Task 38600154

Name PTP1B_A05_A03_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND2936_0
Workunit 31554927
Created 9 Apr 2026, 0:44:01 UTC
Sent 9 Apr 2026, 0:44:11 UTC
Report deadline 14 Apr 2026, 0:44:11 UTC
Received 9 Apr 2026, 3:00:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 2 hours 16 min 5 sec
CPU time 2 hours 12 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 655.59 MB
Peak swap size 12.80 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:44:48 (22568): wrapper (7.9.26016): starting
02:44:48 (22568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A03_0.pdb
QB_A05_A03_0.xml
QB_A05_A03.inpcrd
QB_A05_A03_input.yaml
QB_A05_A03.pdb
QB_A05_A03.prmtop
QB_A05_A03_sys.xml
run.bat
run.sh
02:44:49 (22568): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:44:49 (22568): 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
05:00:24 (22568): C:/Windows/system32/cmd.exe exited; CPU time 7943.968750
05:00:24 (22568): 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: 112776015 bytes.
Dumping objects ->
{3835236} normal block at 0x000001DCFE08DA10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001DCFE08DB60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001DCFE08DAF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x000001DCFC395850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001DCFC395540, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x000001DCFE0D5330, 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) : {3835148} normal block at 0x000001DCFC38E320, 8 bytes long.
 Data: <  3&#252;&#220;   > 00 00 33 FC DC 01 00 00 
{3833961} normal block at 0x000001DCFC38D920, 8 bytes long.
 Data: <&#160;U &#254;&#220;   > A0 55 13 FE DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DCFC381070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DCFC382120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001DCFC395FB0, 16 bytes long.
 Data: <&#184;p9&#252;&#220;           > B8 70 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DCFC3965A0, 16 bytes long.
 Data: < p9&#252;&#220;           > 90 70 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DCFC38FA40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001DCFC3962D0, 16 bytes long.
 Data: <hp9&#252;&#220;           > 68 70 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DCFC3961E0, 16 bytes long.
 Data: <@p9&#252;&#220;           > 40 70 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DCFC3960F0, 16 bytes long.
 Data: < p9&#252;&#220;           > 18 70 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DCFC396460, 16 bytes long.
 Data: <&#240;o9&#252;&#220;           > F0 6F 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DCFC3955B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001DCFC395DD0, 16 bytes long.
 Data: <X&#245;7&#252;&#220;           > 58 F5 37 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DCFC390700, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001DCFC3969B0, 16 bytes long.
 Data: <0&#245;7&#252;&#220;           > 30 F5 37 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DCFC395F10, 16 bytes long.
 Data: < &#245;7&#252;&#220;           > 08 F5 37 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DCFC396D20, 16 bytes long.
 Data: <&#224;&#244;7&#252;&#220;           > E0 F4 37 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DCFC396280, 16 bytes long.
 Data: <&#184;&#244;7&#252;&#220;           > B8 F4 37 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DCFC396C80, 16 bytes long.
 Data: < &#244;7&#252;&#220;           > 90 F4 37 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DCFC396410, 16 bytes long.
 Data: <h&#244;7&#252;&#220;           > 68 F4 37 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DCFC3904C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001DCFC396190, 16 bytes long.
 Data: <@&#244;7&#252;&#220;           > 40 F4 37 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DCFC37F440, 320 bytes long.
 Data: < a9&#252;&#220;   &#192; 9&#252;&#220;   > 90 61 39 FC DC 01 00 00 C0 04 39 FC DC 01 00 00 
{276} normal block at 0x000001DCFC3966E0, 16 bytes long.
 Data: <&#208;o9&#252;&#220;           > D0 6F 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DCFC396780, 16 bytes long.
 Data: <&#168;o9&#252;&#220;           > A8 6F 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DCFC3901C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001DCFC396BE0, 16 bytes long.
 Data: < o9&#252;&#220;           > 80 6F 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DCFC390160, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001DCFC396A50, 16 bytes long.
 Data: <&#200;n9&#252;&#220;           > C8 6E 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DCFC396050, 16 bytes long.
 Data: <&#160;n9&#252;&#220;           > A0 6E 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DCFC396370, 16 bytes long.
 Data: <xn9&#252;&#220;           > 78 6E 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DCFC3965F0, 16 bytes long.
 Data: <Pn9&#252;&#220;           > 50 6E 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DCFC396CD0, 16 bytes long.
 Data: <(n9&#252;&#220;           > 28 6E 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DCFC396B90, 16 bytes long.
 Data: < n9&#252;&#220;           > 00 6E 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DCFC396AA0, 16 bytes long.
 Data: <&#160;R9&#252;&#220;           > A0 52 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DCFC3952A0, 40 bytes long.
 Data: <&#160;j9&#252;&#220;   0S &#254;&#220;   > A0 6A 39 FC DC 01 00 00 30 53 0D FE DC 01 00 00 
{262} normal block at 0x000001DCFC396C30, 16 bytes long.
 Data: <&#224;m9&#252;&#220;           > E0 6D 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DCFC396230, 16 bytes long.
 Data: <&#184;m9&#252;&#220;           > B8 6D 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DCFC390640, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001DCFC3963C0, 16 bytes long.
 Data: < m9&#252;&#220;           > 90 6D 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DCFC396D90, 992 bytes long.
 Data: <&#192;c9&#252;&#220;   @ 9&#252;&#220;   > C0 63 39 FC DC 01 00 00 40 06 39 FC DC 01 00 00 
{94} normal block at 0x000001DCFC38F8C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001DCFC38E0F0, 16 bytes long.
 Data: <0R9&#252;&#220;           > 30 52 39 FC DC 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001DCFC395230, 40 bytes long.
 Data: <&#240;&#224;8&#252;&#220;   &#192;&#248;8&#252;&#220;   > F0 E0 38 FC DC 01 00 00 C0 F8 38 FC DC 01 00 00 
{71} normal block at 0x000001DCFC38DCE0, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DCFC38DF60, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DCFC38DAB0, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DCFC38D7E0, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DCFC38DA60, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DCFC38DD80, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DCFC38D740, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DCFC38D6A0, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DCFC38DC90, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DCFC38E230, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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