Task 38625179

Name PTP1B_A10_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND1498_0
Workunit 31575449
Created 23 Apr 2026, 10:44:06 UTC
Sent 23 Apr 2026, 10:44:09 UTC
Report deadline 28 Apr 2026, 10:44:09 UTC
Received 23 Apr 2026, 19:37:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625863
Run time 3 hours 49 min 20 sec
CPU time 3 hours 49 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,037.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 584.16 MB
Peak swap size 12.84 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
16:31:05 (31068): wrapper (7.9.26016): starting
16:31:05 (31068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
16:31:07 (31068): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:31:07 (31068): 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\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 'C:\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835561} normal block at 0x000001EC4431BF10, 8 bytes long.
 Data: <  /D    > 00 00 2F 44 EC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000001EC460CB710, 1080 bytes long.
 Data: <                > 04 09 00 00 CD CD CD CD 1C 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001EC44312D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:29:00 (46444): wrapper (7.9.26016): starting
18:29:00 (46444): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850244} normal block at 0x000001C88B5B9320, 8 bytes long.
 Data: <  S     > 00 00 53 8B C8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x000001C88B69E5A0, 1080 bytes long.
 Data: <                > E4 B5 00 00 CD CD CD CD F8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001C88B5B2300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:50:36 (43328): wrapper (7.9.26016): starting
18:50:36 (43328): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
22:37:05 (43328): C:/Windows/system32/cmd.exe exited; CPU time 13760.843750
22:37:05 (43328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 259815836 bytes.
Dumping objects ->
{3850333} normal block at 0x00000241859EF230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850322} normal block at 0x00000241859EEBA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850311} normal block at 0x00000241859EF1C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850300} normal block at 0x00000241859EF3F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850289} normal block at 0x0000024183D36780, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850258} normal block at 0x0000024185A36F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850247} normal block at 0x0000024183D8F1F0, 140 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) : {3850244} normal block at 0x0000024183D29A80, 8 bytes long.
 Data: <  ,&#132;A   > 00 00 2C 84 41 02 00 00 
{3849421} normal block at 0x0000024183D8F120, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848656} normal block at 0x0000024183D2A070, 8 bytes long.
 Data: <&#208;Q&#172;&#133;A   > D0 51 AC 85 41 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000024183D21820, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000024183D22220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000024183D37230, 16 bytes long.
 Data: <&#184; &#211;&#131;A           > B8 80 D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000024183D377D0, 16 bytes long.
 Data: <  &#211;&#131;A           > 90 80 D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000024183D2FA20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000024183D378C0, 16 bytes long.
 Data: <h &#211;&#131;A           > 68 80 D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024183D37BE0, 16 bytes long.
 Data: <@ &#211;&#131;A           > 40 80 D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024183D36E70, 16 bytes long.
 Data: <  &#211;&#131;A           > 18 80 D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024183D37780, 16 bytes long.
 Data: <&#240; &#211;&#131;A           > F0 7F D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024183D36A20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000024183D371E0, 16 bytes long.
 Data: <&#200; &#210;&#131;A           > C8 03 D2 83 41 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024183D30860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000024183D36E20, 16 bytes long.
 Data: <&#160; &#210;&#131;A           > A0 03 D2 83 41 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024183D37280, 16 bytes long.
 Data: <x &#210;&#131;A           > 78 03 D2 83 41 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024183D37730, 16 bytes long.
 Data: <P &#210;&#131;A           > 50 03 D2 83 41 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024183D37190, 16 bytes long.
 Data: <( &#210;&#131;A           > 28 03 D2 83 41 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024183D37640, 16 bytes long.
 Data: <  &#210;&#131;A           > 00 03 D2 83 41 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024183D375A0, 16 bytes long.
 Data: <&#216; &#210;&#131;A           > D8 02 D2 83 41 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024183D2FFC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000024183D36DD0, 16 bytes long.
 Data: <&#176; &#210;&#131;A           > B0 02 D2 83 41 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024183D202B0, 320 bytes long.
 Data: <&#208;m&#211;&#131;A   &#192;&#255;&#210;&#131;A   > D0 6D D3 83 41 02 00 00 C0 FF D2 83 41 02 00 00 
{282} normal block at 0x0000024183D37B90, 16 bytes long.
 Data: <&#208; &#211;&#131;A           > D0 7F D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024183D37050, 16 bytes long.
 Data: <&#168; &#211;&#131;A           > A8 7F D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024183D2FC00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000024183D379B0, 16 bytes long.
 Data: <  &#211;&#131;A           > 80 7F D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024183D304A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000024183D36F10, 16 bytes long.
 Data: <&#200;~&#211;&#131;A           > C8 7E D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024183D37550, 16 bytes long.
 Data: <&#160;~&#211;&#131;A           > A0 7E D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024183D37870, 16 bytes long.
 Data: <x~&#211;&#131;A           > 78 7E D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024183D36EC0, 16 bytes long.
 Data: <P~&#211;&#131;A           > 50 7E D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024183D376E0, 16 bytes long.
 Data: <(~&#211;&#131;A           > 28 7E D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024183D375F0, 16 bytes long.
 Data: < ~&#211;&#131;A           > 00 7E D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024183D37AA0, 16 bytes long.
 Data: <&#176;i&#211;&#131;A           > B0 69 D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024183D369B0, 40 bytes long.
 Data: <&#160;z&#211;&#131;A    o&#163;&#133;A   > A0 7A D3 83 41 02 00 00 00 6F A3 85 41 02 00 00 
{268} normal block at 0x0000024183D37C80, 16 bytes long.
 Data: <&#224;}&#211;&#131;A           > E0 7D D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024183D37500, 16 bytes long.
 Data: <&#184;}&#211;&#131;A           > B8 7D D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024183D30440, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000024183D374B0, 16 bytes long.
 Data: < }&#211;&#131;A           > 90 7D D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024183D37D90, 992 bytes long.
 Data: <&#176;t&#211;&#131;A   @ &#211;&#131;A   > B0 74 D3 83 41 02 00 00 40 04 D3 83 41 02 00 00 
{100} normal block at 0x0000024183D2FCC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000024183D29B20, 16 bytes long.
 Data: <&#160;f&#211;&#131;A           > A0 66 D3 83 41 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000024183D366A0, 40 bytes long.
 Data: < &#155;&#210;&#131;A   &#192;&#252;&#210;&#131;A   > 20 9B D2 83 41 02 00 00 C0 FC D2 83 41 02 00 00 
{77} normal block at 0x0000024183D29440, 16 bytes long.
 Data: < &#234;&#139;&#235;&#247;           > 80 EA 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000024183D29FD0, 16 bytes long.
 Data: <@&#233;&#139;&#235;&#247;           > 40 E9 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000024183D29EE0, 16 bytes long.
 Data: <&#248;W &#235;&#247;           > F8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000024183D29990, 16 bytes long.
 Data: <&#216;W &#235;&#247;           > D8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000024183D29E90, 16 bytes long.
 Data: <P  &#235;&#247;           > 50 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024183D29F80, 16 bytes long.
 Data: <0  &#235;&#247;           > 30 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024183D298A0, 16 bytes long.
 Data: <&#224;  &#235;&#247;           > E0 02 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024183D29E40, 16 bytes long.
 Data: <   &#235;&#247;           > 10 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024183D29DF0, 16 bytes long.
 Data: <p  &#235;&#247;           > 70 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024183D29CB0, 16 bytes long.
 Data: < &#192;&#134;&#235;&#247;           > 18 C0 86 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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