Task 38610470

Name PTP1B_A01_A13_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND2451_2
Workunit 31561056
Created 15 Apr 2026, 10:13:59 UTC
Sent 15 Apr 2026, 10:14:04 UTC
Report deadline 20 Apr 2026, 10:14:04 UTC
Received 15 Apr 2026, 14:57:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648534
Run time 2 hours 16 min 51 sec
CPU time 2 hours 4 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 642.27 MB
Peak swap size 8.38 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:40:57 (22960): wrapper (7.9.26016): starting
14:40:57 (22960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
14:40:58 (22960): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:40:58 (22960): 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
16:57:15 (22960): C:/Windows/system32/cmd.exe exited; CPU time 7490.796875
16:57:15 (22960): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 124713651 bytes.
Dumping objects ->
{3835243} normal block at 0x000001A9E5119E10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001A9E51195C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001A9E511A0B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835210} normal block at 0x000001A9E5119FD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001A9E5119E80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835168} normal block at 0x000001A9E50B7DD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x000001A9E50DE670, 102 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) : {3835154} normal block at 0x000001A9E32DD7C0, 8 bytes long.
 Data: <  y&#227;&#169;   > 00 00 79 E3 A9 01 00 00 
{3834547} normal block at 0x000001A9E50DE300, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001A9E32DD4F0, 8 bytes long.
 Data: <&#176;&#218;,&#227;&#169;   > B0 DA 2C E3 A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A9E32D11D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A9E32D20A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A9E32E5DB0, 16 bytes long.
 Data: <Hk.&#227;&#169;           > 48 6B 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A9E32E6030, 16 bytes long.
 Data: < k.&#227;&#169;           > 20 6B 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A9E32E0F20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A9E32E5D60, 16 bytes long.
 Data: <&#248;j.&#227;&#169;           > F8 6A 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A9E32E6440, 16 bytes long.
 Data: <&#208;j.&#227;&#169;           > D0 6A 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A9E32E64E0, 16 bytes long.
 Data: <&#168;j.&#227;&#169;           > A8 6A 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A9E32E5CC0, 16 bytes long.
 Data: < j.&#227;&#169;           > 80 6A 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A9E32E4630, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A9E32E58B0, 16 bytes long.
 Data: <H+-&#227;&#169;           > 48 2B 2D E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A9E32E1940, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A9E32E6300, 16 bytes long.
 Data: < +-&#227;&#169;           > 20 2B 2D E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A9E32E63A0, 16 bytes long.
 Data: <&#248;*-&#227;&#169;           > F8 2A 2D E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A9E32E62B0, 16 bytes long.
 Data: <&#208;*-&#227;&#169;           > D0 2A 2D E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A9E32E5950, 16 bytes long.
 Data: <&#168;*-&#227;&#169;           > A8 2A 2D E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A9E32E5AE0, 16 bytes long.
 Data: < *-&#227;&#169;           > 80 2A 2D E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A9E32E5B80, 16 bytes long.
 Data: <X*-&#227;&#169;           > 58 2A 2D E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A9E32E0D40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A9E32E5900, 16 bytes long.
 Data: <0*-&#227;&#169;           > 30 2A 2D E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A9E32D2A30, 320 bytes long.
 Data: < Y.&#227;&#169;   @ .&#227;&#169;   > 00 59 2E E3 A9 01 00 00 40 0D 2E E3 A9 01 00 00 
{277} normal block at 0x000001A9E32E59A0, 16 bytes long.
 Data: <`j.&#227;&#169;           > 60 6A 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A9E32E6670, 16 bytes long.
 Data: <8j.&#227;&#169;           > 38 6A 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A9E32E1220, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A9E32E6260, 16 bytes long.
 Data: < j.&#227;&#169;           > 10 6A 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A9E32E1880, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A9E32E5F40, 16 bytes long.
 Data: <Xi.&#227;&#169;           > 58 69 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A9E32E5E50, 16 bytes long.
 Data: <0i.&#227;&#169;           > 30 69 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A9E32E5D10, 16 bytes long.
 Data: < i.&#227;&#169;           > 08 69 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A9E32E5B30, 16 bytes long.
 Data: <&#224;h.&#227;&#169;           > E0 68 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A9E32E6710, 16 bytes long.
 Data: <&#184;h.&#227;&#169;           > B8 68 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A9E32E6210, 16 bytes long.
 Data: < h.&#227;&#169;           > 90 68 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A9E32E5C70, 16 bytes long.
 Data: <&#160;F.&#227;&#169;           > A0 46 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A9E32E46A0, 40 bytes long.
 Data: <p\.&#227;&#169;   &#208;} &#229;&#169;   > 70 5C 2E E3 A9 01 00 00 D0 7D 0B E5 A9 01 00 00 
{263} normal block at 0x000001A9E32E6530, 16 bytes long.
 Data: <ph.&#227;&#169;           > 70 68 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A9E32E5FE0, 16 bytes long.
 Data: <Hh.&#227;&#169;           > 48 68 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A9E32E1760, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A9E32E5F90, 16 bytes long.
 Data: < h.&#227;&#169;           > 20 68 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A9E32E6820, 992 bytes long.
 Data: < _.&#227;&#169;   ` .&#227;&#169;   > 90 5F 2E E3 A9 01 00 00 60 17 2E E3 A9 01 00 00 
{95} normal block at 0x000001A9E32E1820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A9E32DD810, 16 bytes long.
 Data: <@B.&#227;&#169;           > 40 42 2E E3 A9 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A9E32E4240, 40 bytes long.
 Data: < &#216;-&#227;&#169;     .&#227;&#169;   > 10 D8 2D E3 A9 01 00 00 20 18 2E E3 A9 01 00 00 
{72} normal block at 0x000001A9E32DDC70, 16 bytes long.
 Data: < &#234;`:&#247;           > 80 EA 60 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A9E32DD770, 16 bytes long.
 Data: <@&#233;`:&#247;           > 40 E9 60 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A9E32DD8B0, 16 bytes long.
 Data: <&#248;W]:&#247;           > F8 57 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A9E32DD1D0, 16 bytes long.
 Data: <&#216;W]:&#247;           > D8 57 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A9E32DD720, 16 bytes long.
 Data: <P ]:&#247;           > 50 04 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A9E32DDD10, 16 bytes long.
 Data: <0 ]:&#247;           > 30 04 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A9E32DDA90, 16 bytes long.
 Data: <&#224; ]:&#247;           > E0 02 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A9E32DD4A0, 16 bytes long.
 Data: <  ]:&#247;           > 10 04 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A9E32DD450, 16 bytes long.
 Data: <p ]:&#247;           > 70 04 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A9E32DD180, 16 bytes long.
 Data: < &#192;[:&#247;           > 18 C0 5B 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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