Task 38624790

Name PTP1B_A20_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND4398_0
Workunit 31575135
Created 23 Apr 2026, 8:34:37 UTC
Sent 23 Apr 2026, 8:34:41 UTC
Report deadline 28 Apr 2026, 8:34:41 UTC
Received 23 Apr 2026, 15:22:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 3 hours 35 min 44 sec
CPU time 3 hours 35 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 539.45 MB
Peak swap size 9.87 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
13:49:43 (4352): wrapper (7.9.26016): starting
13:49:43 (4352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
run.bat
run.sh
13:49:44 (4352): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:49:44 (4352): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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.
tar: run.log: file changed as we read it
17:21:52 (4352): C:/Windows/system32/cmd.exe exited; CPU time 12944.187500
17:21:52 (4352): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 225695735 bytes.
Dumping objects ->
{3835650} normal block at 0x0000022EECB7A870, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835639} normal block at 0x0000022EECB7A9C0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835628} normal block at 0x0000022EEAE75430, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835617} normal block at 0x0000022EEAE75350, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835606} normal block at 0x0000022EEAE75740, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835575} normal block at 0x0000022EECB67130, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835564} normal block at 0x0000022EECB79C10, 195 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) : {3835561} normal block at 0x0000022EEAE6AB80, 8 bytes long.
 Data: <  #&#235;.   > 00 00 23 EB 2E 02 00 00 
{3834735} normal block at 0x0000022EECB79D10, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000022EEAE6AB30, 8 bytes long.
 Data: <&#224;Q&#188;&#236;.   > E0 51 BC EC 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022EEAE611F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022EEAE620F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000022EEAE768A0, 16 bytes long.
 Data: <&#168;o&#231;&#234;.           > A8 6F E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022EEAE76080, 16 bytes long.
 Data: < o&#231;&#234;.           > 80 6F E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022EEAE6FBD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000022EEAE75DB0, 16 bytes long.
 Data: <Xo&#231;&#234;.           > 58 6F E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022EEAE763A0, 16 bytes long.
 Data: <0o&#231;&#234;.           > 30 6F E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022EEAE762B0, 16 bytes long.
 Data: < o&#231;&#234;.           > 08 6F E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022EEAE760D0, 16 bytes long.
 Data: <&#224;n&#231;&#234;.           > E0 6E E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022EEAE753C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000022EEAE76210, 16 bytes long.
 Data: < &#242;&#229;&#234;.           > 98 F2 E5 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022EEAE6F990, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000022EEAE75D10, 16 bytes long.
 Data: <p&#242;&#229;&#234;.           > 70 F2 E5 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022EEAE75CC0, 16 bytes long.
 Data: <H&#242;&#229;&#234;.           > 48 F2 E5 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022EEAE76800, 16 bytes long.
 Data: < &#242;&#229;&#234;.           > 20 F2 E5 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022EEAE76440, 16 bytes long.
 Data: <&#248;&#241;&#229;&#234;.           > F8 F1 E5 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022EEAE76760, 16 bytes long.
 Data: <&#208;&#241;&#229;&#234;.           > D0 F1 E5 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022EEAE76C10, 16 bytes long.
 Data: <&#168;&#241;&#229;&#234;.           > A8 F1 E5 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022EEAE70170, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000022EEAE763F0, 16 bytes long.
 Data: < &#241;&#229;&#234;.           > 80 F1 E5 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022EEAE5F180, 320 bytes long.
 Data: <&#240;c&#231;&#234;.   p &#231;&#234;.   > F0 63 E7 EA 2E 02 00 00 70 01 E7 EA 2E 02 00 00 
{274} normal block at 0x0000022EEAE76BC0, 16 bytes long.
 Data: <&#192;n&#231;&#234;.           > C0 6E E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022EEAE764E0, 16 bytes long.
 Data: < n&#231;&#234;.           > 98 6E E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022EEAE6FE10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000022EEAE75D60, 16 bytes long.
 Data: <pn&#231;&#234;.           > 70 6E E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022EEAE6FAB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000022EEAE766C0, 16 bytes long.
 Data: <&#184;m&#231;&#234;.           > B8 6D E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022EEAE765D0, 16 bytes long.
 Data: < m&#231;&#234;.           > 90 6D E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022EEAE76AD0, 16 bytes long.
 Data: <hm&#231;&#234;.           > 68 6D E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022EEAE76580, 16 bytes long.
 Data: <@m&#231;&#234;.           > 40 6D E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022EEAE76620, 16 bytes long.
 Data: < m&#231;&#234;.           > 18 6D E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022EEAE76B20, 16 bytes long.
 Data: <&#240;l&#231;&#234;.           > F0 6C E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022EEAE767B0, 16 bytes long.
 Data: < U&#231;&#234;.           > 10 55 E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022EEAE75510, 40 bytes long.
 Data: <&#176;g&#231;&#234;.   0q&#182;&#236;.   > B0 67 E7 EA 2E 02 00 00 30 71 B6 EC 2E 02 00 00 
{260} normal block at 0x0000022EEAE76350, 16 bytes long.
 Data: <&#208;l&#231;&#234;.           > D0 6C E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022EEAE76A80, 16 bytes long.
 Data: <&#168;l&#231;&#234;.           > A8 6C E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022EEAE706B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000022EEAE76A30, 16 bytes long.
 Data: < l&#231;&#234;.           > 80 6C E7 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022EEAE76C80, 992 bytes long.
 Data: <0j&#231;&#234;.   &#176; &#231;&#234;.   > 30 6A E7 EA 2E 02 00 00 B0 06 E7 EA 2E 02 00 00 
{92} normal block at 0x0000022EEAE6F9F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000022EEAE6B620, 16 bytes long.
 Data: <&#240; &#230;&#234;.           > F0 01 E6 EA 2E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022EEAE601F0, 40 bytes long.
 Data: < &#182;&#230;&#234;.   &#240;&#249;&#230;&#234;.   > 20 B6 E6 EA 2E 02 00 00 F0 F9 E6 EA 2E 02 00 00 
{69} normal block at 0x0000022EEAE6AAE0, 16 bytes long.
 Data: < &#234; &#253;&#246;           > 80 EA 88 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022EEAE6B8A0, 16 bytes long.
 Data: <@&#233; &#253;&#246;           > 40 E9 88 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022EEAE6B1C0, 16 bytes long.
 Data: <&#248;W&#133;&#253;&#246;           > F8 57 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022EEAE6AF40, 16 bytes long.
 Data: <&#216;W&#133;&#253;&#246;           > D8 57 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022EEAE6AA90, 16 bytes long.
 Data: <P &#133;&#253;&#246;           > 50 04 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022EEAE6B670, 16 bytes long.
 Data: <0 &#133;&#253;&#246;           > 30 04 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022EEAE6B7B0, 16 bytes long.
 Data: <&#224; &#133;&#253;&#246;           > E0 02 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022EEAE6B3A0, 16 bytes long.
 Data: <  &#133;&#253;&#246;           > 10 04 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022EEAE6B170, 16 bytes long.
 Data: <p &#133;&#253;&#246;           > 70 04 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022EEAE6B0D0, 16 bytes long.
 Data: < &#192;&#131;&#253;&#246;           > 18 C0 83 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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