Task 38601594

Name PTP1B_A10_A06_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND7290_0
Workunit 31556124
Created 9 Apr 2026, 15:20:26 UTC
Sent 9 Apr 2026, 15:20:37 UTC
Report deadline 14 Apr 2026, 15:20:37 UTC
Received 10 Apr 2026, 7:34:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 4 hours 20 min 4 sec
CPU time 4 hours 12 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 562.59 MB
Peak swap size 9.72 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:56:59 (23024): wrapper (7.9.26016): starting
04:56:59 (23024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A06_0.pdb
QB_A10_A06_0.xml
QB_A10_A06.inpcrd
QB_A10_A06_input.yaml
QB_A10_A06.pdb
QB_A10_A06.prmtop
QB_A10_A06_sys.xml
run.bat
run.sh
04:57:03 (23024): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:57:03 (23024): 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
09:32:27 (23024): C:/Windows/system32/cmd.exe exited; CPU time 15127.671875
09:32:27 (23024): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 155797587 bytes.
Dumping objects ->
{3835251} normal block at 0x0000017B324794B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000017B30710400, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000017B30710710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x0000017B30710390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000017B307109B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x0000017B32487C00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000017B324786B0, 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) : {3835161} normal block at 0x0000017B3070D740, 8 bytes long.
 Data: <  m0{   > 00 00 6D 30 7B 01 00 00 
{3834559} normal block at 0x0000017B306FE0A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000017B3070DC90, 8 bytes long.
 Data: <&#176;&#215;o0{   > B0 D7 6F 30 7B 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000017B30700BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017B30701930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000017B30715E10, 16 bytes long.
 Data: < gq0{           > 98 67 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017B30716220, 16 bytes long.
 Data: <pgq0{           > 70 67 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017B30711520, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000017B30715D20, 16 bytes long.
 Data: <Hgq0{           > 48 67 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017B30715C30, 16 bytes long.
 Data: < gq0{           > 20 67 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017B30715CD0, 16 bytes long.
 Data: <&#248;fq0{           > F8 66 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017B30716180, 16 bytes long.
 Data: <&#208;fq0{           > D0 66 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017B307106A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000017B307161D0, 16 bytes long.
 Data: < &#243;o0{           > 08 F3 6F 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017B30710F80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000017B30715A50, 16 bytes long.
 Data: <&#224;&#242;o0{           > E0 F2 6F 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017B30715AF0, 16 bytes long.
 Data: <&#184;&#242;o0{           > B8 F2 6F 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017B307159B0, 16 bytes long.
 Data: < &#242;o0{           > 90 F2 6F 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017B307155A0, 16 bytes long.
 Data: <h&#242;o0{           > 68 F2 6F 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017B30715780, 16 bytes long.
 Data: <@&#242;o0{           > 40 F2 6F 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017B30715AA0, 16 bytes long.
 Data: < &#242;o0{           > 18 F2 6F 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017B30710FE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000017B30715960, 16 bytes long.
 Data: <&#240;&#241;o0{           > F0 F1 6F 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017B306FF1F0, 320 bytes long.
 Data: <`Yq0{   &#224; q0{   > 60 59 71 30 7B 01 00 00 E0 0F 71 30 7B 01 00 00 
{273} normal block at 0x0000017B30715BE0, 16 bytes long.
 Data: <&#176;fq0{           > B0 66 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017B307154B0, 16 bytes long.
 Data: < fq0{           > 88 66 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017B30710B60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000017B30715A00, 16 bytes long.
 Data: <`fq0{           > 60 66 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017B307111C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000017B30716130, 16 bytes long.
 Data: <&#168;eq0{           > A8 65 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017B30716040, 16 bytes long.
 Data: < eq0{           > 80 65 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017B30715DC0, 16 bytes long.
 Data: <Xeq0{           > 58 65 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017B30715910, 16 bytes long.
 Data: <0eq0{           > 30 65 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017B30716310, 16 bytes long.
 Data: < eq0{           > 08 65 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017B30715B90, 16 bytes long.
 Data: <&#224;dq0{           > E0 64 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017B30715820, 16 bytes long.
 Data: <  q0{           > 20 0A 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017B30710A20, 40 bytes long.
 Data: < Xq0{    |H2{   > 20 58 71 30 7B 01 00 00 00 7C 48 32 7B 01 00 00 
{259} normal block at 0x0000017B307158C0, 16 bytes long.
 Data: <&#192;dq0{           > C0 64 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017B30715730, 16 bytes long.
 Data: < dq0{           > 98 64 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017B30711A60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000017B307160E0, 16 bytes long.
 Data: <pdq0{           > 70 64 71 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017B30716470, 992 bytes long.
 Data: <&#224;`q0{   ` q0{   > E0 60 71 30 7B 01 00 00 60 1A 71 30 7B 01 00 00 
{91} normal block at 0x0000017B30711820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000017B3070D560, 16 bytes long.
 Data: <&#240;&#238;o0{           > F0 EE 6F 30 7B 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000017B306FEEF0, 40 bytes long.
 Data: <`&#213;p0{     q0{   > 60 D5 70 30 7B 01 00 00 20 18 71 30 7B 01 00 00 
{68} normal block at 0x0000017B3070D510, 16 bytes long.
 Data: < &#234;|&#174;&#246;           > 80 EA 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017B3070DFB0, 16 bytes long.
 Data: <@&#233;|&#174;&#246;           > 40 E9 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017B3070DA10, 16 bytes long.
 Data: <&#248;Wy&#174;&#246;           > F8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017B3070DE70, 16 bytes long.
 Data: <&#216;Wy&#174;&#246;           > D8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017B3070D6F0, 16 bytes long.
 Data: <P y&#174;&#246;           > 50 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017B3070D330, 16 bytes long.
 Data: <0 y&#174;&#246;           > 30 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017B3070DF60, 16 bytes long.
 Data: <&#224; y&#174;&#246;           > E0 02 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017B3070D6A0, 16 bytes long.
 Data: <  y&#174;&#246;           > 10 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017B3070E000, 16 bytes long.
 Data: <p y&#174;&#246;           > 70 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017B3070DD80, 16 bytes long.
 Data: < &#192;w&#174;&#246;           > 18 C0 77 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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