Task 38621619

Name PTP1B_A18_A05_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND6656_0
Workunit 31572483
Created 20 Apr 2026, 10:29:58 UTC
Sent 20 Apr 2026, 10:30:04 UTC
Report deadline 25 Apr 2026, 10:30:04 UTC
Received 20 Apr 2026, 23:36:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 11 hours 11 min 31 sec
CPU time 11 hours 11 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 605.63 MB
Peak swap size 5.23 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:08:12 (30592): wrapper (7.9.26016): starting
14:08:12 (30592): 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
14:08:14 (30592): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:08:14 (30592): 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\8\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\8\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
01:34:51 (30592): C:/Windows/system32/cmd.exe exited; CPU time 40291.312500
01:34:51 (30592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 672132078 bytes.
Dumping objects ->
{3835279} normal block at 0x00000161425482D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x00000161425485E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000016142547D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000016142547FC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000016142548730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x00000161442055B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000001614421CFF0, 85 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) : {3835190} normal block at 0x0000016142517420, 8 bytes long.
 Data: <  &#247;Ca   > 00 00 F7 43 61 01 00 00 
{3834561} normal block at 0x000001614421CEB0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000016142517010, 8 bytes long.
 Data: <&#160;&#217;_Ba   > A0 D9 5F 42 61 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000016142523380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016142505E00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000016142524960, 16 bytes long.
 Data: <&#248;VRBa           > F8 56 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016142525090, 16 bytes long.
 Data: <&#208;VRBa           > D0 56 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001614251D140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000016142524910, 16 bytes long.
 Data: <&#168;VRBa           > A8 56 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000161425248C0, 16 bytes long.
 Data: < VRBa           > 80 56 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016142524820, 16 bytes long.
 Data: <XVRBa           > 58 56 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016142525040, 16 bytes long.
 Data: <0VRBa           > 30 56 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001614251B530, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000016142524DC0, 16 bytes long.
 Data: < ]PBa           > 98 5D 50 42 61 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001614251D500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000016142524780, 16 bytes long.
 Data: <p]PBa           > 70 5D 50 42 61 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016142524D20, 16 bytes long.
 Data: <H]PBa           > 48 5D 50 42 61 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000161425247D0, 16 bytes long.
 Data: < ]PBa           > 20 5D 50 42 61 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016142524CD0, 16 bytes long.
 Data: <&#248;\PBa           > F8 5C 50 42 61 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016142524730, 16 bytes long.
 Data: <&#208;\PBa           > D0 5C 50 42 61 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016142524460, 16 bytes long.
 Data: <&#168;\PBa           > A8 5C 50 42 61 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001614251D560, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000016142524A00, 16 bytes long.
 Data: < \PBa           > 80 5C 50 42 61 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016142505C80, 320 bytes long.
 Data: < JRBa   `&#213;QBa   > 00 4A 52 42 61 01 00 00 60 D5 51 42 61 01 00 00 
{271} normal block at 0x0000016142525310, 16 bytes long.
 Data: < VRBa           > 10 56 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016142524E60, 16 bytes long.
 Data: <&#232;URBa           > E8 55 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001614251C9C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000016142525220, 16 bytes long.
 Data: <&#192;URBa           > C0 55 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001614251D5C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000016142524640, 16 bytes long.
 Data: < URBa           > 08 55 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016142524C80, 16 bytes long.
 Data: <&#224;TRBa           > E0 54 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000161425245F0, 16 bytes long.
 Data: <&#184;TRBa           > B8 54 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016142524F00, 16 bytes long.
 Data: < TRBa           > 90 54 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016142524D70, 16 bytes long.
 Data: <hTRBa           > 68 54 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000161425251D0, 16 bytes long.
 Data: <@TRBa           > 40 54 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016142524C30, 16 bytes long.
 Data: <&#240;&#182;QBa           > F0 B6 51 42 61 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001614251B6F0, 40 bytes long.
 Data: <0LRBa   &#176;U Da   > 30 4C 52 42 61 01 00 00 B0 55 20 44 61 01 00 00 
{257} normal block at 0x0000016142524BE0, 16 bytes long.
 Data: < TRBa           > 20 54 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000161425245A0, 16 bytes long.
 Data: <&#248;SRBa           > F8 53 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001614251D440, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000016142525360, 16 bytes long.
 Data: <&#208;SRBa           > D0 53 52 42 61 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000161425253D0, 992 bytes long.
 Data: <`SRBa   @&#212;QBa   > 60 53 52 42 61 01 00 00 40 D4 51 42 61 01 00 00 
{89} normal block at 0x000001614251CAE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000161425165C0, 16 bytes long.
 Data: <&#176;&#184;QBa           > B0 B8 51 42 61 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001614251B8B0, 40 bytes long.
 Data: <&#192;eQBa   &#224;&#202;QBa   > C0 65 51 42 61 01 00 00 E0 CA 51 42 61 01 00 00 
{66} normal block at 0x0000016142517290, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000161425166B0, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000161425174C0, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016142516F70, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016142516C00, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016142516BB0, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016142517380, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016142516700, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016142516B60, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000016142517470, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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