Task 38601096

Name PTP1B_A18_A05_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND6011_0
Workunit 31555724
Created 9 Apr 2026, 10:22:15 UTC
Sent 9 Apr 2026, 10:22:23 UTC
Report deadline 14 Apr 2026, 10:22:23 UTC
Received 9 Apr 2026, 17:02:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 8 min 42 sec
CPU time 2 hours 48 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 617.57 MB
Peak swap size 12.93 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:53:28 (46432): wrapper (7.9.26016): starting
09:53:28 (46432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A05_0.pdb
QB_A18_A05_0.xml
QB_A18_A05.inpcrd
QB_A18_A05_input.yaml
QB_A18_A05.pdb
QB_A18_A05.prmtop
QB_A18_A05_sys.xml
run.bat
run.sh
09:53:29 (46432): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:53:29 (46432): 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\32\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\32\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
13:01:18 (46432): C:/Windows/system32/cmd.exe exited; CPU time 10099.609375
13:01:18 (46432): 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: 257570633 bytes.
Dumping objects ->
{3835270} normal block at 0x000001DB5B29C570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001DB595B4980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001DB595B4670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x000001DB595B4AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001DB595B4750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x000001DB5B2EA020, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001DB5961A350, 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) : {3835181} normal block at 0x000001DB595AD630, 8 bytes long.
 Data: <  VY&#219;   > 00 00 56 59 DB 01 00 00 
{3834563} normal block at 0x000001DB5961A5C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001DB595AD4A0, 8 bytes long.
 Data: <`&#163;/[&#219;   > 60 A3 2F 5B DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DB595A0890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DB595A2580, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001DB595B5620, 16 bytes long.
 Data: <&#248;d[Y&#219;           > F8 64 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DB595B5DF0, 16 bytes long.
 Data: <&#208;d[Y&#219;           > D0 64 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DB595B10A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001DB595B5E90, 16 bytes long.
 Data: <&#168;d[Y&#219;           > A8 64 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DB595B55D0, 16 bytes long.
 Data: < d[Y&#219;           > 80 64 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DB595B5580, 16 bytes long.
 Data: <Xd[Y&#219;           > 58 64 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DB595B57B0, 16 bytes long.
 Data: <0d[Y&#219;           > 30 64 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DB595B47C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001DB595B6160, 16 bytes long.
 Data: <8 ZY&#219;           > 38 16 5A 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DB595B1580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001DB595B5530, 16 bytes long.
 Data: <  ZY&#219;           > 10 16 5A 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DB595B5F80, 16 bytes long.
 Data: <&#232; ZY&#219;           > E8 15 5A 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DB595B5B70, 16 bytes long.
 Data: <&#192; ZY&#219;           > C0 15 5A 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DB595B5CB0, 16 bytes long.
 Data: <  ZY&#219;           > 98 15 5A 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DB595B54E0, 16 bytes long.
 Data: <p ZY&#219;           > 70 15 5A 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DB595B5850, 16 bytes long.
 Data: <H ZY&#219;           > 48 15 5A 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DB595B1340, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001DB595B5F30, 16 bytes long.
 Data: <  ZY&#219;           > 20 15 5A 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DB595A1520, 320 bytes long.
 Data: <0_[Y&#219;   @ [Y&#219;   > 30 5F 5B 59 DB 01 00 00 40 13 5B 59 DB 01 00 00 
{274} normal block at 0x000001DB595B5E40, 16 bytes long.
 Data: < d[Y&#219;           > 10 64 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DB595B5C60, 16 bytes long.
 Data: <&#232;c[Y&#219;           > E8 63 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DB595B12E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001DB595B5490, 16 bytes long.
 Data: <&#192;c[Y&#219;           > C0 63 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DB595B14C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001DB595B5440, 16 bytes long.
 Data: < c[Y&#219;           > 08 63 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DB595B5EE0, 16 bytes long.
 Data: <&#224;b[Y&#219;           > E0 62 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DB595B5210, 16 bytes long.
 Data: <&#184;b[Y&#219;           > B8 62 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DB595B60C0, 16 bytes long.
 Data: < b[Y&#219;           > 90 62 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DB595B5940, 16 bytes long.
 Data: <hb[Y&#219;           > 68 62 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DB595B6020, 16 bytes long.
 Data: <@b[Y&#219;           > 40 62 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DB595B5BC0, 16 bytes long.
 Data: <&#160;H[Y&#219;           > A0 48 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DB595B48A0, 40 bytes long.
 Data: <&#192;[[Y&#219;    &#160;.[&#219;   > C0 5B 5B 59 DB 01 00 00 20 A0 2E 5B DB 01 00 00 
{260} normal block at 0x000001DB595B6070, 16 bytes long.
 Data: < b[Y&#219;           > 20 62 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DB595B53F0, 16 bytes long.
 Data: <&#248;a[Y&#219;           > F8 61 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DB595B11C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001DB595B5300, 16 bytes long.
 Data: <&#208;a[Y&#219;           > D0 61 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DB595B61D0, 992 bytes long.
 Data: < S[Y&#219;   &#192; [Y&#219;   > 00 53 5B 59 DB 01 00 00 C0 11 5B 59 DB 01 00 00 
{92} normal block at 0x000001DB595B0AA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001DB595AD0E0, 16 bytes long.
 Data: <  [Y&#219;           > 10 06 5B 59 DB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DB595B0610, 40 bytes long.
 Data: <&#224;&#208;ZY&#219;   &#160; [Y&#219;   > E0 D0 5A 59 DB 01 00 00 A0 0A 5B 59 DB 01 00 00 
{69} normal block at 0x000001DB595AD540, 16 bytes long.
 Data: < &#234;B>&#246;           > 80 EA 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DB595AD4F0, 16 bytes long.
 Data: <@&#233;B>&#246;           > 40 E9 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DB595AD310, 16 bytes long.
 Data: <&#248;W?>&#246;           > F8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DB595ACEB0, 16 bytes long.
 Data: <&#216;W?>&#246;           > D8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DB595AD2C0, 16 bytes long.
 Data: <P ?>&#246;           > 50 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DB595AD9A0, 16 bytes long.
 Data: <0 ?>&#246;           > 30 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DB595ADE00, 16 bytes long.
 Data: <&#224; ?>&#246;           > E0 02 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DB595AD400, 16 bytes long.
 Data: <  ?>&#246;           > 10 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DB595AD450, 16 bytes long.
 Data: <p ?>&#246;           > 70 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DB595AD270, 16 bytes long.
 Data: < &#192;=>&#246;           > 18 C0 3D 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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