Task 38607526

Name PTP1B_A14_A04_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND5618_2
Workunit 31555772
Created 14 Apr 2026, 11:21:19 UTC
Sent 14 Apr 2026, 11:21:24 UTC
Report deadline 19 Apr 2026, 11:21:24 UTC
Received 14 Apr 2026, 15:39:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617833
Run time 3 hours 54 min 26 sec
CPU time 3 hours 53 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,710.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 607.39 MB
Peak swap size 6.73 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:45:56 (25796): wrapper (7.9.26016): starting
13:45:56 (25796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A04_0.pdb
QB_A14_A04_0.xml
QB_A14_A04.inpcrd
QB_A14_A04_input.yaml
QB_A14_A04.pdb
QB_A14_A04.prmtop
QB_A14_A04_sys.xml
run.bat
run.sh
13:45:57 (25796): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:45:57 (25796): 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 'F:\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 'F:\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
17:39:32 (25796): C:/Windows/system32/cmd.exe exited; CPU time 14034.796875
17:39:32 (25796): 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: 307610913 bytes.
Dumping objects ->
{3835275} normal block at 0x000002A01AC38A30, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000002A01AC390C0, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000002A01AC39050, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000002A01AC391A0, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000002A01AC38FE0, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000002A01AC34810, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835187} normal block at 0x000002A01AC364C0, 8 bytes long.
 Data: <  &#189; &#160;   > 00 00 BD 1A A0 02 00 00 
{3833961} normal block at 0x000002A01AC36150, 8 bytes long.
 Data: < &#215;&#149; &#160;   > 80 D7 95 1C A0 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002A01AC17420, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A01AC33100, 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 0x000002A01AC3A580, 16 bytes long.
 Data: <x&#248;&#194; &#160;           > 78 F8 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A01AC39C20, 16 bytes long.
 Data: <P&#248;&#194; &#160;           > 50 F8 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A01AC38210, 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 0x000002A01AC39D60, 16 bytes long.
 Data: <(&#248;&#194; &#160;           > 28 F8 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A01AC3A3A0, 16 bytes long.
 Data: < &#248;&#194; &#160;           > 00 F8 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A01AC3A490, 16 bytes long.
 Data: <&#216;&#247;&#194; &#160;           > D8 F7 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A01AC399A0, 16 bytes long.
 Data: <&#176;&#247;&#194; &#160;           > B0 F7 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A01AC38DB0, 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 0x000002A01AC39FE0, 16 bytes long.
 Data: <8q&#193; &#160;           > 38 71 C1 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A01AC37EB0, 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 0x000002A01AC39860, 16 bytes long.
 Data: < q&#193; &#160;           > 10 71 C1 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A01AC3A260, 16 bytes long.
 Data: <&#232;p&#193; &#160;           > E8 70 C1 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A01AC3A440, 16 bytes long.
 Data: <&#192;p&#193; &#160;           > C0 70 C1 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A01AC3A530, 16 bytes long.
 Data: < p&#193; &#160;           > 98 70 C1 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A01AC39D10, 16 bytes long.
 Data: <pp&#193; &#160;           > 70 70 C1 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A01AC3A120, 16 bytes long.
 Data: <Hp&#193; &#160;           > 48 70 C1 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A01AC37BB0, 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 0x000002A01AC3A4E0, 16 bytes long.
 Data: < p&#193; &#160;           > 20 70 C1 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A01AC17020, 320 bytes long.
 Data: <&#224;&#164;&#195; &#160;   &#176;{&#195; &#160;   > E0 A4 C3 1A A0 02 00 00 B0 7B C3 1A A0 02 00 00 
{276} normal block at 0x000002A01AC39DB0, 16 bytes long.
 Data: < &#247;&#194; &#160;           > 90 F7 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A01AC3A2B0, 16 bytes long.
 Data: <h&#247;&#194; &#160;           > 68 F7 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A01AC37D90, 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 0x000002A01AC39900, 16 bytes long.
 Data: <@&#247;&#194; &#160;           > 40 F7 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A01AC37A30, 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 0x000002A01AC3A670, 16 bytes long.
 Data: < &#246;&#194; &#160;           > 88 F6 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A01AC3A210, 16 bytes long.
 Data: <`&#246;&#194; &#160;           > 60 F6 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A01AC15DC0, 16 bytes long.
 Data: <8&#246;&#194; &#160;           > 38 F6 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A01AC357A0, 16 bytes long.
 Data: < &#246;&#194; &#160;           > 10 F6 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A01AC36470, 16 bytes long.
 Data: <&#232;&#245;&#194; &#160;           > E8 F5 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A01AC363D0, 16 bytes long.
 Data: <&#192;&#245;&#194; &#160;           > C0 F5 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A01AC35ED0, 16 bytes long.
 Data: < &#139;&#195; &#160;           > 80 8B C3 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A01AC38B80, 40 bytes long.
 Data: <&#208;^&#195; &#160;    H&#195; &#160;   > D0 5E C3 1A A0 02 00 00 10 48 C3 1A A0 02 00 00 
{262} normal block at 0x000002A01AC35CF0, 16 bytes long.
 Data: <&#160;&#245;&#194; &#160;           > A0 F5 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A01AC36380, 16 bytes long.
 Data: <x&#245;&#194; &#160;           > 78 F5 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A01AC37970, 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 0x000002A01AC36240, 16 bytes long.
 Data: <P&#245;&#194; &#160;           > 50 F5 C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A01AC2F550, 992 bytes long.
 Data: <@b&#195; &#160;   py&#195; &#160;   > 40 62 C3 1A A0 02 00 00 70 79 C3 1A A0 02 00 00 
{94} normal block at 0x000002A01AC128D0, 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 0x000002A01AC36060, 16 bytes long.
 Data: <&#208; &#194; &#160;           > D0 1B C2 1A A0 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002A01AC21BD0, 40 bytes long.
 Data: <``&#195; &#160;   &#208;(&#193; &#160;   > 60 60 C3 1A A0 02 00 00 D0 28 C1 1A A0 02 00 00 
{71} normal block at 0x000002A01AC36010, 16 bytes long.
 Data: < &#234; &#202;&#246;           > 80 EA 1E CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A01AC35E30, 16 bytes long.
 Data: <@&#233; &#202;&#246;           > 40 E9 1E CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A01AC35FC0, 16 bytes long.
 Data: <&#248;W &#202;&#246;           > F8 57 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A01AC366A0, 16 bytes long.
 Data: <&#216;W &#202;&#246;           > D8 57 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A01AC35890, 16 bytes long.
 Data: <P  &#202;&#246;           > 50 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A01AC35D90, 16 bytes long.
 Data: <0  &#202;&#246;           > 30 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A01AC35F20, 16 bytes long.
 Data: <&#224;  &#202;&#246;           > E0 02 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A01AC36650, 16 bytes long.
 Data: <   &#202;&#246;           > 10 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A01AC365B0, 16 bytes long.
 Data: <p  &#202;&#246;           > 70 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A01AC36290, 16 bytes long.
 Data: < &#192; &#202;&#246;           > 18 C0 19 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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