Task 38624647

Name PTP1B_A04_A03_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND7820_0
Workunit 31574994
Created 23 Apr 2026, 8:23:00 UTC
Sent 23 Apr 2026, 8:23:12 UTC
Report deadline 28 Apr 2026, 8:23:12 UTC
Received 23 Apr 2026, 20:36:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 9 hours 54 min 24 sec
CPU time 9 hours 54 min 24 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 577.76 MB
Peak swap size 5.18 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:15:26 (23200): wrapper (7.9.26016): starting
12:15:26 (23200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
12:15:28 (23200): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:15:28 (23200): 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\10\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\10\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
22:35:28 (23200): C:/Windows/system32/cmd.exe exited; CPU time 35664.890625
22:35:28 (23200): 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: 623275834 bytes.
Dumping objects ->
{3835279} normal block at 0x0000019484C80840, 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 0x0000019484C812C0, 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 0x0000019484C80BC0, 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 0x0000019484C81560, 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 0x0000019484C81410, 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 0x0000019484D74F20, 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 0x0000019484D8AB80, 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 0x00000194830B6670, 8 bytes long.
 Data: <  	&#131;&#148;   > 00 00 09 83 94 01 00 00 
{3834561} normal block at 0x0000019484D8AF40, 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 0x00000194830B6CB0, 8 bytes long.
 Data: < &#171; &#131;&#148;   > 20 AB 0A 83 94 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000194830C1250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000194830AC9C0, 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 0x00000194830C2420, 16 bytes long.
 Data: <H3 &#131;&#148;           > 48 33 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000194830C25B0, 16 bytes long.
 Data: < 3 &#131;&#148;           > 20 33 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000194830BD180, 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 0x00000194830C27E0, 16 bytes long.
 Data: <&#248;2 &#131;&#148;           > F8 32 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000194830C21F0, 16 bytes long.
 Data: <&#208;2 &#131;&#148;           > D0 32 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000194830C2150, 16 bytes long.
 Data: <&#168;2 &#131;&#148;           > A8 32 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000194830C22E0, 16 bytes long.
 Data: < 2 &#131;&#148;           > 80 32 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000194830BAED0, 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 0x00000194830C2240, 16 bytes long.
 Data: < ] &#131;&#148;           > 98 5D 0A 83 94 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000194830BC700, 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 0x00000194830C2E70, 16 bytes long.
 Data: <p] &#131;&#148;           > 70 5D 0A 83 94 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000194830C26A0, 16 bytes long.
 Data: <H] &#131;&#148;           > 48 5D 0A 83 94 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000194830C2B00, 16 bytes long.
 Data: < ] &#131;&#148;           > 20 5D 0A 83 94 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000194830C2E20, 16 bytes long.
 Data: <&#248;\ &#131;&#148;           > F8 5C 0A 83 94 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000194830C28D0, 16 bytes long.
 Data: <&#208;\ &#131;&#148;           > D0 5C 0A 83 94 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000194830C2BF0, 16 bytes long.
 Data: <&#168;\ &#131;&#148;           > A8 5C 0A 83 94 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000194830BD420, 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 0x00000194830C2C40, 16 bytes long.
 Data: < \ &#131;&#148;           > 80 5C 0A 83 94 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000194830A5C80, 320 bytes long.
 Data: <@, &#131;&#148;    &#212; &#131;&#148;   > 40 2C 0C 83 94 01 00 00 20 D4 0B 83 94 01 00 00 
{271} normal block at 0x00000194830C2470, 16 bytes long.
 Data: <`2 &#131;&#148;           > 60 32 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000194830C2510, 16 bytes long.
 Data: <82 &#131;&#148;           > 38 32 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000194830BD240, 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 0x00000194830C2100, 16 bytes long.
 Data: < 2 &#131;&#148;           > 10 32 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000194830BC520, 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 0x00000194830C20B0, 16 bytes long.
 Data: <X1 &#131;&#148;           > 58 31 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000194830C2880, 16 bytes long.
 Data: <01 &#131;&#148;           > 30 31 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000194830C2830, 16 bytes long.
 Data: < 1 &#131;&#148;           > 08 31 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000194830C2CE0, 16 bytes long.
 Data: <&#224;0 &#131;&#148;           > E0 30 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000194830C2FB0, 16 bytes long.
 Data: <&#184;0 &#131;&#148;           > B8 30 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000194830C2790, 16 bytes long.
 Data: < 0 &#131;&#148;           > 90 30 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000194830C2AB0, 16 bytes long.
 Data: < &#176; &#131;&#148;           > 90 B0 0B 83 94 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000194830BB090, 40 bytes long.
 Data: <&#176;* &#131;&#148;    O&#215;&#132;&#148;   > B0 2A 0C 83 94 01 00 00 20 4F D7 84 94 01 00 00 
{257} normal block at 0x00000194830C2F10, 16 bytes long.
 Data: <p0 &#131;&#148;           > 70 30 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000194830C2EC0, 16 bytes long.
 Data: <H0 &#131;&#148;           > 48 30 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000194830BD000, 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 0x00000194830C2380, 16 bytes long.
 Data: < 0 &#131;&#148;           > 20 30 0C 83 94 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000194830C3020, 992 bytes long.
 Data: < # &#131;&#148;    &#208; &#131;&#148;   > 80 23 0C 83 94 01 00 00 00 D0 0B 83 94 01 00 00 
{89} normal block at 0x00000194830BC5E0, 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 0x00000194830B6A80, 16 bytes long.
 Data: < &#176; &#131;&#148;           > 20 B0 0B 83 94 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000194830BB020, 40 bytes long.
 Data: < j &#131;&#148;   &#224;&#197; &#131;&#148;   > 80 6A 0B 83 94 01 00 00 E0 C5 0B 83 94 01 00 00 
{66} normal block at 0x00000194830B6E40, 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 0x00000194830B6B70, 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 0x00000194830B6350, 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 0x00000194830B6C10, 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 0x00000194830B62B0, 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 0x00000194830B6580, 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 0x00000194830B63A0, 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 0x00000194830B67B0, 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 0x00000194830B6850, 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 0x00000194830B6DF0, 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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