Task 38580915

Name JNK1_A25_A31_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND3727_0
Workunit 31545490
Created 12 Dec 2025, 6:03:33 UTC
Sent 12 Dec 2025, 6:03:44 UTC
Report deadline 17 Dec 2025, 6:03:44 UTC
Received 12 Dec 2025, 9:54:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 558169
Run time 3 hours 47 min 15 sec
CPU time 3 hours 47 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,918.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 701.07 MB
Peak swap size 9.93 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:05:12 (20624): wrapper (7.9.26016): starting
07:05:12 (20624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A31_0.pdb
QB_A25_A31_0.xml
QB_A25_A31_equil.pdb
QB_A25_A31.inpcrd
QB_A25_A31_input.yaml
QB_A25_A31_mdlambda.pdb
QB_A25_A31_min.pdb
QB_A25_A31_npt.pdb
QB_A25_A31_out_merged_nowater.pdb
QB_A25_A31.pdb
QB_A25_A31.prmtop
QB_A25_A31_sys.xml
QB_A25_A31_therm.pdb
run.bat
run.sh
07:05:14 (20624): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:05:14 (20624): 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\0\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\0\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
10:44:52 (20624): C:/Windows/system32/cmd.exe exited; CPU time 13635.140625
10:44:52 (20624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 214753277 bytes.
Dumping objects ->
{3835487} normal block at 0x0000025874A29600, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x0000025874A29360, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835465} normal block at 0x0000025874A298A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835454} normal block at 0x0000025874A29440, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835443} normal block at 0x0000025874A29750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835412} normal block at 0x000002587681BAB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835401} normal block at 0x0000025874A5E600, 141 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) : {3835398} normal block at 0x00000258749FE070, 8 bytes long.
 Data: <  &#242;tX   > 00 00 F2 74 58 02 00 00 
{3834667} normal block at 0x0000025874A5E460, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x00000258749FE1B0, 8 bytes long.
 Data: < &#217;&#158;tX   > 10 D9 9E 74 58 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000258749F0BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000258749F1FA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000025874A06850, 16 bytes long.
 Data: <&#232;k&#160;tX           > E8 6B A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025874A05F40, 16 bytes long.
 Data: <&#192;k&#160;tX           > C0 6B A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000258749FF740, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000025874A05A40, 16 bytes long.
 Data: < k&#160;tX           > 98 6B A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025874A05DB0, 16 bytes long.
 Data: <pk&#160;tX           > 70 6B A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025874A05D60, 16 bytes long.
 Data: <Hk&#160;tX           > 48 6B A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025874A06800, 16 bytes long.
 Data: < k&#160;tX           > 20 6B A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025874A040A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000025874A067B0, 16 bytes long.
 Data: <h&#244;&#158;tX           > 68 F4 9E 74 58 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000258749FFE60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000025874A05FE0, 16 bytes long.
 Data: <@&#244;&#158;tX           > 40 F4 9E 74 58 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025874A06710, 16 bytes long.
 Data: < &#244;&#158;tX           > 18 F4 9E 74 58 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025874A066C0, 16 bytes long.
 Data: <&#240;&#243;&#158;tX           > F0 F3 9E 74 58 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025874A06620, 16 bytes long.
 Data: <&#200;&#243;&#158;tX           > C8 F3 9E 74 58 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025874A05F90, 16 bytes long.
 Data: <&#160;&#243;&#158;tX           > A0 F3 9E 74 58 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025874A065D0, 16 bytes long.
 Data: <x&#243;&#158;tX           > 78 F3 9E 74 58 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000258749FF6E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000025874A06760, 16 bytes long.
 Data: <P&#243;&#158;tX           > 50 F3 9E 74 58 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000258749EF350, 320 bytes long.
 Data: <`g&#160;tX   &#224;&#246;&#159;tX   > 60 67 A0 74 58 02 00 00 E0 F6 9F 74 58 02 00 00 
{281} normal block at 0x0000025874A063F0, 16 bytes long.
 Data: < k&#160;tX           > 00 6B A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025874A06580, 16 bytes long.
 Data: <&#216;j&#160;tX           > D8 6A A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025874A00340, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000025874A05EF0, 16 bytes long.
 Data: <&#176;j&#160;tX           > B0 6A A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025874A00100, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000025874A063A0, 16 bytes long.
 Data: <&#248;i&#160;tX           > F8 69 A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025874A06260, 16 bytes long.
 Data: <&#208;i&#160;tX           > D0 69 A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025874A05C70, 16 bytes long.
 Data: <&#168;i&#160;tX           > A8 69 A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025874A06440, 16 bytes long.
 Data: < i&#160;tX           > 80 69 A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025874A05D10, 16 bytes long.
 Data: <Xi&#160;tX           > 58 69 A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025874A05CC0, 16 bytes long.
 Data: <0i&#160;tX           > 30 69 A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025874A06030, 16 bytes long.
 Data: < =&#160;tX           > 20 3D A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025874A03D20, 40 bytes long.
 Data: <0`&#160;tX   &#176;&#186; vX   > 30 60 A0 74 58 02 00 00 B0 BA 81 76 58 02 00 00 
{267} normal block at 0x0000025874A06670, 16 bytes long.
 Data: < i&#160;tX           > 10 69 A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025874A06350, 16 bytes long.
 Data: <&#232;h&#160;tX           > E8 68 A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025874A00460, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000025874A06210, 16 bytes long.
 Data: <&#192;h&#160;tX           > C0 68 A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025874A068C0, 992 bytes long.
 Data: < b&#160;tX   ` &#160;tX   > 10 62 A0 74 58 02 00 00 60 04 A0 74 58 02 00 00 
{99} normal block at 0x0000025874A00580, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000258749FD990, 16 bytes long.
 Data: < >&#160;tX           > 00 3E A0 74 58 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000025874A03E00, 40 bytes long.
 Data: < &#217;&#159;tX     &#160;tX   > 90 D9 9F 74 58 02 00 00 80 05 A0 74 58 02 00 00 
{76} normal block at 0x00000258749FD850, 16 bytes long.
 Data: < &#234;W &#247;           > 80 EA 57 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000258749FE250, 16 bytes long.
 Data: <@&#233;W &#247;           > 40 E9 57 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000258749FE200, 16 bytes long.
 Data: <&#248;WT &#247;           > F8 57 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000258749FDD50, 16 bytes long.
 Data: <&#216;WT &#247;           > D8 57 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000258749FDBC0, 16 bytes long.
 Data: <P T &#247;           > 50 04 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000258749FDAD0, 16 bytes long.
 Data: <0 T &#247;           > 30 04 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000258749FD940, 16 bytes long.
 Data: <&#224; T &#247;           > E0 02 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000258749FE110, 16 bytes long.
 Data: <  T &#247;           > 10 04 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000258749FE020, 16 bytes long.
 Data: <p T &#247;           > 70 04 54 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000258749FDFD0, 16 bytes long.
 Data: < &#192;R &#247;           > 18 C0 52 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra