Task 38600497

Name PTP1B_A11_A16_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND7835_1
Workunit 31555119
Created 9 Apr 2026, 4:05:55 UTC
Sent 9 Apr 2026, 4:06:06 UTC
Report deadline 14 Apr 2026, 4:06:06 UTC
Received 9 Apr 2026, 8:24:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590887
Run time 4 hours 11 min 44 sec
CPU time 4 hours 10 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,980.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 556.73 MB
Peak swap size 5.13 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:10:27 (26604): wrapper (7.9.26016): starting
23:10:27 (26604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A16_0.pdb
QB_A11_A16_0.xml
QB_A11_A16.inpcrd
QB_A11_A16_input.yaml
QB_A11_A16.pdb
QB_A11_A16.prmtop
QB_A11_A16_sys.xml
run.bat
run.sh
23:10:30 (26604): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:10:30 (26604): 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 'E:\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 'E:\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
03:20:31 (26604): C:/Windows/system32/cmd.exe exited; CPU time 15007.546875
03:20:31 (26604): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 232753055 bytes.
Dumping objects ->
{3835283} normal block at 0x0000021D7F77D650, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000021D7F77D960, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000021D7F77D340, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835250} normal block at 0x0000021D7DAB59C0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000021D7DAB5950, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835208} normal block at 0x0000021D7F7CC350, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000021D7DB1AEC0, 141 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) : {3835194} normal block at 0x0000021D7DAAE140, 8 bytes long.
 Data: <  &#236;}    > 00 00 EC 7D 1D 02 00 00 
{3834568} normal block at 0x0000021D7DB1B130, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000021D7DAAE0F0, 8 bytes long.
 Data: < &#222;&#169;}    > 20 DE A9 7D 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021D7DAA2500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021D7DA9F540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021D7DAB6FB0, 16 bytes long.
 Data: < v&#171;}            > 18 76 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021D7DAB6D80, 16 bytes long.
 Data: <&#240;u&#171;}            > F0 75 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021D7DAB0140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000021D7DAB6420, 16 bytes long.
 Data: <&#200;u&#171;}            > C8 75 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021D7DAB7230, 16 bytes long.
 Data: <&#160;u&#171;}            > A0 75 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021D7DAB67E0, 16 bytes long.
 Data: <xu&#171;}            > 78 75 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021D7DAB6AB0, 16 bytes long.
 Data: <Pu&#171;}            > 50 75 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021D7DAB5D40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021D7DAB6790, 16 bytes long.
 Data: <( &#170;}            > 28 04 AA 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021D7DAB03E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021D7DAB6970, 16 bytes long.
 Data: <  &#170;}            > 00 04 AA 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021D7DAB7140, 16 bytes long.
 Data: <&#216; &#170;}            > D8 03 AA 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021D7DAB71E0, 16 bytes long.
 Data: <&#176; &#170;}            > B0 03 AA 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021D7DAB6BA0, 16 bytes long.
 Data: <  &#170;}            > 88 03 AA 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021D7DAB6F60, 16 bytes long.
 Data: <` &#170;}            > 60 03 AA 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021D7DAB6CE0, 16 bytes long.
 Data: <8 &#170;}            > 38 03 AA 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021D7DAB0320, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021D7DAB6DD0, 16 bytes long.
 Data: <  &#170;}            > 10 03 AA 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021D7DAA0310, 320 bytes long.
 Data: <&#208;m&#171;}      &#171;}    > D0 6D AB 7D 1D 02 00 00 20 03 AB 7D 1D 02 00 00 
{275} normal block at 0x0000021D7DAB6600, 16 bytes long.
 Data: <0u&#171;}            > 30 75 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021D7DAB63D0, 16 bytes long.
 Data: < u&#171;}            > 08 75 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021D7DAB0E00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000021D7DAB6F10, 16 bytes long.
 Data: <&#224;t&#171;}            > E0 74 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021D7DAB01A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000021D7DAB65B0, 16 bytes long.
 Data: <(t&#171;}            > 28 74 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021D7DAB6740, 16 bytes long.
 Data: < t&#171;}            > 00 74 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021D7DAB7000, 16 bytes long.
 Data: <&#216;s&#171;}            > D8 73 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021D7DAB6880, 16 bytes long.
 Data: <&#176;s&#171;}            > B0 73 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021D7DAB6B00, 16 bytes long.
 Data: < s&#171;}            > 88 73 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021D7DAB6510, 16 bytes long.
 Data: <`s&#171;}            > 60 73 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021D7DAB6A60, 16 bytes long.
 Data: <&#224;X&#171;}            > E0 58 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021D7DAB58E0, 40 bytes long.
 Data: <`j&#171;}    P&#195;|     > 60 6A AB 7D 1D 02 00 00 50 C3 7C 7F 1D 02 00 00 
{261} normal block at 0x0000021D7DAB6830, 16 bytes long.
 Data: <@s&#171;}            > 40 73 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021D7DAB70F0, 16 bytes long.
 Data: < s&#171;}            > 18 73 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021D7DAB04A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000021D7DAB6A10, 16 bytes long.
 Data: <&#240;r&#171;}            > F0 72 AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021D7DAB72F0, 992 bytes long.
 Data: < j&#171;}    &#160; &#171;}    > 10 6A AB 7D 1D 02 00 00 A0 04 AB 7D 1D 02 00 00 
{93} normal block at 0x0000021D7DAB0AA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000021D7DAAE320, 16 bytes long.
 Data: <&#176;]&#171;}            > B0 5D AB 7D 1D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021D7DAB5DB0, 40 bytes long.
 Data: < &#227;&#170;}    &#160; &#171;}    > 20 E3 AA 7D 1D 02 00 00 A0 0A AB 7D 1D 02 00 00 
{70} normal block at 0x0000021D7DAAE0A0, 16 bytes long.
 Data: < &#234;&#137;2&#247;           > 80 EA 89 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021D7DAAD8D0, 16 bytes long.
 Data: <@&#233;&#137;2&#247;           > 40 E9 89 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021D7DAAD830, 16 bytes long.
 Data: <&#248;W&#134;2&#247;           > F8 57 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021D7DAAD7E0, 16 bytes long.
 Data: <&#216;W&#134;2&#247;           > D8 57 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021D7DAAE3C0, 16 bytes long.
 Data: <P &#134;2&#247;           > 50 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021D7DAAE280, 16 bytes long.
 Data: <0 &#134;2&#247;           > 30 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021D7DAADFB0, 16 bytes long.
 Data: <&#224; &#134;2&#247;           > E0 02 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021D7DAAE000, 16 bytes long.
 Data: <  &#134;2&#247;           > 10 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021D7DAAE500, 16 bytes long.
 Data: <p &#134;2&#247;           > 70 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021D7DAAE460, 16 bytes long.
 Data: < &#192;&#132;2&#247;           > 18 C0 84 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra