Task 38584406

Name JNK1_A20_A01_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND1799_0
Workunit 31547973
Created 17 Dec 2025, 16:10:46 UTC
Sent 17 Dec 2025, 16:10:51 UTC
Report deadline 22 Dec 2025, 16:10:51 UTC
Received 18 Dec 2025, 1:58:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629688
Run time 9 hours 41 min 46 sec
CPU time 9 hours 41 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,121.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.50 MB
Peak swap size 9.75 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:11:59 (26216): wrapper (7.9.26016): starting
17:11:59 (26216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A01_0.pdb
QB_A20_A01_0.xml
QB_A20_A01_equil.pdb
QB_A20_A01.inpcrd
QB_A20_A01_input.yaml
QB_A20_A01_mdlambda.pdb
QB_A20_A01_min.pdb
QB_A20_A01_npt.pdb
QB_A20_A01_out_merged_nowater.pdb
QB_A20_A01.pdb
QB_A20_A01.prmtop
QB_A20_A01_sys.xml
QB_A20_A01_therm.pdb
run.bat
run.sh
17:12:00 (26216): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:12:00 (26216): 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\6\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\6\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
02:52:03 (26216): C:/Windows/system32/cmd.exe exited; CPU time 34906.828125
02:52:03 (26216): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 559034357 bytes.
Dumping objects ->
{3835513} normal block at 0x000001524ECC8C80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000001524ECC9150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x000001524ECC86D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x000001524ECC8580, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000001524ECC8C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x000001524EB4E6A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x000001524EC53880, 102 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) : {3835424} normal block at 0x000001524CE905A0, 8 bytes long.
 Data: <  OMR   > 00 00 4F 4D 52 01 00 00 
{3834681} normal block at 0x000001524EC54430, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001524CE90550, 8 bytes long.
 Data: < &#155;&#201;NR   > 00 9B C9 4E 52 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001524CE86020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001524CE843B0, 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 0x000001524CE9B220, 16 bytes long.
 Data: < ]&#233;LR           > 98 5D E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001524CE9B950, 16 bytes long.
 Data: <p]&#233;LR           > 70 5D E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001524CE96B60, 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 0x000001524CE9B770, 16 bytes long.
 Data: <H]&#233;LR           > 48 5D E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001524CE9B720, 16 bytes long.
 Data: < ]&#233;LR           > 20 5D E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001524CE9B1D0, 16 bytes long.
 Data: <&#248;\&#233;LR           > F8 5C E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001524CE9B180, 16 bytes long.
 Data: <&#208;\&#233;LR           > D0 5C E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001524CE951B0, 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 0x000001524CE9B6D0, 16 bytes long.
 Data: <&#168;&#227;&#231;LR           > A8 E3 E7 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001524CE961A0, 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 0x000001524CE9B680, 16 bytes long.
 Data: < &#227;&#231;LR           > 80 E3 E7 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001524CE9BA90, 16 bytes long.
 Data: <X&#227;&#231;LR           > 58 E3 E7 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001524CE9BAE0, 16 bytes long.
 Data: <0&#227;&#231;LR           > 30 E3 E7 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001524CE9B5E0, 16 bytes long.
 Data: < &#227;&#231;LR           > 08 E3 E7 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001524CE9B8B0, 16 bytes long.
 Data: <&#224;&#226;&#231;LR           > E0 E2 E7 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001524CE9B0E0, 16 bytes long.
 Data: <&#184;&#226;&#231;LR           > B8 E2 E7 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001524CE96860, 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 0x000001524CE9B4F0, 16 bytes long.
 Data: < &#226;&#231;LR           > 90 E2 E7 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001524CE7E290, 320 bytes long.
 Data: <&#240;&#180;&#233;LR   `h&#233;LR   > F0 B4 E9 4C 52 01 00 00 60 68 E9 4C 52 01 00 00 
{275} normal block at 0x000001524CE9B4A0, 16 bytes long.
 Data: <&#176;\&#233;LR           > B0 5C E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001524CE9AEB0, 16 bytes long.
 Data: < \&#233;LR           > 88 5C E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001524CE96BC0, 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 0x000001524CE9B9F0, 16 bytes long.
 Data: <`\&#233;LR           > 60 5C E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001524CE96200, 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 0x000001524CE9AFF0, 16 bytes long.
 Data: <&#168;[&#233;LR           > A8 5B E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001524CE9B860, 16 bytes long.
 Data: < [&#233;LR           > 80 5B E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001524CE9ABE0, 16 bytes long.
 Data: <X[&#233;LR           > 58 5B E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001524CE9B590, 16 bytes long.
 Data: <0[&#233;LR           > 30 5B E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001524CE9B2C0, 16 bytes long.
 Data: < [&#233;LR           > 08 5B E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001524CE9AE60, 16 bytes long.
 Data: <&#224;Z&#233;LR           > E0 5A E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001524CE9AD70, 16 bytes long.
 Data: <&#240;O&#233;LR           > F0 4F E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001524CE94FF0, 40 bytes long.
 Data: <p&#173;&#233;LR   &#160;&#230;&#180;NR   > 70 AD E9 4C 52 01 00 00 A0 E6 B4 4E 52 01 00 00 
{261} normal block at 0x000001524CE9AE10, 16 bytes long.
 Data: <&#192;Z&#233;LR           > C0 5A E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001524CE9BA40, 16 bytes long.
 Data: < Z&#233;LR           > 98 5A E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001524CE963E0, 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 0x000001524CE9B040, 16 bytes long.
 Data: <pZ&#233;LR           > 70 5A E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001524CE95A70, 992 bytes long.
 Data: <@&#176;&#233;LR   &#224;c&#233;LR   > 40 B0 E9 4C 52 01 00 00 E0 63 E9 4C 52 01 00 00 
{93} normal block at 0x000001524CE96800, 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 0x000001524CE8F920, 16 bytes long.
 Data: < R&#233;LR           > 90 52 E9 4C 52 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001524CE95290, 40 bytes long.
 Data: < &#249;&#232;LR    h&#233;LR   > 20 F9 E8 4C 52 01 00 00 00 68 E9 4C 52 01 00 00 
{70} normal block at 0x000001524CE8FCE0, 16 bytes long.
 Data: < &#234; &&#247;           > 80 EA 07 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001524CE903C0, 16 bytes long.
 Data: <@&#233; &&#247;           > 40 E9 07 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001524CE90370, 16 bytes long.
 Data: <&#248;W &&#247;           > F8 57 04 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001524CE8F8D0, 16 bytes long.
 Data: <&#216;W &&#247;           > D8 57 04 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001524CE90320, 16 bytes long.
 Data: <P  &&#247;           > 50 04 04 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001524CE902D0, 16 bytes long.
 Data: <0  &&#247;           > 30 04 04 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001524CE90140, 16 bytes long.
 Data: <&#224;  &&#247;           > E0 02 04 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001524CE900A0, 16 bytes long.
 Data: <   &&#247;           > 10 04 04 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001524CE8F970, 16 bytes long.
 Data: <p  &&#247;           > 70 04 04 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001524CE90780, 16 bytes long.
 Data: < &#192; &&#247;           > 18 C0 02 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra