340
Run time 4 hours 50 min 27 sec
CPU time 4 hours 50 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,531.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 635.72 MB
Peak swap size 9.99 GB
Peak disk usage 3.55 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
02:52:37 (10708): wrapper (7.9.26016): starting
02:52:37 (10708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14_equil.pdb
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14_mdlambda.pdb
QB_A24_A14_min.pdb
QB_A24_A14_npt.pdb
QB_A24_A14_out_merged_nowater.pdb
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
QB_A24_A14_therm.pdb
run.bat
run.sh
02:52:39 (10708): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:52:39 (10708): 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 'X:\BOINC_Data\02_9002\slots\1\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 'X:\BOINC_Data\02_9002\slots\1\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
07:40:43 (10708): C:/Windows/system32/cmd.exe exited; CPU time 17427.468750
07:40:43 (10708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 422945455 bytes.
Dumping objects ->
{3835686} normal block at 0x000002C1186FF420, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835675} normal block at 0x000002C1186FFB90, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835664} normal block at 0x000002C1169965A0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835653} normal block at 0x000002C116996530, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835642} normal block at 0x000002C116996760, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835611} normal block at 0x000002C1187499D0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835600} normal block at 0x000002C11875B830, 195 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) : {3835597} normal block at 0x000002C11698F320, 8 bytes long.
 Data: <  &#145; &#193;   > 00 00 91 16 C1 02 00 00 
{3834756} normal block at 0x000002C11875AA30, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002C11698EAB0, 8 bytes long.
 Data: < &#228;&#151; &#193;   > 20 E4 97 16 C1 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002C116981950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C1169827E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002C116997910, 16 bytes long.
 Data: <&#248;   &#193;           > F8 81 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C1169970F0, 16 bytes long.
 Data: <&#208;   &#193;           > D0 81 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C1169907E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002C1169978C0, 16 bytes long.
 Data: <&#168;   &#193;           > A8 81 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C116997870, 16 bytes long.
 Data: <    &#193;           > 80 81 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C1169972D0, 16 bytes long.
 Data: <X   &#193;           > 58 81 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C116997780, 16 bytes long.
 Data: <0   &#193;           > 30 81 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C116996610, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002C116997050, 16 bytes long.
 Data: <X   &#193;           > 58 14 98 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C116990AE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002C116997E60, 16 bytes long.
 Data: <0   &#193;           > 30 14 98 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C1169974B0, 16 bytes long.
 Data: <    &#193;           > 08 14 98 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C116997280, 16 bytes long.
 Data: <&#224;   &#193;           > E0 13 98 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C116997E10, 16 bytes long.
 Data: <&#184;   &#193;           > B8 13 98 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C116997820, 16 bytes long.
 Data: <    &#193;           > 90 13 98 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C116997D20, 16 bytes long.
 Data: <h   &#193;           > 68 13 98 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C116990A80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002C116997320, 16 bytes long.
 Data: <@   &#193;           > 40 13 98 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C116981340, 320 bytes long.
 Data: < s  &#193;       &#193;   > 20 73 99 16 C1 02 00 00 80 0A 99 16 C1 02 00 00 
{274} normal block at 0x000002C116997B90, 16 bytes long.
 Data: <    &#193;           > 10 81 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C1169977D0, 16 bytes long.
 Data: <&#232;   &#193;           > E8 80 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C116990A20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002C116997DC0, 16 bytes long.
 Data: <&#192;   &#193;           > C0 80 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C116990FC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002C1169979B0, 16 bytes long.
 Data: <    &#193;           > 08 80 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C116997500, 16 bytes long.
 Data: <&#224;   &#193;           > E0 7F 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C116997C80, 16 bytes long.
 Data: <&#184;   &#193;           > B8 7F 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C116997CD0, 16 bytes long.
 Data: <    &#193;           > 90 7F 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C116997D70, 16 bytes long.
 Data: <h   &#193;           > 68 7F 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C116997230, 16 bytes long.
 Data: <@   &#193;           > 40 7F 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C116997C30, 16 bytes long.
 Data: <&#208;g  &#193;           > D0 67 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C1169967D0, 40 bytes long.
 Data: <0|  &#193;   &#208; t &#193;   > 30 7C 99 16 C1 02 00 00 D0 99 74 18 C1 02 00 00 
{260} normal block at 0x000002C116997140, 16 bytes long.
 Data: <    &#193;           > 20 7F 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C116997460, 16 bytes long.
 Data: <&#248;~  &#193;           > F8 7E 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C116990780, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002C1169970A0, 16 bytes long.
 Data: <&#208;~  &#193;           > D0 7E 99 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C116997ED0, 992 bytes long.
 Data: <&#160;p  &#193;       &#193;   > A0 70 99 16 C1 02 00 00 80 07 99 16 C1 02 00 00 
{92} normal block at 0x000002C116991260, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002C11698F000, 16 bytes long.
 Data: < &#211;&#151; &#193;           > 90 D3 97 16 C1 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002C11697D390, 40 bytes long.
 Data: < &#240;  &#193;   `   &#193;   > 00 F0 98 16 C1 02 00 00 60 12 99 16 C1 02 00 00 
{69} normal block at 0x000002C11698EDD0, 16 bytes long.
 Data: < &#234;&#196;&#232;&#246;           > 80 EA C4 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C11698EF10, 16 bytes long.
 Data: <@&#233;&#196;&#232;&#246;           > 40 E9 C4 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C11698EF60, 16 bytes long.
 Data: <&#248;W&#193;&#232;&#246;           > F8 57 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C11698EA60, 16 bytes long.
 Data: <&#216;W&#193;&#232;&#246;           > D8 57 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C11698E470, 16 bytes long.
 Data: <P &#193;&#232;&#246;           > 50 04 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C11698E790, 16 bytes long.
 Data: <0 &#193;&#232;&#246;           > 30 04 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C11698EBF0, 16 bytes long.
 Data: <&#224; &#193;&#232;&#246;           > E0 02 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C11698EA10, 16 bytes long.
 Data: <  &#193;&#232;&#246;           > 10 04 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C11698E9C0, 16 bytes long.
 Data: <p &#193;&#232;&#246;           > 70 04 C1 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C11698E970, 16 bytes long.
 Data: < &#192;&#191;&#232;&#246;           > 18 C0 BF E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra