Task 38599217

Name PTP1B_A10_A07_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND2910_1
Workunit 31554171
Created 8 Apr 2026, 15:52:14 UTC
Sent 8 Apr 2026, 15:52:22 UTC
Report deadline 13 Apr 2026, 15:52:22 UTC
Received 9 Apr 2026, 6:32:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 520009
Run time 3 hours 28 min 56 sec
CPU time 3 hours 20 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,168.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 526.93 MB
Peak swap size 2.85 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
23:02:32 (56556): wrapper (7.9.26016): starting
23:02:32 (56556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
23:02:33 (56556): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:02:33 (56556): 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
02:30:57 (56556): C:/Windows/system32/cmd.exe exited; CPU time 12057.234375
02:30:57 (56556): 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: 199073077 bytes.
Dumping objects ->
{3835273} normal block at 0x00000239F6B09950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000239F6B09790, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x00000239F6B09F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x00000239F6B0A050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000239F6B09FE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x00000239F863AA90, 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) : {3835185} normal block at 0x00000239F6AD9C90, 8 bytes long.
 Data: <  &#166;&#246;9   > 00 00 A6 F6 39 02 00 00 
{3833963} normal block at 0x00000239F6ADA3C0, 8 bytes long.
 Data: <&#160;gi&#248;9   > A0 67 69 F8 39 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000239F6AE40E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000239F6AE0E50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000239F6AE5DA0, 16 bytes long.
 Data: <(s&#174;&#246;9           > 28 73 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000239F6AE53A0, 16 bytes long.
 Data: < s&#174;&#246;9           > 00 73 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000239F6ADF4B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000239F6AE5300, 16 bytes long.
 Data: <&#216;r&#174;&#246;9           > D8 72 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000239F6AE5CB0, 16 bytes long.
 Data: <&#176;r&#174;&#246;9           > B0 72 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000239F6AE5F30, 16 bytes long.
 Data: < r&#174;&#246;9           > 88 72 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000239F6AE5C10, 16 bytes long.
 Data: <`r&#174;&#246;9           > 60 72 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000239F6AE1460, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000239F6AE5210, 16 bytes long.
 Data: <&#232; &#174;&#246;9           > E8 0D AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000239F6ADEE50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000239F6AE5BC0, 16 bytes long.
 Data: <&#192; &#174;&#246;9           > C0 0D AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000239F6AE5B70, 16 bytes long.
 Data: <  &#174;&#246;9           > 98 0D AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000239F6AE5D50, 16 bytes long.
 Data: <p &#174;&#246;9           > 70 0D AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000239F6AE5B20, 16 bytes long.
 Data: <H &#174;&#246;9           > 48 0D AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000239F6AE5AD0, 16 bytes long.
 Data: <  &#174;&#246;9           > 20 0D AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000239F6AE5E40, 16 bytes long.
 Data: <&#248; &#174;&#246;9           > F8 0C AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000239F6ADF6F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000239F6AE5A80, 16 bytes long.
 Data: <&#208; &#174;&#246;9           > D0 0C AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000239F6AE0CD0, 320 bytes long.
 Data: < Z&#174;&#246;9   &#240;&#246;&#173;&#246;9   > 80 5A AE F6 39 02 00 00 F0 F6 AD F6 39 02 00 00 
{277} normal block at 0x00000239F6AE5990, 16 bytes long.
 Data: <@r&#174;&#246;9           > 40 72 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000239F6AE5760, 16 bytes long.
 Data: < r&#174;&#246;9           > 18 72 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000239F6ADF510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000239F6AE52B0, 16 bytes long.
 Data: <&#240;q&#174;&#246;9           > F0 71 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000239F6ADF390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000239F6AE5670, 16 bytes long.
 Data: <8q&#174;&#246;9           > 38 71 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000239F6AE5620, 16 bytes long.
 Data: < q&#174;&#246;9           > 10 71 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000239F6AE5E90, 16 bytes long.
 Data: <&#232;p&#174;&#246;9           > E8 70 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000239F6AE5EE0, 16 bytes long.
 Data: <&#192;p&#174;&#246;9           > C0 70 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000239F6AE58A0, 16 bytes long.
 Data: < p&#174;&#246;9           > 98 70 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000239F6AE5710, 16 bytes long.
 Data: <pp&#174;&#246;9           > 70 70 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000239F6AE5D00, 16 bytes long.
 Data: <&#176; &#174;&#246;9           > B0 15 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000239F6AE15B0, 40 bytes long.
 Data: < ]&#174;&#246;9    &#170;c&#248;9   > 00 5D AE F6 39 02 00 00 90 AA 63 F8 39 02 00 00 
{263} normal block at 0x00000239F6AE58F0, 16 bytes long.
 Data: <Pp&#174;&#246;9           > 50 70 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000239F6AE5850, 16 bytes long.
 Data: <(p&#174;&#246;9           > 28 70 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000239F6ADEDF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000239F6AE5800, 16 bytes long.
 Data: < p&#174;&#246;9           > 00 70 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000239F6AE7000, 992 bytes long.
 Data: < X&#174;&#246;9   &#240;&#237;&#173;&#246;9   > 00 58 AE F6 39 02 00 00 F0 ED AD F6 39 02 00 00 
{95} normal block at 0x00000239F6ADF2D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000239F6ADA4B0, 16 bytes long.
 Data: <P &#174;&#246;9           > 50 11 AE F6 39 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000239F6AE1150, 40 bytes long.
 Data: <&#176;&#164;&#173;&#246;9   &#208;&#242;&#173;&#246;9   > B0 A4 AD F6 39 02 00 00 D0 F2 AD F6 39 02 00 00 
{72} normal block at 0x00000239F6AD9EC0, 16 bytes long.
 Data: < &#234;&#251;&#197;&#247;           > 80 EA FB C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000239F6ADA730, 16 bytes long.
 Data: <@&#233;&#251;&#197;&#247;           > 40 E9 FB C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000239F6ADA050, 16 bytes long.
 Data: <&#248;W&#248;&#197;&#247;           > F8 57 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000239F6ADA690, 16 bytes long.
 Data: <&#216;W&#248;&#197;&#247;           > D8 57 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000239F6ADA000, 16 bytes long.
 Data: <P &#248;&#197;&#247;           > 50 04 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000239F6ADA870, 16 bytes long.
 Data: <0 &#248;&#197;&#247;           > 30 04 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000239F6ADA960, 16 bytes long.
 Data: <&#224; &#248;&#197;&#247;           > E0 02 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000239F6ADA8C0, 16 bytes long.
 Data: <  &#248;&#197;&#247;           > 10 04 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000239F6ADA640, 16 bytes long.
 Data: <p &#248;&#197;&#247;           > 70 04 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000239F6ADA2D0, 16 bytes long.
 Data: < &#192;&#246;&#197;&#247;           > 18 C0 F6 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra