Task 38603553

Name PTP1B_A12_A03_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND5296_0
Workunit 31557806
Created 10 Apr 2026, 21:18:09 UTC
Sent 10 Apr 2026, 21:18:15 UTC
Report deadline 15 Apr 2026, 21:18:15 UTC
Received 11 Apr 2026, 8:05:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 2 hours 55 min 36 sec
CPU time 2 hours 55 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 631.45 MB
Peak swap size 9.80 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:17:12 (26008): wrapper (7.9.26016): starting
07:17:12 (26008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A03_0.pdb
QB_A12_A03_0.xml
QB_A12_A03.inpcrd
QB_A12_A03_input.yaml
QB_A12_A03.pdb
QB_A12_A03.prmtop
QB_A12_A03_sys.xml
run.bat
run.sh
07:17:13 (26008): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:17:13 (26008): 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
10:04:51 (26008): C:/Windows/system32/cmd.exe exited; CPU time 10536.015625
10:04:51 (26008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 149685109 bytes.
Dumping objects ->
{3835240} normal block at 0x0000015870DA0630, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000015870DA07F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001586EFE6700, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x000001586EFE6620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001586EFE6540, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x0000015870E1B380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000015870D2CD10, 140 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) : {3835151} normal block at 0x000001586EFDE5A0, 8 bytes long.
 Data: <  JoX   > 00 00 4A 6F 58 01 00 00 
{3834550} normal block at 0x0000015870D2DBB0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001586EFDE550, 8 bytes long.
 Data: < &#218;&#252;nX   > 20 DA FC 6E 58 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001586EFD3320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001586EFCF5F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001586EFE7050, 16 bytes long.
 Data: <h{&#254;nX           > 68 7B FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001586EFE7190, 16 bytes long.
 Data: <@{&#254;nX           > 40 7B FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001586EFE2090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001586EFE6F10, 16 bytes long.
 Data: < {&#254;nX           > 18 7B FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001586EFE6E70, 16 bytes long.
 Data: <&#240;z&#254;nX           > F0 7A FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001586EFE6C40, 16 bytes long.
 Data: <&#200;z&#254;nX           > C8 7A FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001586EFE6B50, 16 bytes long.
 Data: <&#160;z&#254;nX           > A0 7A FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001586EFE65B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001586EFE6BF0, 16 bytes long.
 Data: <X &#253;nX           > 58 13 FD 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001586EFE2270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001586EFE6D80, 16 bytes long.
 Data: <0 &#253;nX           > 30 13 FD 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001586EFE6A60, 16 bytes long.
 Data: <  &#253;nX           > 08 13 FD 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001586EFE7140, 16 bytes long.
 Data: <&#224; &#253;nX           > E0 12 FD 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001586EFE70A0, 16 bytes long.
 Data: <&#184; &#253;nX           > B8 12 FD 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001586EFE6A10, 16 bytes long.
 Data: <  &#253;nX           > 90 12 FD 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001586EFE75F0, 16 bytes long.
 Data: <h &#253;nX           > 68 12 FD 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001586EFE1FD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001586EFE75A0, 16 bytes long.
 Data: <@ &#253;nX           > 40 12 FD 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001586EFD1240, 320 bytes long.
 Data: <&#160;u&#254;nX   &#208; &#254;nX   > A0 75 FE 6E 58 01 00 00 D0 1F FE 6E 58 01 00 00 
{278} normal block at 0x000001586EFE7280, 16 bytes long.
 Data: < z&#254;nX           > 80 7A FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001586EFE6920, 16 bytes long.
 Data: <Xz&#254;nX           > 58 7A FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001586EFE1F70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001586EFE7230, 16 bytes long.
 Data: <0z&#254;nX           > 30 7A FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001586EFE1CD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001586EFE7000, 16 bytes long.
 Data: <xy&#254;nX           > 78 79 FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001586EFE6EC0, 16 bytes long.
 Data: <Py&#254;nX           > 50 79 FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001586EFE69C0, 16 bytes long.
 Data: <(y&#254;nX           > 28 79 FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001586EFE6FB0, 16 bytes long.
 Data: < y&#254;nX           > 00 79 FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001586EFE7500, 16 bytes long.
 Data: <&#216;x&#254;nX           > D8 78 FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001586EFE6B00, 16 bytes long.
 Data: <&#176;x&#254;nX           > B0 78 FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001586EFE6E20, 16 bytes long.
 Data: <p`&#254;nX           > 70 60 FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001586EFE6070, 40 bytes long.
 Data: < n&#254;nX    &#179;&#225;pX   > 20 6E FE 6E 58 01 00 00 80 B3 E1 70 58 01 00 00 
{264} normal block at 0x000001586EFE68D0, 16 bytes long.
 Data: < x&#254;nX           > 90 78 FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001586EFE7370, 16 bytes long.
 Data: <hx&#254;nX           > 68 78 FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001586EFE1EB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001586EFE7780, 16 bytes long.
 Data: <@x&#254;nX           > 40 78 FE 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001586EFE7840, 992 bytes long.
 Data: < w&#254;nX   &#176; &#254;nX   > 80 77 FE 6E 58 01 00 00 B0 1E FE 6E 58 01 00 00 
{96} normal block at 0x000001586EFE2210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001586EFDE500, 16 bytes long.
 Data: <&#240;&#213;&#252;nX           > F0 D5 FC 6E 58 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001586EFCD5F0, 40 bytes long.
 Data: < &#229;&#253;nX    "&#254;nX   > 00 E5 FD 6E 58 01 00 00 10 22 FE 6E 58 01 00 00 
{73} normal block at 0x000001586EFDE460, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001586EFDE370, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001586EFDEC80, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001586EFDE0A0, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001586EFDE0F0, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001586EFDEBE0, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001586EFDE320, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001586EFDE780, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001586EFDE5F0, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001586EFDEEB0, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra