Task 38601200

Name PTP1B_A08_A02_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND3117_1
Workunit 31555807
Created 9 Apr 2026, 11:27:21 UTC
Sent 9 Apr 2026, 11:27:26 UTC
Report deadline 14 Apr 2026, 11:27:26 UTC
Received 9 Apr 2026, 21:37:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 5 hours 39 min 22 sec
CPU time 5 hours 4 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 568.52 MB
Peak swap size 12.77 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:50:34 (19340): wrapper (7.9.26016): starting
10:50:34 (19340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
10:50:35 (19340): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:50:35 (19340): 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
16:29:14 (19340): C:/Windows/system32/cmd.exe exited; CPU time 18267.265625
16:29:14 (19340): 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: 247228631 bytes.
Dumping objects ->
{3835570} normal block at 0x00000179E8EA5680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x00000179E8EA5300, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x00000179E8EA5290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x00000179E8EA5140, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x00000179E8EA51B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x00000179EAC38E80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x00000179E8E8B840, 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) : {3835481} normal block at 0x00000179E8E9CC50, 8 bytes long.
 Data: <  &#174;&#234;y   > 00 00 AE EA 79 01 00 00 
{3834705} normal block at 0x00000179E8E8B970, 235 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 0x00000179E8E9CFC0, 8 bytes long.
 Data: < 2&#234;&#232;y   > 80 32 EA E8 79 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000179E8E91D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000179E8E8F110, 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 0x00000179E8EA42E0, 16 bytes long.
 Data: <8N&#234;&#232;y           > 38 4E EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000179E8EA3CF0, 16 bytes long.
 Data: < N&#234;&#232;y           > 10 4E EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000179E8EA09C0, 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 0x00000179E8EA3E80, 16 bytes long.
 Data: <&#232;M&#234;&#232;y           > E8 4D EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000179E8EA4290, 16 bytes long.
 Data: <&#192;M&#234;&#232;y           > C0 4D EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000179E8EA4060, 16 bytes long.
 Data: < M&#234;&#232;y           > 98 4D EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000179E8EA3CA0, 16 bytes long.
 Data: <pM&#234;&#232;y           > 70 4D EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000179E8EA4FF0, 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 0x00000179E8EA4510, 16 bytes long.
 Data: <H &#233;&#232;y           > 48 0B E9 E8 79 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000179E8EA0480, 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 0x00000179E8EA4470, 16 bytes long.
 Data: <  &#233;&#232;y           > 20 0B E9 E8 79 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000179E8EA4560, 16 bytes long.
 Data: <&#248; &#233;&#232;y           > F8 0A E9 E8 79 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000179E8EA3C00, 16 bytes long.
 Data: <&#208; &#233;&#232;y           > D0 0A E9 E8 79 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000179E8EA3BB0, 16 bytes long.
 Data: <&#168; &#233;&#232;y           > A8 0A E9 E8 79 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000179E8EA4010, 16 bytes long.
 Data: <  &#233;&#232;y           > 80 0A E9 E8 79 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000179E8EA4600, 16 bytes long.
 Data: <X &#233;&#232;y           > 58 0A E9 E8 79 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000179E8EA0A80, 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 0x00000179E8EA44C0, 16 bytes long.
 Data: <0 &#233;&#232;y           > 30 0A E9 E8 79 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000179E8E90A30, 320 bytes long.
 Data: <&#192;D&#234;&#232;y     &#234;&#232;y   > C0 44 EA E8 79 01 00 00 80 0A EA E8 79 01 00 00 
{274} normal block at 0x00000179E8EA3A20, 16 bytes long.
 Data: <PM&#234;&#232;y           > 50 4D EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000179E8EA3F70, 16 bytes long.
 Data: <(M&#234;&#232;y           > 28 4D EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000179E8EA0F60, 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 0x00000179E8EA3750, 16 bytes long.
 Data: < M&#234;&#232;y           > 00 4D EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000179E8EA0600, 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 0x00000179E8EA4650, 16 bytes long.
 Data: <HL&#234;&#232;y           > 48 4C EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000179E8EA3A70, 16 bytes long.
 Data: < L&#234;&#232;y           > 20 4C EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000179E8EA37A0, 16 bytes long.
 Data: <&#248;K&#234;&#232;y           > F8 4B EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000179E8EA38E0, 16 bytes long.
 Data: <&#208;K&#234;&#232;y           > D0 4B EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000179E8EA41A0, 16 bytes long.
 Data: <&#168;K&#234;&#232;y           > A8 4B EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000179E8EA3F20, 16 bytes long.
 Data: < K&#234;&#232;y           > 80 4B EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000179E8EA3840, 16 bytes long.
 Data: < &#252;&#232;&#232;y           > 90 FC E8 E8 79 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000179E8E8FC90, 40 bytes long.
 Data: <@8&#234;&#232;y    &#142;&#195;&#234;y   > 40 38 EA E8 79 01 00 00 80 8E C3 EA 79 01 00 00 
{260} normal block at 0x00000179E8EA3AC0, 16 bytes long.
 Data: <`K&#234;&#232;y           > 60 4B EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000179E8EA39D0, 16 bytes long.
 Data: <8K&#234;&#232;y           > 38 4B EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000179E8EA0C60, 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 0x00000179E8EA3FC0, 16 bytes long.
 Data: < K&#234;&#232;y           > 10 4B EA E8 79 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000179E8EA4B10, 992 bytes long.
 Data: <&#192;?&#234;&#232;y   ` &#234;&#232;y   > C0 3F EA E8 79 01 00 00 60 0C EA E8 79 01 00 00 
{92} normal block at 0x00000179E8EA0C00, 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 0x00000179E8E9D470, 16 bytes long.
 Data: <&#192;&#196;&#232;&#232;y           > C0 C4 E8 E8 79 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000179E8E8C4C0, 40 bytes long.
 Data: <p&#212;&#233;&#232;y     &#234;&#232;y   > 70 D4 E9 E8 79 01 00 00 00 0C EA E8 79 01 00 00 
{69} normal block at 0x00000179E8E9CF70, 16 bytes long.
 Data: < &#234;J&#191;&#246;           > 80 EA 4A BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000179E8E9D3D0, 16 bytes long.
 Data: <@&#233;J&#191;&#246;           > 40 E9 4A BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000179E8E9CB60, 16 bytes long.
 Data: <&#248;WG&#191;&#246;           > F8 57 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000179E8E9CD40, 16 bytes long.
 Data: <&#216;WG&#191;&#246;           > D8 57 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000179E8E9D380, 16 bytes long.
 Data: <P G&#191;&#246;           > 50 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000179E8E9D4C0, 16 bytes long.
 Data: <0 G&#191;&#246;           > 30 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000179E8E9D560, 16 bytes long.
 Data: <&#224; G&#191;&#246;           > E0 02 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000179E8E9D6F0, 16 bytes long.
 Data: <  G&#191;&#246;           > 10 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000179E8E9CF20, 16 bytes long.
 Data: <p G&#191;&#246;           > 70 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000179E8E9D330, 16 bytes long.
 Data: < &#192;E&#191;&#246;           > 18 C0 45 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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