Task 38584847

Name PFKFB3_A37_A11_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND3834_1
Workunit 31546716
Created 18 Dec 2025, 3:43:44 UTC
Sent 18 Dec 2025, 3:43:54 UTC
Report deadline 23 Dec 2025, 3:43:54 UTC
Received 18 Dec 2025, 12:18:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626120
Run time 8 hours 24 min 51 sec
CPU time 7 hours 54 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 777.98 MB
Peak swap size 6.99 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:46:06 (13020): wrapper (7.9.26016): starting
21:46:06 (13020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11_equil.pdb
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11_mdlambda.pdb
QB_A37_A11_min.pdb
QB_A37_A11_npt.pdb
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
QB_A37_A11_therm.pdb
run.bat
run.sh
21:46:08 (13020): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:46:08 (13020): 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\18\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\18\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
06:10:10 (13020): C:/Windows/system32/cmd.exe exited; CPU time 28452.281250
06:10:10 (13020): 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: 553720609 bytes.
Dumping objects ->
{3835514} normal block at 0x0000012F9CD0AB00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000012F9B0249A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x0000012F9B0248C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835481} normal block at 0x0000012F9B024770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000012F9B024930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835439} normal block at 0x0000012F9CCF4E80, 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) : {3835426} normal block at 0x0000012F9B01D580, 8 bytes long.
 Data: <  N&#155;/   > 00 00 4E 9B 2F 01 00 00 
{3833957} normal block at 0x0000012F9B01D440, 8 bytes long.
 Data: < &#213; &#155;/   > 20 D5 00 9B 2F 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000012F9B010690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012F9B0117C0, 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 0x0000012F9B025F20, 16 bytes long.
 Data: < e &#155;/           > 88 65 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012F9B0257A0, 16 bytes long.
 Data: <`e &#155;/           > 60 65 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012F9B020B90, 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 0x0000012F9B025C50, 16 bytes long.
 Data: <8e &#155;/           > 38 65 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012F9B0252F0, 16 bytes long.
 Data: < e &#155;/           > 10 65 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012F9B0252A0, 16 bytes long.
 Data: <&#232;d &#155;/           > E8 64 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012F9B025610, 16 bytes long.
 Data: <&#192;d &#155;/           > C0 64 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012F9B024D20, 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 0x0000012F9B025570, 16 bytes long.
 Data: <&#216;&#178; &#155;/           > D8 B2 00 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012F9B021370, 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 0x0000012F9B0254D0, 16 bytes long.
 Data: <&#176;&#178; &#155;/           > B0 B2 00 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012F9B026100, 16 bytes long.
 Data: < &#178; &#155;/           > 88 B2 00 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012F9B025B10, 16 bytes long.
 Data: <`&#178; &#155;/           > 60 B2 00 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012F9B025700, 16 bytes long.
 Data: <8&#178; &#155;/           > 38 B2 00 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012F9B0261A0, 16 bytes long.
 Data: < &#178; &#155;/           > 10 B2 00 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012F9B025E30, 16 bytes long.
 Data: <&#232;&#177; &#155;/           > E8 B1 00 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012F9B020CB0, 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 0x0000012F9B025890, 16 bytes long.
 Data: <&#192;&#177; &#155;/           > C0 B1 00 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012F9B00B1C0, 320 bytes long.
 Data: < X &#155;/   &#176;  &#155;/   > 90 58 02 9B 2F 01 00 00 B0 0C 02 9B 2F 01 00 00 
{274} normal block at 0x0000012F9B0260B0, 16 bytes long.
 Data: <&#160;d &#155;/           > A0 64 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012F9B0255C0, 16 bytes long.
 Data: <xd &#155;/           > 78 64 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012F9B020AD0, 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 0x0000012F9B025480, 16 bytes long.
 Data: <Pd &#155;/           > 50 64 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012F9B020F50, 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 0x0000012F9B026150, 16 bytes long.
 Data: < c &#155;/           > 98 63 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012F9B025DE0, 16 bytes long.
 Data: <pc &#155;/           > 70 63 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012F9B0256B0, 16 bytes long.
 Data: <Hc &#155;/           > 48 63 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012F9B0261F0, 16 bytes long.
 Data: < c &#155;/           > 20 63 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012F9B025750, 16 bytes long.
 Data: <&#248;b &#155;/           > F8 62 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012F9B025ED0, 16 bytes long.
 Data: <&#208;b &#155;/           > D0 62 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012F9B025AC0, 16 bytes long.
 Data: < J &#155;/           > 80 4A 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012F9B024A80, 40 bytes long.
 Data: <&#192;Z &#155;/    N&#207;&#156;/   > C0 5A 02 9B 2F 01 00 00 80 4E CF 9C 2F 01 00 00 
{260} normal block at 0x0000012F9B025C00, 16 bytes long.
 Data: <&#176;b &#155;/           > B0 62 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012F9B025520, 16 bytes long.
 Data: < b &#155;/           > 88 62 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012F9B0208F0, 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 0x0000012F9B025430, 16 bytes long.
 Data: <`b &#155;/           > 60 62 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012F9B026260, 992 bytes long.
 Data: <0T &#155;/   &#240;  &#155;/   > 30 54 02 9B 2F 01 00 00 F0 08 02 9B 2F 01 00 00 
{92} normal block at 0x0000012F9B020A10, 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 0x0000012F9B01D530, 16 bytes long.
 Data: <&#160;  &#155;/           > A0 06 02 9B 2F 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000012F9B0206A0, 40 bytes long.
 Data: <0&#213; &#155;/      &#155;/   > 30 D5 01 9B 2F 01 00 00 10 0A 02 9B 2F 01 00 00 
{69} normal block at 0x0000012F9B01D030, 16 bytes long.
 Data: < &#234;} &#246;           > 80 EA 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012F9B01CFE0, 16 bytes long.
 Data: <@&#233;} &#246;           > 40 E9 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012F9B01D210, 16 bytes long.
 Data: <&#248;Wz &#246;           > F8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012F9B01CF90, 16 bytes long.
 Data: <&#216;Wz &#246;           > D8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012F9B01D1C0, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012F9B01DC10, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012F9B01D170, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012F9B01D3A0, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012F9B01DDF0, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012F9B01D800, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra