Task 38604904

Name JNK1_A01_A10_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1-0-6-RND2475_1
Workunit 31552577
Created 13 Apr 2026, 7:28:54 UTC
Sent 13 Apr 2026, 7:29:00 UTC
Report deadline 18 Apr 2026, 7:29:00 UTC
Received 13 Apr 2026, 17:56:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651921
Run time 4 hours 28 min 55 sec
CPU time 4 hours 11 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.01 MB
Peak swap size 13.01 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:27:18 (53892): wrapper (7.9.26016): starting
15:27:18 (53892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A10_0.pdb
QB_A01_A10_0.xml
QB_A01_A10.inpcrd
QB_A01_A10_input.yaml
QB_A01_A10.pdb
QB_A01_A10.prmtop
QB_A01_A10_sys.xml
run.bat
run.sh
15:27:20 (53892): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:27:20 (53892): 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:\Boinc\005\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 'c:\Boinc\005\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
19:55:32 (53892): C:/Windows/system32/cmd.exe exited; CPU time 15111.640625
19:55:32 (53892): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 407780449 bytes.
Dumping objects ->
{3835538} normal block at 0x0000021B898F4C10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x0000021B8B745F00, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x0000021B8B745720, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835505} normal block at 0x0000021B8B7456C0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x0000021B8B746200, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x0000021B898F4CF0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x0000021B8994B910, 140 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) : {3835449} normal block at 0x0000021B898EDC10, 8 bytes long.
 Data: <  &#234;&#137;    > 00 00 EA 89 1B 02 00 00 
{3834673} normal block at 0x0000021B8994B020, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000021B898EDD50, 8 bytes long.
 Data: <&#160;Du&#139;    > A0 44 75 8B 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000021B898E0F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021B898E2570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000021B898F5770, 16 bytes long.
 Data: <Xe &#137;            > 58 65 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021B898F5590, 16 bytes long.
 Data: <0e &#137;            > 30 65 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021B898F09C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000021B898F5540, 16 bytes long.
 Data: < e &#137;            > 08 65 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021B898F57C0, 16 bytes long.
 Data: <&#224;d &#137;            > E0 64 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021B898F5C20, 16 bytes long.
 Data: <&#184;d &#137;            > B8 64 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021B898F5AE0, 16 bytes long.
 Data: < d &#137;            > 90 64 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021B898F4B30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000021B898F5EF0, 16 bytes long.
 Data: <h&#236; &#137;            > 68 EC 8D 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021B898F1020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000021B898F54F0, 16 bytes long.
 Data: <@&#236; &#137;            > 40 EC 8D 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021B898F59A0, 16 bytes long.
 Data: < &#236; &#137;            > 18 EC 8D 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021B898F5E50, 16 bytes long.
 Data: <&#240;&#235; &#137;            > F0 EB 8D 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021B898F54A0, 16 bytes long.
 Data: <&#200;&#235; &#137;            > C8 EB 8D 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021B898F5450, 16 bytes long.
 Data: <&#160;&#235; &#137;            > A0 EB 8D 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021B898F5E00, 16 bytes long.
 Data: <x&#235; &#137;            > 78 EB 8D 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021B898F0A80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000021B898F61C0, 16 bytes long.
 Data: <P&#235; &#137;            > 50 EB 8D 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021B898DEB50, 320 bytes long.
 Data: <&#192;a &#137;       &#137;    > C0 61 8F 89 1B 02 00 00 80 0A 8F 89 1B 02 00 00 
{268} normal block at 0x0000021B898F5400, 16 bytes long.
 Data: <pd &#137;            > 70 64 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021B898F5DB0, 16 bytes long.
 Data: <Hd &#137;            > 48 64 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021B898F1200, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000021B898F5900, 16 bytes long.
 Data: < d &#137;            > 20 64 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021B898F12C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000021B898F53B0, 16 bytes long.
 Data: <hc &#137;            > 68 63 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021B898F5720, 16 bytes long.
 Data: <@c &#137;            > 40 63 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021B898F5360, 16 bytes long.
 Data: < c &#137;            > 18 63 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021B898F6030, 16 bytes long.
 Data: <&#240;b &#137;            > F0 62 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021B898F56D0, 16 bytes long.
 Data: <&#200;b &#137;            > C8 62 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021B898F59F0, 16 bytes long.
 Data: <&#160;b &#137;            > A0 62 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021B898F5950, 16 bytes long.
 Data: <&#208;F &#137;            > D0 46 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021B898F46D0, 40 bytes long.
 Data: <PY &#137;    &#240;L &#137;    > 50 59 8F 89 1B 02 00 00 F0 4C 8F 89 1B 02 00 00 
{254} normal block at 0x0000021B898F5EA0, 16 bytes long.
 Data: < b &#137;            > 80 62 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021B898F5A90, 16 bytes long.
 Data: <Xb &#137;            > 58 62 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021B898F0960, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000021B898F5310, 16 bytes long.
 Data: <0b &#137;            > 30 62 8F 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000021B898F6230, 992 bytes long.
 Data: < S &#137;    `	 &#137;    > 10 53 8F 89 1B 02 00 00 60 09 8F 89 1B 02 00 00 
{86} normal block at 0x0000021B898F13E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000021B898ED3A0, 16 bytes long.
 Data: <P&#197; &#137;            > 50 C5 8D 89 1B 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000021B898DC550, 40 bytes long.
 Data: <&#160;&#211;&#142;&#137;    &#224;  &#137;    > A0 D3 8E 89 1B 02 00 00 E0 13 8F 89 1B 02 00 00 
{63} normal block at 0x0000021B898ED260, 16 bytes long.
 Data: < &#234;&#170;&#142;&#247;           > 80 EA AA 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021B898EDCB0, 16 bytes long.
 Data: <@&#233;&#170;&#142;&#247;           > 40 E9 AA 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021B898EDAD0, 16 bytes long.
 Data: <&#248;W&#167;&#142;&#247;           > F8 57 A7 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021B898ED6C0, 16 bytes long.
 Data: <&#216;W&#167;&#142;&#247;           > D8 57 A7 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021B898ED940, 16 bytes long.
 Data: <P &#167;&#142;&#247;           > 50 04 A7 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021B898ED440, 16 bytes long.
 Data: <0 &#167;&#142;&#247;           > 30 04 A7 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021B898EDBC0, 16 bytes long.
 Data: <&#224; &#167;&#142;&#247;           > E0 02 A7 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021B898ED210, 16 bytes long.
 Data: <  &#167;&#142;&#247;           > 10 04 A7 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021B898ED580, 16 bytes long.
 Data: <p &#167;&#142;&#247;           > 70 04 A7 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000021B898EDB70, 16 bytes long.
 Data: < &#192;&#165;&#142;&#247;           > 18 C0 A5 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra