Task 38583717

Name JNK1_A20_A16_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND4032_0
Workunit 31547783
Created 14 Dec 2025, 14:23:36 UTC
Sent 14 Dec 2025, 14:23:40 UTC
Report deadline 19 Dec 2025, 14:23:40 UTC
Received 14 Dec 2025, 19:30:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622154
Run time 4 hours 58 min 50 sec
CPU time 4 hours 45 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,723.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.53 MB
Peak swap size 6.91 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:28:18 (442280): wrapper (7.9.26016): starting
07:28:18 (442280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A16_0.pdb
QB_A20_A16_0.xml
QB_A20_A16_equil.pdb
QB_A20_A16.inpcrd
QB_A20_A16_input.yaml
QB_A20_A16_mdlambda.pdb
QB_A20_A16_min.pdb
QB_A20_A16_npt.pdb
QB_A20_A16_out_merged_nowater.pdb
QB_A20_A16.pdb
QB_A20_A16.prmtop
QB_A20_A16_sys.xml
QB_A20_A16_therm.pdb
run.bat
run.sh
07:28:20 (442280): Library/usr/bin/tar.exe exited; CPU time 0.031250
07:28:20 (442280): 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
12:27:24 (442280): C:/Windows/system32/cmd.exe exited; CPU time 17112.859375
12:27:24 (442280): 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: 332568163 bytes.
Dumping objects ->
{3835286} normal block at 0x000001B6845B5D60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001B6845B5A50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001B6845B59E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835253} normal block at 0x000001B6845B5C10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000001B6845B5890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835211} normal block at 0x000001B6862B9810, 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) : {3835198} normal block at 0x000001B6845ADE40, 8 bytes long.
 Data: <  &#159;&#132;&#182;   > 00 00 9F 84 B6 01 00 00 
{3833961} normal block at 0x000001B6845AE980, 8 bytes long.
 Data: <p&#221;Y&#132;&#182;   > 70 DD 59 84 B6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B6845A1B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B6845A1F80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001B6845B6C10, 16 bytes long.
 Data: <8v[&#132;&#182;           > 38 76 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B6845B6940, 16 bytes long.
 Data: < v[&#132;&#182;           > 10 76 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B6845B0950, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001B6845B68F0, 16 bytes long.
 Data: <&#232;u[&#132;&#182;           > E8 75 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B6845B6710, 16 bytes long.
 Data: <&#192;u[&#132;&#182;           > C0 75 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B6845B6350, 16 bytes long.
 Data: < u[&#132;&#182;           > 98 75 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B6845B6530, 16 bytes long.
 Data: <pu[&#132;&#182;           > 70 75 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B6845B5AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001B6845B68A0, 16 bytes long.
 Data: < &#244;Y&#132;&#182;           > 88 F4 59 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B6845B0C50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001B6845B6BC0, 16 bytes long.
 Data: <`&#244;Y&#132;&#182;           > 60 F4 59 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B6845B6580, 16 bytes long.
 Data: <8&#244;Y&#132;&#182;           > 38 F4 59 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B6845B7020, 16 bytes long.
 Data: < &#244;Y&#132;&#182;           > 10 F4 59 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B6845B72A0, 16 bytes long.
 Data: <&#232;&#243;Y&#132;&#182;           > E8 F3 59 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B6845B6C60, 16 bytes long.
 Data: <&#192;&#243;Y&#132;&#182;           > C0 F3 59 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B6845B6800, 16 bytes long.
 Data: < &#243;Y&#132;&#182;           > 98 F3 59 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B6845B0D70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001B6845B6FD0, 16 bytes long.
 Data: <p&#243;Y&#132;&#182;           > 70 F3 59 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B68459F370, 320 bytes long.
 Data: <&#208;o[&#132;&#182;   p [&#132;&#182;   > D0 6F 5B 84 B6 01 00 00 70 0D 5B 84 B6 01 00 00 
{276} normal block at 0x000001B6845B6E40, 16 bytes long.
 Data: <Pu[&#132;&#182;           > 50 75 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B6845B6A80, 16 bytes long.
 Data: <(u[&#132;&#182;           > 28 75 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B6845B0470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001B6845B65D0, 16 bytes long.
 Data: < u[&#132;&#182;           > 00 75 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B6845B08F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001B6845B6CB0, 16 bytes long.
 Data: <Ht[&#132;&#182;           > 48 74 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B6845B6850, 16 bytes long.
 Data: < t[&#132;&#182;           > 20 74 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B6845B6B70, 16 bytes long.
 Data: <&#248;s[&#132;&#182;           > F8 73 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B6845B6990, 16 bytes long.
 Data: <&#208;s[&#132;&#182;           > D0 73 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B6845B67B0, 16 bytes long.
 Data: <&#168;s[&#132;&#182;           > A8 73 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B6845B64E0, 16 bytes long.
 Data: < s[&#132;&#182;           > 80 73 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B6845B66C0, 16 bytes long.
 Data: <&#208;][&#132;&#182;           > D0 5D 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B6845B5DD0, 40 bytes long.
 Data: <&#192;f[&#132;&#182;     +&#134;&#182;   > C0 66 5B 84 B6 01 00 00 10 98 2B 86 B6 01 00 00 
{262} normal block at 0x000001B6845B63F0, 16 bytes long.
 Data: <`s[&#132;&#182;           > 60 73 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B6845B6DF0, 16 bytes long.
 Data: <8s[&#132;&#182;           > 38 73 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B6845B0BF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001B6845B7250, 16 bytes long.
 Data: < s[&#132;&#182;           > 10 73 5B 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B6845B7310, 992 bytes long.
 Data: <Pr[&#132;&#182;   &#240; [&#132;&#182;   > 50 72 5B 84 B6 01 00 00 F0 0B 5B 84 B6 01 00 00 
{94} normal block at 0x000001B6845B1130, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001B6845ADB20, 16 bytes long.
 Data: <&#208;&#229;Y&#132;&#182;           > D0 E5 59 84 B6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001B68459E5D0, 40 bytes long.
 Data: < &#219;Z&#132;&#182;   0 [&#132;&#182;   > 20 DB 5A 84 B6 01 00 00 30 11 5B 84 B6 01 00 00 
{71} normal block at 0x000001B6845ADE90, 16 bytes long.
 Data: < &#234;x&#195;&#247;           > 80 EA 78 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B6845AE840, 16 bytes long.
 Data: <@&#233;x&#195;&#247;           > 40 E9 78 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B6845AE610, 16 bytes long.
 Data: <&#248;Wu&#195;&#247;           > F8 57 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B6845AE5C0, 16 bytes long.
 Data: <&#216;Wu&#195;&#247;           > D8 57 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B6845AE7A0, 16 bytes long.
 Data: <P u&#195;&#247;           > 50 04 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B6845ADC10, 16 bytes long.
 Data: <0 u&#195;&#247;           > 30 04 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B6845ADDA0, 16 bytes long.
 Data: <&#224; u&#195;&#247;           > E0 02 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B6845AE4D0, 16 bytes long.
 Data: <  u&#195;&#247;           > 10 04 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B6845AE700, 16 bytes long.
 Data: <p u&#195;&#247;           > 70 04 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B6845ADF80, 16 bytes long.
 Data: < &#192;s&#195;&#247;           > 18 C0 73 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra