Task 38602919

Name PTP1B_A19_A07_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND4442_0
Workunit 31557250
Created 10 Apr 2026, 9:12:36 UTC
Sent 10 Apr 2026, 9:12:39 UTC
Report deadline 15 Apr 2026, 9:12:39 UTC
Received 13 Apr 2026, 10:52:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575758
Run time 18 hours 0 min 33 sec
CPU time 14 hours 36 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,071.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 606.27 MB
Peak swap size 5.09 GB
Peak disk usage 3.47 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:40:20 (28200): wrapper (7.9.26016): starting
17:40:20 (28200): 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
17:40:26 (28200): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:40:26 (28200): 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\10\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\10\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
12:49:51 (28200): C:/Windows/system32/cmd.exe exited; CPU time 52596.750000
12:49:52 (28200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1324861877 bytes.
Dumping objects ->
{3835453} normal block at 0x0000028EA9609A40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x0000028EA9609650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835431} normal block at 0x0000028EA9609D50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835420} normal block at 0x0000028EA9609180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x0000028EA9609110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835378} normal block at 0x0000028EAB21B120, 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) : {3835365} normal block at 0x0000028EA95DDF80, 8 bytes long.
 Data: <  [&#169;&#142;   > 00 00 5B A9 8E 02 00 00 
{3833975} normal block at 0x0000028EA95DD7B0, 8 bytes long.
 Data: < &#221;\&#169;&#142;   > 10 DD 5C A9 8E 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000028EA95D0B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000028EA95D24D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000028EA95E5AD0, 16 bytes long.
 Data: < m^&#169;&#142;           > 18 6D 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000028EA95E6340, 16 bytes long.
 Data: <&#240;l^&#169;&#142;           > F0 6C 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000028EA95DFF70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000028EA95E5FD0, 16 bytes long.
 Data: <&#200;l^&#169;&#142;           > C8 6C 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000028EA95E6980, 16 bytes long.
 Data: <&#160;l^&#169;&#142;           > A0 6C 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028EA95E6930, 16 bytes long.
 Data: <xl^&#169;&#142;           > 78 6C 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028EA95E68E0, 16 bytes long.
 Data: <Pl^&#169;&#142;           > 50 6C 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028EA95E1500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000028EA95E67F0, 16 bytes long.
 Data: <8-]&#169;&#142;           > 38 2D 5D A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028EA95DFFD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000028EA95E5E40, 16 bytes long.
 Data: < -]&#169;&#142;           > 10 2D 5D A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028EA95E6890, 16 bytes long.
 Data: <&#232;,]&#169;&#142;           > E8 2C 5D A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028EA95E67A0, 16 bytes long.
 Data: <&#192;,]&#169;&#142;           > C0 2C 5D A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028EA95E6700, 16 bytes long.
 Data: < ,]&#169;&#142;           > 98 2C 5D A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028EA95E64D0, 16 bytes long.
 Data: <p,]&#169;&#142;           > 70 2C 5D A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028EA95E6520, 16 bytes long.
 Data: <H,]&#169;&#142;           > 48 2C 5D A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028EA95DFDF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000028EA95E6480, 16 bytes long.
 Data: < ,]&#169;&#142;           > 20 2C 5D A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028EA95D2C20, 320 bytes long.
 Data: < d^&#169;&#142;   &#240;&#253;]&#169;&#142;   > 80 64 5E A9 8E 02 00 00 F0 FD 5D A9 8E 02 00 00 
{283} normal block at 0x0000028EA95E6070, 16 bytes long.
 Data: <0l^&#169;&#142;           > 30 6C 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028EA95E60C0, 16 bytes long.
 Data: < l^&#169;&#142;           > 08 6C 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028EA95DF970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000028EA95E62A0, 16 bytes long.
 Data: <&#224;k^&#169;&#142;           > E0 6B 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028EA95DFF10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000028EA95E6610, 16 bytes long.
 Data: <(k^&#169;&#142;           > 28 6B 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028EA95E6200, 16 bytes long.
 Data: < k^&#169;&#142;           > 00 6B 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028EA95E5B70, 16 bytes long.
 Data: <&#216;j^&#169;&#142;           > D8 6A 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028EA95E5A80, 16 bytes long.
 Data: <&#176;j^&#169;&#142;           > B0 6A 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028EA95E5B20, 16 bytes long.
 Data: < j^&#169;&#142;           > 88 6A 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028EA95E5D00, 16 bytes long.
 Data: <`j^&#169;&#142;           > 60 6A 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028EA95E5F30, 16 bytes long.
 Data: <P ^&#169;&#142;           > 50 16 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028EA95E1650, 40 bytes long.
 Data: <0_^&#169;&#142;    &#177;!&#171;&#142;   > 30 5F 5E A9 8E 02 00 00 20 B1 21 AB 8E 02 00 00 
{269} normal block at 0x0000028EA95E5CB0, 16 bytes long.
 Data: <@j^&#169;&#142;           > 40 6A 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028EA95E6840, 16 bytes long.
 Data: < j^&#169;&#142;           > 18 6A 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028EA95E0390, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000028EA95E66B0, 16 bytes long.
 Data: <&#240;i^&#169;&#142;           > F0 69 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028EA95E69F0, 992 bytes long.
 Data: <&#176;f^&#169;&#142;     ^&#169;&#142;   > B0 66 5E A9 8E 02 00 00 90 03 5E A9 8E 02 00 00 
{101} normal block at 0x0000028EA95DFEB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000028EA95DDE40, 16 bytes long.
 Data: <&#192; ^&#169;&#142;           > C0 16 5E A9 8E 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000028EA95E16C0, 40 bytes long.
 Data: <@&#222;]&#169;&#142;   &#176;&#254;]&#169;&#142;   > 40 DE 5D A9 8E 02 00 00 B0 FE 5D A9 8E 02 00 00 
{78} normal block at 0x0000028EA95DE160, 16 bytes long.
 Data: < &#234;&#217;&#213;&#247;           > 80 EA D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000028EA95DE2A0, 16 bytes long.
 Data: <@&#233;&#217;&#213;&#247;           > 40 E9 D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000028EA95DE0C0, 16 bytes long.
 Data: <&#248;W&#214;&#213;&#247;           > F8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000028EA95DE1B0, 16 bytes long.
 Data: <&#216;W&#214;&#213;&#247;           > D8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000028EA95DE020, 16 bytes long.
 Data: <P &#214;&#213;&#247;           > 50 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000028EA95DDBC0, 16 bytes long.
 Data: <0 &#214;&#213;&#247;           > 30 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000028EA95DDFD0, 16 bytes long.
 Data: <&#224; &#214;&#213;&#247;           > E0 02 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028EA95DDB70, 16 bytes long.
 Data: <  &#214;&#213;&#247;           > 10 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028EA95DD490, 16 bytes long.
 Data: <p &#214;&#213;&#247;           > 70 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028EA95DD850, 16 bytes long.
 Data: < &#192;&#212;&#213;&#247;           > 18 C0 D4 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra