Task 38600958

Name PTP1B_A01_A04_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND8794_1
Workunit 31555591
Created 9 Apr 2026, 8:54:17 UTC
Sent 9 Apr 2026, 8:54:20 UTC
Report deadline 14 Apr 2026, 8:54:20 UTC
Received 9 Apr 2026, 16:27:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 2 hours 33 min 46 sec
CPU time 2 hours 33 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,798.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 640.69 MB
Peak swap size 9.79 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:57:04 (86816): wrapper (7.9.26016): starting
08:57:04 (86816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A04_0.pdb
QB_A01_A04_0.xml
QB_A01_A04.inpcrd
QB_A01_A04_input.yaml
QB_A01_A04.pdb
QB_A01_A04.prmtop
QB_A01_A04_sys.xml
run.bat
run.sh
08:57:05 (86816): Library/usr/bin/tar.exe exited; CPU time 0.031250
08:57:05 (86816): 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
11:27:05 (86816): C:/Windows/system32/cmd.exe exited; CPU time 9226.875000
11:27:05 (86816): 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: 228333471 bytes.
Dumping objects ->
{3835262} normal block at 0x000002A086676CB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000002A0866773B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000002A086676A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x000002A086677960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000002A086677650, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x000002A08659D190, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000002A0865FF480, 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) : {3835173} normal block at 0x000002A08495D670, 8 bytes long.
 Data: <  &#235;&#132;&#160;   > 00 00 EB 84 A0 02 00 00 
{3834558} normal block at 0x000002A0865FEB90, 102 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 0x000002A08495DA80, 8 bytes long.
 Data: <@&#254;V&#134;&#160;   > 40 FE 56 86 A0 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A0849524C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A08494ED90, 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 0x000002A084966380, 16 bytes long.
 Data: < j&#150;&#132;&#160;           > 88 6A 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A0849662E0, 16 bytes long.
 Data: <`j&#150;&#132;&#160;           > 60 6A 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A08495FA20, 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 0x000002A084965CA0, 16 bytes long.
 Data: <8j&#150;&#132;&#160;           > 38 6A 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A0849659D0, 16 bytes long.
 Data: < j&#150;&#132;&#160;           > 10 6A 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A084965E80, 16 bytes long.
 Data: <&#232;i&#150;&#132;&#160;           > E8 69 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A0849658E0, 16 bytes long.
 Data: <&#192;i&#150;&#132;&#160;           > C0 69 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A084963F40, 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 0x000002A084965E30, 16 bytes long.
 Data: <&#216; &#149;&#132;&#160;           > D8 03 95 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A08495FC00, 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 0x000002A084965CF0, 16 bytes long.
 Data: <&#176; &#149;&#132;&#160;           > B0 03 95 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A084965C50, 16 bytes long.
 Data: <  &#149;&#132;&#160;           > 88 03 95 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A084965930, 16 bytes long.
 Data: <` &#149;&#132;&#160;           > 60 03 95 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A084965C00, 16 bytes long.
 Data: <8 &#149;&#132;&#160;           > 38 03 95 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A0849657F0, 16 bytes long.
 Data: <  &#149;&#132;&#160;           > 10 03 95 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A0849657A0, 16 bytes long.
 Data: <&#232; &#149;&#132;&#160;           > E8 02 95 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A08495FAE0, 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 0x000002A084965BB0, 16 bytes long.
 Data: <&#192; &#149;&#132;&#160;           > C0 02 95 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A0849502C0, 320 bytes long.
 Data: <&#176;[&#150;&#132;&#160;   &#224;&#250;&#149;&#132;&#160;   > B0 5B 96 84 A0 02 00 00 E0 FA 95 84 A0 02 00 00 
{275} normal block at 0x000002A084966600, 16 bytes long.
 Data: <&#160;i&#150;&#132;&#160;           > A0 69 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A0849664C0, 16 bytes long.
 Data: <xi&#150;&#132;&#160;           > 78 69 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A08495FFC0, 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 0x000002A0849663D0, 16 bytes long.
 Data: <Pi&#150;&#132;&#160;           > 50 69 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A084960260, 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 0x000002A084966470, 16 bytes long.
 Data: < h&#150;&#132;&#160;           > 98 68 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A084965980, 16 bytes long.
 Data: <ph&#150;&#132;&#160;           > 70 68 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A084966100, 16 bytes long.
 Data: <Hh&#150;&#132;&#160;           > 48 68 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A0849661F0, 16 bytes long.
 Data: < h&#150;&#132;&#160;           > 20 68 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A084965B10, 16 bytes long.
 Data: <&#248;g&#150;&#132;&#160;           > F8 67 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A084966560, 16 bytes long.
 Data: <&#208;g&#150;&#132;&#160;           > D0 67 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A0849666A0, 16 bytes long.
 Data: <`>&#150;&#132;&#160;           > 60 3E 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A084963E60, 40 bytes long.
 Data: <&#160;f&#150;&#132;&#160;    &#209;Y&#134;&#160;   > A0 66 96 84 A0 02 00 00 90 D1 59 86 A0 02 00 00 
{261} normal block at 0x000002A084965B60, 16 bytes long.
 Data: <&#176;g&#150;&#132;&#160;           > B0 67 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A084966010, 16 bytes long.
 Data: < g&#150;&#132;&#160;           > 88 67 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A084960080, 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 0x000002A084965DE0, 16 bytes long.
 Data: <`g&#150;&#132;&#160;           > 60 67 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A084966760, 992 bytes long.
 Data: <&#224;]&#150;&#132;&#160;     &#150;&#132;&#160;   > E0 5D 96 84 A0 02 00 00 80 00 96 84 A0 02 00 00 
{93} normal block at 0x000002A08495F420, 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 0x000002A08495D530, 16 bytes long.
 Data: <&#224;A&#150;&#132;&#160;           > E0 41 96 84 A0 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002A0849641E0, 40 bytes long.
 Data: <0&#213;&#149;&#132;&#160;    &#244;&#149;&#132;&#160;   > 30 D5 95 84 A0 02 00 00 20 F4 95 84 A0 02 00 00 
{70} normal block at 0x000002A08495D800, 16 bytes long.
 Data: < &#234; N&#246;           > 80 EA 06 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A08495DBC0, 16 bytes long.
 Data: <@&#233; N&#246;           > 40 E9 06 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A08495D990, 16 bytes long.
 Data: <&#248;W N&#246;           > F8 57 03 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A08495DF30, 16 bytes long.
 Data: <&#216;W N&#246;           > D8 57 03 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A08495DD00, 16 bytes long.
 Data: <P  N&#246;           > 50 04 03 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A08495D760, 16 bytes long.
 Data: <0  N&#246;           > 30 04 03 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A08495D3A0, 16 bytes long.
 Data: <&#224;  N&#246;           > E0 02 03 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A08495DC60, 16 bytes long.
 Data: <   N&#246;           > 10 04 03 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A08495D300, 16 bytes long.
 Data: <p  N&#246;           > 70 04 03 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A08495D940, 16 bytes long.
 Data: < &#192; N&#246;           > 18 C0 01 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra