Task 38600510

Name PTP1B_A21_A19_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND7679_0
Workunit 31555219
Created 9 Apr 2026, 4:10:56 UTC
Sent 9 Apr 2026, 4:11:17 UTC
Report deadline 14 Apr 2026, 4:11:17 UTC
Received 9 Apr 2026, 8:48:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 4 hours 22 min 29 sec
CPU time 4 hours 22 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 615.51 MB
Peak swap size 9.73 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:13:44 (6644): wrapper (7.9.26016): starting
06:13:44 (6644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A19_0.pdb
QB_A21_A19_0.xml
QB_A21_A19.inpcrd
QB_A21_A19_input.yaml
QB_A21_A19.pdb
QB_A21_A19.prmtop
QB_A21_A19_sys.xml
run.bat
run.sh
06:13:52 (6644): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:13:52 (6644): 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
10:47:37 (6644): C:/Windows/system32/cmd.exe exited; CPU time 15749.312500
10:47:37 (6644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 180272917 bytes.
Dumping objects ->
{3835246} normal block at 0x00000258ECE95D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000258ECE95CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x00000258ECE961E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x00000258ECE96090, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x00000258ECE95C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x00000258EEBD9D40, 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) : {3835158} normal block at 0x00000258ECE8D2F0, 8 bytes long.
 Data: <  8&#237;X   > 00 00 38 ED 58 02 00 00 
{3833963} normal block at 0x00000258ECE8D930, 8 bytes long.
 Data: < &#214;&#231;&#236;X   > 90 D6 E7 EC 58 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000258ECE80E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000258ECE81D20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000258ECE94D10, 16 bytes long.
 Data: <&#200;e&#233;&#236;X           > C8 65 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000258ECE94C20, 16 bytes long.
 Data: <&#160;e&#233;&#236;X           > A0 65 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000258ECE911B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000258ECE949F0, 16 bytes long.
 Data: <xe&#233;&#236;X           > 78 65 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000258ECE954E0, 16 bytes long.
 Data: <Pe&#233;&#236;X           > 50 65 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000258ECE94BD0, 16 bytes long.
 Data: <(e&#233;&#236;X           > 28 65 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000258ECE953F0, 16 bytes long.
 Data: < e&#233;&#236;X           > 00 65 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000258ECE95AE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000258ECE94860, 16 bytes long.
 Data: <&#200; &#232;&#236;X           > C8 06 E8 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000258ECE908B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000258ECE95350, 16 bytes long.
 Data: <&#160; &#232;&#236;X           > A0 06 E8 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000258ECE94950, 16 bytes long.
 Data: <x &#232;&#236;X           > 78 06 E8 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000258ECE94810, 16 bytes long.
 Data: <P &#232;&#236;X           > 50 06 E8 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000258ECE94B80, 16 bytes long.
 Data: <( &#232;&#236;X           > 28 06 E8 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000258ECE949A0, 16 bytes long.
 Data: <  &#232;&#236;X           > 00 06 E8 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000258ECE94900, 16 bytes long.
 Data: <&#216; &#232;&#236;X           > D8 05 E8 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000258ECE90A30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000258ECE952B0, 16 bytes long.
 Data: <&#176; &#232;&#236;X           > B0 05 E8 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000258ECE805B0, 320 bytes long.
 Data: <&#176;R&#233;&#236;X   0 &#233;&#236;X   > B0 52 E9 EC 58 02 00 00 30 0A E9 EC 58 02 00 00 
{277} normal block at 0x00000258ECE95300, 16 bytes long.
 Data: <&#224;d&#233;&#236;X           > E0 64 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000258ECE95170, 16 bytes long.
 Data: <&#184;d&#233;&#236;X           > B8 64 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000258ECE907F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000258ECE94B30, 16 bytes long.
 Data: < d&#233;&#236;X           > 90 64 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000258ECE90970, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000258ECE947C0, 16 bytes long.
 Data: <&#216;c&#233;&#236;X           > D8 63 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000258ECE953A0, 16 bytes long.
 Data: <&#176;c&#233;&#236;X           > B0 63 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000258ECE94770, 16 bytes long.
 Data: < c&#233;&#236;X           > 88 63 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000258ECE95120, 16 bytes long.
 Data: <`c&#233;&#236;X           > 60 63 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000258ECE951C0, 16 bytes long.
 Data: <8c&#233;&#236;X           > 38 63 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000258ECE94CC0, 16 bytes long.
 Data: < c&#233;&#236;X           > 10 63 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000258ECE94720, 16 bytes long.
 Data: <&#240;]&#233;&#236;X           > F0 5D E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000258ECE95DF0, 40 bytes long.
 Data: < G&#233;&#236;X   @ &#189;&#238;X   > 20 47 E9 EC 58 02 00 00 40 9D BD EE 58 02 00 00 
{263} normal block at 0x00000258ECE94C70, 16 bytes long.
 Data: <&#240;b&#233;&#236;X           > F0 62 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000258ECE95530, 16 bytes long.
 Data: <&#200;b&#233;&#236;X           > C8 62 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000258ECE91450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000258ECE950D0, 16 bytes long.
 Data: <&#160;b&#233;&#236;X           > A0 62 E9 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000258ECE962A0, 992 bytes long.
 Data: <&#208;P&#233;&#236;X   P &#233;&#236;X   > D0 50 E9 EC 58 02 00 00 50 14 E9 EC 58 02 00 00 
{95} normal block at 0x00000258ECE90F70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000258ECE8D0C0, 16 bytes long.
 Data: <&#176;&#226;&#231;&#236;X           > B0 E2 E7 EC 58 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000258ECE7E2B0, 40 bytes long.
 Data: <&#192;&#208;&#232;&#236;X   p &#233;&#236;X   > C0 D0 E8 EC 58 02 00 00 70 0F E9 EC 58 02 00 00 
{72} normal block at 0x00000258ECE8D660, 16 bytes long.
 Data: < &#234;&#204; &#246;           > 80 EA CC 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000258ECE8D340, 16 bytes long.
 Data: <@&#233;&#204; &#246;           > 40 E9 CC 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000258ECE8D1B0, 16 bytes long.
 Data: <&#248;W&#201; &#246;           > F8 57 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000258ECE8DB60, 16 bytes long.
 Data: <&#216;W&#201; &#246;           > D8 57 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000258ECE8D610, 16 bytes long.
 Data: <P &#201; &#246;           > 50 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000258ECE8D8E0, 16 bytes long.
 Data: <0 &#201; &#246;           > 30 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000258ECE8D5C0, 16 bytes long.
 Data: <&#224; &#201; &#246;           > E0 02 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000258ECE8D6B0, 16 bytes long.
 Data: <  &#201; &#246;           > 10 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000258ECE8D070, 16 bytes long.
 Data: <p &#201; &#246;           > 70 04 C9 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000258ECE8DBB0, 16 bytes long.
 Data: < &#192;&#199; &#246;           > 18 C0 C7 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra