Task 38602256

Name p38_A23_A28_r0_4-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND4305_0
Workunit 31556695
Created 9 Apr 2026, 23:28:34 UTC
Sent 9 Apr 2026, 23:28:38 UTC
Report deadline 14 Apr 2026, 23:28:38 UTC
Received 10 Apr 2026, 6:32:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 3 hours 11 min 45 sec
CPU time 3 hours 11 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,921.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.91 MB
Peak swap size 12.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:24:53 (64916): wrapper (7.9.26016): starting
22:24:53 (64916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
22:24:54 (64916): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:24:54 (64916): 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\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:\ProgramData\BOINC\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
01:32:16 (64916): C:/Windows/system32/cmd.exe exited; CPU time 11505.203125
01:32:16 (64916): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 213473313 bytes.
Dumping objects ->
{3835538} normal block at 0x0000016E96305580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x0000016E96305430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x0000016E963053C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x0000016E96305510, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x0000016E96305350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x0000016E98095DB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x0000016E980AF370, 102 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 0x0000016E962FDCF0, 8 bytes long.
 Data: <  +&#150;n   > 00 00 2B 96 6E 01 00 00 
{3834671} normal block at 0x0000016E980AFA50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x0000016E962FDDE0, 8 bytes long.
 Data: <&#240;&#233;=&#150;n   > F0 E9 3D 96 6E 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000016E962F1AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016E962F2A30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000016E96306360, 16 bytes long.
 Data: <&#216;m0&#150;n           > D8 6D 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016E96305EB0, 16 bytes long.
 Data: <&#176;m0&#150;n           > B0 6D 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016E96301280, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000016E96306450, 16 bytes long.
 Data: < m0&#150;n           > 88 6D 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016E96305CD0, 16 bytes long.
 Data: <`m0&#150;n           > 60 6D 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016E96305DC0, 16 bytes long.
 Data: <8m0&#150;n           > 38 6D 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016E96306950, 16 bytes long.
 Data: < m0&#150;n           > 10 6D 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016E963052E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000016E96305BE0, 16 bytes long.
 Data: < Y0&#150;n           > 88 59 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016E96301640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000016E96306310, 16 bytes long.
 Data: <`Y0&#150;n           > 60 59 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016E96306770, 16 bytes long.
 Data: <8Y0&#150;n           > 38 59 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016E963061D0, 16 bytes long.
 Data: < Y0&#150;n           > 10 59 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016E96306720, 16 bytes long.
 Data: <&#232;X0&#150;n           > E8 58 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016E96306180, 16 bytes long.
 Data: <&#192;X0&#150;n           > C0 58 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016E963062C0, 16 bytes long.
 Data: < X0&#150;n           > 98 58 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016E96301A60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000016E963069F0, 16 bytes long.
 Data: <pX0&#150;n           > 70 58 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016E96305870, 320 bytes long.
 Data: <&#240;i0&#150;n   ` 0&#150;n   > F0 69 30 96 6E 01 00 00 60 1A 30 96 6E 01 00 00 
{267} normal block at 0x0000016E96306400, 16 bytes long.
 Data: <&#240;l0&#150;n           > F0 6C 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016E96306900, 16 bytes long.
 Data: <&#200;l0&#150;n           > C8 6C 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016E96300BC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000016E96306860, 16 bytes long.
 Data: <&#160;l0&#150;n           > A0 6C 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016E96300EC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000016E963060E0, 16 bytes long.
 Data: <&#232;k0&#150;n           > E8 6B 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016E96306270, 16 bytes long.
 Data: <&#192;k0&#150;n           > C0 6B 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016E963066D0, 16 bytes long.
 Data: < k0&#150;n           > 98 6B 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016E96306130, 16 bytes long.
 Data: <pk0&#150;n           > 70 6B 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016E963067C0, 16 bytes long.
 Data: <Hk0&#150;n           > 48 6B 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016E96305B40, 16 bytes long.
 Data: < k0&#150;n           > 20 6B 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000016E963069A0, 16 bytes long.
 Data: <@W0&#150;n           > 40 57 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000016E96305740, 40 bytes long.
 Data: <&#160;i0&#150;n   &#176;]	 n   > A0 69 30 96 6E 01 00 00 B0 5D 09 98 6E 01 00 00 
{253} normal block at 0x0000016E96305F00, 16 bytes long.
 Data: < k0&#150;n           > 00 6B 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000016E963065E0, 16 bytes long.
 Data: <&#216;j0&#150;n           > D8 6A 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000016E963011C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000016E96306220, 16 bytes long.
 Data: <&#176;j0&#150;n           > B0 6A 30 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000016E96306AB0, 992 bytes long.
 Data: < b0&#150;n   &#192; 0&#150;n   > 20 62 30 96 6E 01 00 00 C0 11 30 96 6E 01 00 00 
{85} normal block at 0x0000016E96300FE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000016E962FD9D0, 16 bytes long.
 Data: < &#194;.&#150;n           > 10 C2 2E 96 6E 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000016E962EC210, 40 bytes long.
 Data: <&#208;&#217;/&#150;n   &#224; 0&#150;n   > D0 D9 2F 96 6E 01 00 00 E0 0F 30 96 6E 01 00 00 
{62} normal block at 0x0000016E962FE330, 16 bytes long.
 Data: < &#234;&#132; &#246;           > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016E962FE1F0, 16 bytes long.
 Data: <@&#233;&#132; &#246;           > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016E962FE510, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016E962FD7F0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016E962FE3D0, 16 bytes long.
 Data: <P   &#246;           > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000016E962FDA20, 16 bytes long.
 Data: <0   &#246;           > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000016E962FD7A0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000016E962FD930, 16 bytes long.
 Data: <    &#246;           > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000016E962FE2E0, 16 bytes long.
 Data: <p   &#246;           > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000016E962FD890, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra