Task 38603089

Name PTP1B_A18_A05_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND6011_0
Workunit 31557402
Created 10 Apr 2026, 12:05:00 UTC
Sent 10 Apr 2026, 12:05:06 UTC
Report deadline 15 Apr 2026, 12:05:06 UTC
Received 11 Apr 2026, 0:55:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 6 hours 42 min 26 sec
CPU time 6 hours 7 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 596.41 MB
Peak swap size 12.82 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:54:48 (10500): wrapper (7.9.26016): starting
12:54:48 (10500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A05_0.pdb
QB_A18_A05_0.xml
QB_A18_A05.inpcrd
QB_A18_A05_input.yaml
QB_A18_A05.pdb
QB_A18_A05.prmtop
QB_A18_A05_sys.xml
run.bat
run.sh
12:54:49 (10500): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:54:49 (10500): 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
19:36:35 (10500): C:/Windows/system32/cmd.exe exited; CPU time 22041.375000
19:36:35 (10500): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 286040529 bytes.
Dumping objects ->
{3835568} normal block at 0x0000015E9D4D3280, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x0000015E9D4D2D40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x0000015E9D4D2F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x0000015E9D4D3210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x0000015E9D4D3130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x0000015E9F192C40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x0000015E9D4FA360, 235 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) : {3835479} normal block at 0x0000015E9D4CD820, 8 bytes long.
 Data: <  C ^   > 00 00 43 9D 5E 01 00 00 
{3834703} normal block at 0x0000015E9D4BB620, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000015E9D4CD550, 8 bytes long.
 Data: < &#213;K ^   > 00 D5 4B 9D 5E 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000015E9D4C08F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015E9D4C1DD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000015E9D4D41B0, 16 bytes long.
 Data: <&#216;OM ^           > D8 4F 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015E9D4D45C0, 16 bytes long.
 Data: <&#176;OM ^           > B0 4F 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015E9D4D0560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000015E9D4D4160, 16 bytes long.
 Data: < OM ^           > 88 4F 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015E9D4D4750, 16 bytes long.
 Data: <`OM ^           > 60 4F 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015E9D4D4660, 16 bytes long.
 Data: <8OM ^           > 38 4F 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015E9D4D4110, 16 bytes long.
 Data: < OM ^           > 10 4F 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015E9D4BC470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000015E9D4D38F0, 16 bytes long.
 Data: <X&#240;K ^           > 58 F0 4B 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015E9D4D10A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000015E9D4D40C0, 16 bytes long.
 Data: <0&#240;K ^           > 30 F0 4B 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015E9D4D3C60, 16 bytes long.
 Data: < &#240;K ^           > 08 F0 4B 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015E9D4D4020, 16 bytes long.
 Data: <&#224;&#239;K ^           > E0 EF 4B 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015E9D4D3FD0, 16 bytes long.
 Data: <&#184;&#239;K ^           > B8 EF 4B 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015E9D4D46B0, 16 bytes long.
 Data: < &#239;K ^           > 90 EF 4B 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015E9D4D3DA0, 16 bytes long.
 Data: <h&#239;K ^           > 68 EF 4B 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015E9D4D0680, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000015E9D4D4250, 16 bytes long.
 Data: <@&#239;K ^           > 40 EF 4B 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015E9D4BEF40, 320 bytes long.
 Data: <PBM ^     M ^   > 50 42 4D 9D 5E 01 00 00 80 06 4D 9D 5E 01 00 00 
{273} normal block at 0x0000015E9D4D4480, 16 bytes long.
 Data: <&#240;NM ^           > F0 4E 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015E9D4D3940, 16 bytes long.
 Data: <&#200;NM ^           > C8 4E 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015E9D4D0800, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000015E9D4D4840, 16 bytes long.
 Data: <&#160;NM ^           > A0 4E 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015E9D4D0CE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000015E9D4D3D50, 16 bytes long.
 Data: <&#232;MM ^           > E8 4D 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015E9D4D47F0, 16 bytes long.
 Data: <&#192;MM ^           > C0 4D 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015E9D4D4200, 16 bytes long.
 Data: < MM ^           > 98 4D 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015E9D4D4700, 16 bytes long.
 Data: <pMM ^           > 70 4D 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015E9D4D3F80, 16 bytes long.
 Data: <HMM ^           > 48 4D 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015E9D4D3AD0, 16 bytes long.
 Data: < MM ^           > 20 4D 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015E9D4D4570, 16 bytes long.
 Data: < &#225;K ^           > 20 E1 4B 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015E9D4BE120, 40 bytes long.
 Data: <pEM ^   @, &#159;^   > 70 45 4D 9D 5E 01 00 00 40 2C 19 9F 5E 01 00 00 
{259} normal block at 0x0000015E9D4D3F30, 16 bytes long.
 Data: < MM ^           > 00 4D 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015E9D4D3B70, 16 bytes long.
 Data: <&#216;LM ^           > D8 4C 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015E9D4D03E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000015E9D4D3E40, 16 bytes long.
 Data: <&#176;LM ^           > B0 4C 4D 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015E9D4D4CB0, 992 bytes long.
 Data: <@>M ^   &#224; M ^   > 40 3E 4D 9D 5E 01 00 00 E0 03 4D 9D 5E 01 00 00 
{91} normal block at 0x0000015E9D4D05C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000015E9D4CDAF0, 16 bytes long.
 Data: < &#174;K ^           > 80 AE 4B 9D 5E 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000015E9D4BAE80, 40 bytes long.
 Data: <&#240;&#218;L ^   &#192; M ^   > F0 DA 4C 9D 5E 01 00 00 C0 05 4D 9D 5E 01 00 00 
{68} normal block at 0x0000015E9D4CD500, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015E9D4CDB40, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015E9D4CD460, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015E9D4CDD20, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015E9D4CCEC0, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015E9D4CDAA0, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015E9D4CD410, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015E9D4CD960, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015E9D4CD050, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015E9D4CD9B0, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra