Task 38599391

Name p38_A22_A10_r0_4-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND4433_1
Workunit 31553296
Created 8 Apr 2026, 17:29:14 UTC
Sent 8 Apr 2026, 17:29:20 UTC
Report deadline 13 Apr 2026, 17:29:20 UTC
Received 8 Apr 2026, 23:16:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647476
Run time 5 hours 24 min 31 sec
CPU time 5 hours 24 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,187.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 756.74 MB
Peak swap size 8.44 GB
Peak disk usage 3.13 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:52:37 (4720): wrapper (7.9.26016): starting
12:52:37 (4720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A10_0.pdb
QB_A22_A10_0.xml
QB_A22_A10.inpcrd
QB_A22_A10_input.yaml
QB_A22_A10.pdb
QB_A22_A10.prmtop
QB_A22_A10_sys.xml
run.bat
run.sh
12:52:38 (4720): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:52:38 (4720): 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
18:16:22 (4720): C:/Windows/system32/cmd.exe exited; CPU time 19464.234375
18:16:22 (4720): 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: 371793695 bytes.
Dumping objects ->
{3835494} normal block at 0x0000025B44508740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835483} normal block at 0x0000025B427947A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x0000025B427946C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835461} normal block at 0x0000025B42794B20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835450} normal block at 0x0000025B42794570, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835419} normal block at 0x0000025B444BAE80, 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) : {3835406} normal block at 0x0000025B4278D080, 8 bytes long.
 Data: <  &#219;B[   > 00 00 DB 42 5B 02 00 00 
{3833957} normal block at 0x0000025B4278D670, 8 bytes long.
 Data: <p&#234;<D[   > 70 EA 3C 44 5B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000025B42781F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025B4277E360, 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 0x0000025B42795C70, 16 bytes long.
 Data: <hdyB[           > 68 64 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025B42795360, 16 bytes long.
 Data: <@dyB[           > 40 64 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025B427912B0, 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 0x0000025B427957C0, 16 bytes long.
 Data: < dyB[           > 18 64 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025B427952C0, 16 bytes long.
 Data: <&#240;cyB[           > F0 63 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025B42795270, 16 bytes long.
 Data: <&#200;cyB[           > C8 63 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025B427960D0, 16 bytes long.
 Data: <&#160;cyB[           > A0 63 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025B42794880, 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 0x0000025B42795A40, 16 bytes long.
 Data: <  xB[           > 18 14 78 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025B42791250, 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 0x0000025B427954A0, 16 bytes long.
 Data: <&#240; xB[           > F0 13 78 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025B42795D10, 16 bytes long.
 Data: <&#200; xB[           > C8 13 78 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025B42795220, 16 bytes long.
 Data: <&#160; xB[           > A0 13 78 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025B427959A0, 16 bytes long.
 Data: <x xB[           > 78 13 78 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025B42796080, 16 bytes long.
 Data: <P xB[           > 50 13 78 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025B42795C20, 16 bytes long.
 Data: <( xB[           > 28 13 78 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025B42790E90, 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 0x0000025B42795CC0, 16 bytes long.
 Data: <  xB[           > 00 13 78 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025B42781300, 320 bytes long.
 Data: <&#192;\yB[     yB[   > C0 5C 79 42 5B 02 00 00 90 0E 79 42 5B 02 00 00 
{274} normal block at 0x0000025B42795950, 16 bytes long.
 Data: < cyB[           > 80 63 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025B42795F90, 16 bytes long.
 Data: <XcyB[           > 58 63 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025B427906B0, 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 0x0000025B42795F40, 16 bytes long.
 Data: <0cyB[           > 30 63 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025B42790950, 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 0x0000025B42795EA0, 16 bytes long.
 Data: <xbyB[           > 78 62 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025B42795900, 16 bytes long.
 Data: <PbyB[           > 50 62 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025B427951D0, 16 bytes long.
 Data: <(byB[           > 28 62 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025B42795E50, 16 bytes long.
 Data: < byB[           > 00 62 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025B42795B80, 16 bytes long.
 Data: <&#216;ayB[           > D8 61 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025B42795770, 16 bytes long.
 Data: <&#176;ayB[           > B0 61 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025B42796030, 16 bytes long.
 Data: < KyB[           > 90 4B 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025B42794B90, 40 bytes long.
 Data: <0`yB[    &#174;KD[   > 30 60 79 42 5B 02 00 00 80 AE 4B 44 5B 02 00 00 
{260} normal block at 0x0000025B42795720, 16 bytes long.
 Data: < ayB[           > 90 61 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025B427955E0, 16 bytes long.
 Data: <hayB[           > 68 61 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025B427911F0, 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 0x0000025B42795EF0, 16 bytes long.
 Data: <@ayB[           > 40 61 79 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025B42796140, 992 bytes long.
 Data: <&#240;^yB[   &#240; yB[   > F0 5E 79 42 5B 02 00 00 F0 11 79 42 5B 02 00 00 
{92} normal block at 0x0000025B42791190, 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 0x0000025B4278CFE0, 16 bytes long.
 Data: < &#241;wB[           > 00 F1 77 42 5B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000025B4277F100, 40 bytes long.
 Data: <&#224;&#207;xB[     yB[   > E0 CF 78 42 5B 02 00 00 90 11 79 42 5B 02 00 00 
{69} normal block at 0x0000025B4278D620, 16 bytes long.
 Data: < &#234;d]&#247;           > 80 EA 64 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025B4278D2B0, 16 bytes long.
 Data: <@&#233;d]&#247;           > 40 E9 64 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025B4278CE00, 16 bytes long.
 Data: <&#248;Wa]&#247;           > F8 57 61 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025B4278DB20, 16 bytes long.
 Data: <&#216;Wa]&#247;           > D8 57 61 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025B4278D8F0, 16 bytes long.
 Data: <P a]&#247;           > 50 04 61 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025B4278D1C0, 16 bytes long.
 Data: <0 a]&#247;           > 30 04 61 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025B4278CDB0, 16 bytes long.
 Data: <&#224; a]&#247;           > E0 02 61 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025B4278D260, 16 bytes long.
 Data: <  a]&#247;           > 10 04 61 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025B4278CC70, 16 bytes long.
 Data: <p a]&#247;           > 70 04 61 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025B4278CD60, 16 bytes long.
 Data: < &#192;_]&#247;           > 18 C0 5F 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra