Task 38600347

Name p38_A04_A29_r0_5-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND8131_1
Workunit 31555083
Created 9 Apr 2026, 2:40:01 UTC
Sent 9 Apr 2026, 2:40:37 UTC
Report deadline 14 Apr 2026, 2:40:37 UTC
Received 9 Apr 2026, 11:09:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 4 hours 16 min 59 sec
CPU time 4 hours 16 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.78 MB
Peak swap size 9.96 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:56:31 (28164): wrapper (7.9.26016): starting
23:56:31 (28164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
23:56:32 (28164): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:56:32 (28164): 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
04:08:56 (28164): C:/Windows/system32/cmd.exe exited; CPU time 15419.937500
04:08:56 (28164): 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: 271750439 bytes.
Dumping objects ->
{3835428} normal block at 0x000001716B365F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x000001716B365EF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x000001716B365E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x000001716B366350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x000001716B366510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x000001716D1CAF70, 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) : {3835340} normal block at 0x000001716B35D180, 8 bytes long.
 Data: <  /kq   > 00 00 2F 6B 71 01 00 00 
{3833957} normal block at 0x000001716B35D6D0, 8 bytes long.
 Data: <&#208;E"mq   > D0 45 22 6D 71 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001716B350CF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001716B351FE0, 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 0x000001716B364F90, 16 bytes long.
 Data: <&#200;\6kq           > C8 5C 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001716B364D60, 16 bytes long.
 Data: <&#160;\6kq           > A0 5C 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001716B3612C0, 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 0x000001716B365080, 16 bytes long.
 Data: <x\6kq           > 78 5C 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001716B365260, 16 bytes long.
 Data: <P\6kq           > 50 5C 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001716B364D10, 16 bytes long.
 Data: <(\6kq           > 28 5C 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001716B365170, 16 bytes long.
 Data: < \6kq           > 00 5C 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001716B365FD0, 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 0x000001716B3653A0, 16 bytes long.
 Data: <&#184;&#237;4kq           > B8 ED 34 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001716B3613E0, 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 0x000001716B365350, 16 bytes long.
 Data: < &#237;4kq           > 90 ED 34 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001716B365030, 16 bytes long.
 Data: <h&#237;4kq           > 68 ED 34 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001716B365120, 16 bytes long.
 Data: <@&#237;4kq           > 40 ED 34 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001716B364860, 16 bytes long.
 Data: < &#237;4kq           > 18 ED 34 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001716B364FE0, 16 bytes long.
 Data: <&#240;&#236;4kq           > F0 EC 34 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001716B364B30, 16 bytes long.
 Data: <&#200;&#236;4kq           > C8 EC 34 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001716B361380, 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 0x000001716B3654E0, 16 bytes long.
 Data: <&#160;&#236;4kq           > A0 EC 34 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001716B34ECA0, 320 bytes long.
 Data: <&#224;T6kq     6kq   > E0 54 36 6B 71 01 00 00 80 13 36 6B 71 01 00 00 
{274} normal block at 0x000001716B364DB0, 16 bytes long.
 Data: <&#224;[6kq           > E0 5B 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001716B364630, 16 bytes long.
 Data: <&#184;[6kq           > B8 5B 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001716B360EA0, 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 0x000001716B364CC0, 16 bytes long.
 Data: < [6kq           > 90 5B 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001716B360A80, 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 0x000001716B364BD0, 16 bytes long.
 Data: <&#216;Z6kq           > D8 5A 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001716B365490, 16 bytes long.
 Data: <&#176;Z6kq           > B0 5A 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001716B3653F0, 16 bytes long.
 Data: < Z6kq           > 88 5A 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001716B364C20, 16 bytes long.
 Data: <`Z6kq           > 60 5A 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001716B364A90, 16 bytes long.
 Data: <8Z6kq           > 38 5A 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001716B3647C0, 16 bytes long.
 Data: < Z6kq           > 10 5A 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001716B364770, 16 bytes long.
 Data: <  5kq           > 10 03 35 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001716B350310, 40 bytes long.
 Data: <pG6kq   p&#175; mq   > 70 47 36 6B 71 01 00 00 70 AF 1C 6D 71 01 00 00 
{260} normal block at 0x000001716B364EA0, 16 bytes long.
 Data: <&#240;Y6kq           > F0 59 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001716B3649F0, 16 bytes long.
 Data: <&#200;Y6kq           > C8 59 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001716B360E40, 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 0x000001716B364C70, 16 bytes long.
 Data: <&#160;Y6kq           > A0 59 36 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001716B3659A0, 992 bytes long.
 Data: <pL6kq   @ 6kq   > 70 4C 36 6B 71 01 00 00 40 0E 36 6B 71 01 00 00 
{92} normal block at 0x000001716B3610E0, 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 0x000001716B35D1D0, 16 bytes long.
 Data: <p&#192;4kq           > 70 C0 34 6B 71 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001716B34C070, 40 bytes long.
 Data: <&#208;&#209;5kq   &#224; 6kq   > D0 D1 35 6B 71 01 00 00 E0 10 36 6B 71 01 00 00 
{69} normal block at 0x000001716B35DB30, 16 bytes long.
 Data: < &#234;&#166;&#249;&#246;           > 80 EA A6 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001716B35D220, 16 bytes long.
 Data: <@&#233;&#166;&#249;&#246;           > 40 E9 A6 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001716B35DC20, 16 bytes long.
 Data: <&#248;W&#163;&#249;&#246;           > F8 57 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001716B35D630, 16 bytes long.
 Data: <&#216;W&#163;&#249;&#246;           > D8 57 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001716B35DC70, 16 bytes long.
 Data: <P &#163;&#249;&#246;           > 50 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001716B35D130, 16 bytes long.
 Data: <0 &#163;&#249;&#246;           > 30 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001716B35D040, 16 bytes long.
 Data: <&#224; &#163;&#249;&#246;           > E0 02 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001716B35D5E0, 16 bytes long.
 Data: <  &#163;&#249;&#246;           > 10 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001716B35D0E0, 16 bytes long.
 Data: <p &#163;&#249;&#246;           > 70 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001716B35D7C0, 16 bytes long.
 Data: < &#192;&#161;&#249;&#246;           > 18 C0 A1 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra