Task 38605034

Name PTP1B_A04_A05_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND0723_4
Workunit 31553473
Created 13 Apr 2026, 11:06:19 UTC
Sent 13 Apr 2026, 11:06:24 UTC
Report deadline 18 Apr 2026, 11:06:24 UTC
Received 13 Apr 2026, 22:20:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 6 hours 23 min 31 sec
CPU time 5 hours 46 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 599.37 MB
Peak swap size 12.83 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:45:25 (14500): wrapper (7.9.26016): starting
10:45:25 (14500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
10:45:26 (14500): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:45:26 (14500): 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
17:08:18 (14500): C:/Windows/system32/cmd.exe exited; CPU time 20814.578125
17:08:18 (14500): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 282442503 bytes.
Dumping objects ->
{3835566} normal block at 0x0000024105C337A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000024105C33960, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000024105C33730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000024105C33C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000024105C336C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000024107966EC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x00000241078EF1C0, 235 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) : {3835477} normal block at 0x0000024105C2D560, 8 bytes long.
 Data: <  &#191; A   > 00 00 BF 05 41 02 00 00 
{3834701} normal block at 0x0000024105C1E270, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000024105C2D510, 8 bytes long.
 Data: < >&#195; A   > 80 3E C3 05 41 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000024105C21CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024105C1ED40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000024105C34A50, 16 bytes long.
 Data: <&#168;Z&#195; A           > A8 5A C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024105C34EB0, 16 bytes long.
 Data: < Z&#195; A           > 80 5A C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024105C30320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000024105C34BE0, 16 bytes long.
 Data: <XZ&#195; A           > 58 5A C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024105C34500, 16 bytes long.
 Data: <0Z&#195; A           > 30 5A C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024105C349B0, 16 bytes long.
 Data: < Z&#195; A           > 08 5A C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024105C34410, 16 bytes long.
 Data: <&#224;Y&#195; A           > E0 59 C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024105C20E10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000024105C343C0, 16 bytes long.
 Data: < 	&#194; A           > 98 09 C2 05 41 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024105C308C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000024105C34780, 16 bytes long.
 Data: <p	&#194; A           > 70 09 C2 05 41 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024105C35310, 16 bytes long.
 Data: <H	&#194; A           > 48 09 C2 05 41 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024105C34870, 16 bytes long.
 Data: < 	&#194; A           > 20 09 C2 05 41 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024105C351D0, 16 bytes long.
 Data: <&#248; &#194; A           > F8 08 C2 05 41 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024105C34B90, 16 bytes long.
 Data: <&#208; &#194; A           > D0 08 C2 05 41 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024105C344B0, 16 bytes long.
 Data: <&#168; &#194; A           > A8 08 C2 05 41 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024105C30980, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000024105C34960, 16 bytes long.
 Data: <  &#194; A           > 80 08 C2 05 41 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024105C20880, 320 bytes long.
 Data: <`I&#195; A    	&#195; A   > 60 49 C3 05 41 02 00 00 80 09 C3 05 41 02 00 00 
{272} normal block at 0x0000024105C34DC0, 16 bytes long.
 Data: <&#192;Y&#195; A           > C0 59 C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024105C34E60, 16 bytes long.
 Data: < Y&#195; A           > 98 59 C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024105C30140, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000024105C35130, 16 bytes long.
 Data: <pY&#195; A           > 70 59 C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024105C303E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000024105C352C0, 16 bytes long.
 Data: <&#184;X&#195; A           > B8 58 C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024105C34460, 16 bytes long.
 Data: < X&#195; A           > 90 58 C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024105C35270, 16 bytes long.
 Data: <hX&#195; A           > 68 58 C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024105C34FF0, 16 bytes long.
 Data: <@X&#195; A           > 40 58 C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024105C34910, 16 bytes long.
 Data: < X&#195; A           > 18 58 C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024105C35220, 16 bytes long.
 Data: <&#240;W&#195; A           > F0 57 C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024105C348C0, 16 bytes long.
 Data: <  &#194; A           > 80 0E C2 05 41 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024105C20E80, 40 bytes long.
 Data: <&#192;H&#195; A   &#192;n&#150; A   > C0 48 C3 05 41 02 00 00 C0 6E 96 07 41 02 00 00 
{258} normal block at 0x0000024105C345F0, 16 bytes long.
 Data: <&#208;W&#195; A           > D0 57 C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024105C34C30, 16 bytes long.
 Data: <&#168;W&#195; A           > A8 57 C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024105C30AA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000024105C34D20, 16 bytes long.
 Data: < W&#195; A           > 80 57 C3 05 41 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000024105C35780, 992 bytes long.
 Data: < M&#195; A   &#160; &#195; A   > 20 4D C3 05 41 02 00 00 A0 0A C3 05 41 02 00 00 
{90} normal block at 0x0000024105C309E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000024105C2D740, 16 bytes long.
 Data: < &#208;&#193; A           > 10 D0 C1 05 41 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000024105C1D010, 40 bytes long.
 Data: <@&#215;&#194; A   &#224;	&#195; A   > 40 D7 C2 05 41 02 00 00 E0 09 C3 05 41 02 00 00 
{67} normal block at 0x0000024105C2D420, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024105C2D4C0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024105C2D9C0, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024105C2D2E0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024105C2CF20, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024105C2D010, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024105C2D650, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024105C2D7E0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024105C2CED0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024105C2D380, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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