Task 38601228

Name PTP1B_A19_A07_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND4169_1
Workunit 31555835
Created 9 Apr 2026, 11:46:32 UTC
Sent 9 Apr 2026, 11:46:34 UTC
Report deadline 14 Apr 2026, 11:46:34 UTC
Received 9 Apr 2026, 18:05:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 2 hours 8 min 14 sec
CPU time 2 hours 8 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,616.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 629.56 MB
Peak swap size 8.31 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:58:31 (3772): wrapper (7.9.26016): starting
00:58:31 (3772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A07_0.pdb
QB_A19_A07_0.xml
QB_A19_A07.inpcrd
QB_A19_A07_input.yaml
QB_A19_A07.pdb
QB_A19_A07.prmtop
QB_A19_A07_sys.xml
run.bat
run.sh
00:58:32 (3772): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:58:32 (3772): 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
03:04:05 (3772): C:/Windows/system32/cmd.exe exited; CPU time 7694.531250
03:04:05 (3772): 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: 199051353 bytes.
Dumping objects ->
{3835575} normal block at 0x000001AF29DBBD50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x000001AF27E752D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000001AF27E74FC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835542} normal block at 0x000001AF27E750A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x000001AF27E75110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835500} normal block at 0x000001AF29E0A660, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x000001AF29E1E1F0, 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) : {3835486} normal block at 0x000001AF27E6E050, 8 bytes long.
 Data: <   '&#175;   > 00 00 E4 27 AF 01 00 00 
{3834754} normal block at 0x000001AF29E1E770, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834041} normal block at 0x000001AF27E6D6A0, 8 bytes long.
 Data: < > )&#175;   > F0 3E E6 29 AF 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001AF27E61810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AF27E621B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001AF27E758D0, 16 bytes long.
 Data: <&#200;j '&#175;           > C8 6A E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AF27E765A0, 16 bytes long.
 Data: < j '&#175;           > A0 6A E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AF27E71D70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001AF27E764B0, 16 bytes long.
 Data: <xj '&#175;           > 78 6A E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AF27E76500, 16 bytes long.
 Data: <Pj '&#175;           > 50 6A E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AF27E76050, 16 bytes long.
 Data: <(j '&#175;           > 28 6A E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AF27E76000, 16 bytes long.
 Data: < j '&#175;           > 00 6A E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AF27E74CB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001AF27E75A60, 16 bytes long.
 Data: <&#216;  '&#175;           > D8 F3 E5 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AF27E71A70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001AF27E757E0, 16 bytes long.
 Data: <&#176;  '&#175;           > B0 F3 E5 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AF27E75FB0, 16 bytes long.
 Data: <   '&#175;           > 88 F3 E5 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AF27E75AB0, 16 bytes long.
 Data: <`  '&#175;           > 60 F3 E5 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AF27E75F10, 16 bytes long.
 Data: <8  '&#175;           > 38 F3 E5 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AF27E765F0, 16 bytes long.
 Data: <   '&#175;           > 10 F3 E5 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AF27E75830, 16 bytes long.
 Data: <   '&#175;           > E8 F2 E5 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AF27E714D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001AF27E76460, 16 bytes long.
 Data: <&#192;  '&#175;           > C0 F2 E5 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AF27E5F2C0, 320 bytes long.
 Data: <`d '&#175;   &#208;  '&#175;   > 60 64 E7 27 AF 01 00 00 D0 14 E7 27 AF 01 00 00 
{272} normal block at 0x000001AF27E75EC0, 16 bytes long.
 Data: < i '&#175;           > E0 69 E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AF27E75F60, 16 bytes long.
 Data: <&#184;i '&#175;           > B8 69 E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AF27E71410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001AF27E76640, 16 bytes long.
 Data: < i '&#175;           > 90 69 E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AF27E71EF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001AF27E75E70, 16 bytes long.
 Data: <&#216;h '&#175;           > D8 68 E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AF27E75E20, 16 bytes long.
 Data: <&#176;h '&#175;           > B0 68 E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AF27E75CE0, 16 bytes long.
 Data: < h '&#175;           > 88 68 E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AF27E76730, 16 bytes long.
 Data: <`h '&#175;           > 60 68 E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AF27E760A0, 16 bytes long.
 Data: <8h '&#175;           > 38 68 E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AF27E766E0, 16 bytes long.
 Data: < h '&#175;           > 10 68 E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AF27E76230, 16 bytes long.
 Data: < N '&#175;           > 00 4E E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AF27E74E00, 40 bytes long.
 Data: <0b '&#175;   `&#166; )&#175;   > 30 62 E7 27 AF 01 00 00 60 A6 E0 29 AF 01 00 00 
{258} normal block at 0x000001AF27E75DD0, 16 bytes long.
 Data: < g '&#175;           > F0 67 E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AF27E75D80, 16 bytes long.
 Data: <&#200;g '&#175;           > C8 67 E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AF27E71E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001AF27E759C0, 16 bytes long.
 Data: < g '&#175;           > A0 67 E7 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AF27E767A0, 992 bytes long.
 Data: <&#192;Y '&#175;   0  '&#175;   > C0 59 E7 27 AF 01 00 00 30 1E E7 27 AF 01 00 00 
{90} normal block at 0x000001AF27E717D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001AF27E6E0A0, 16 bytes long.
 Data: <   '&#175;           > E0 E0 E5 27 AF 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001AF27E5E0E0, 40 bytes long.
 Data: <   '&#175;   &#208;  '&#175;   > A0 E0 E6 27 AF 01 00 00 D0 17 E7 27 AF 01 00 00 
{65} normal block at 0x000001AF27E6D6F0, 16 bytes long.
 Data: <  .&#177;            > 80 EA 2E B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AF27E6D830, 16 bytes long.
 Data: <@ .&#177;            > 40 E9 2E B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AF27E6DF10, 16 bytes long.
 Data: < W+&#177;            > F8 57 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AF27E6DFB0, 16 bytes long.
 Data: <&#216;W+&#177;            > D8 57 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AF27E6D560, 16 bytes long.
 Data: <P +&#177;            > 50 04 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AF27E6D420, 16 bytes long.
 Data: <0 +&#177;            > 30 04 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AF27E6DD80, 16 bytes long.
 Data: <  +&#177;            > E0 02 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AF27E6D3D0, 16 bytes long.
 Data: <  +&#177;            > 10 04 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AF27E6DA60, 16 bytes long.
 Data: <p +&#177;            > 70 04 2B B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AF27E6D2E0, 16 bytes long.
 Data: < &#192;)&#177;            > 18 C0 29 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra