Task 38621964

Name PTP1B_A10_A22_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND1706_0
Workunit 31572798
Created 20 Apr 2026, 12:34:41 UTC
Sent 20 Apr 2026, 12:34:43 UTC
Report deadline 25 Apr 2026, 12:34:43 UTC
Received 21 Apr 2026, 12:47:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631001
Run time 7 hours 28 min 14 sec
CPU time 7 hours 10 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,077.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 595.19 MB
Peak swap size 8.26 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:21:40 (22932): wrapper (7.9.26016): starting
01:21:40 (22932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A22_0.pdb
QB_A10_A22_0.xml
QB_A10_A22.inpcrd
QB_A10_A22_input.yaml
QB_A10_A22.pdb
QB_A10_A22.prmtop
QB_A10_A22_sys.xml
run.bat
run.sh
01:21:42 (22932): Library/usr/bin/tar.exe exited; CPU time 0.046875
01:21:42 (22932): 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
08:47:23 (22932): C:/Windows/system32/cmd.exe exited; CPU time 25857.218750
08:47:23 (22932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 417423481 bytes.
Dumping objects ->
{3835430} normal block at 0x000001BBB7F48410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000001BBB60F4870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000001BBB60F4790, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835397} normal block at 0x000001BBB60F4800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x000001BBB60F4720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835355} normal block at 0x000001BBB7F5A4B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835342} normal block at 0x000001BBB60ED9F0, 8 bytes long.
 Data: <   &#182;&#187;   > 00 00 08 B6 BB 01 00 00 
{3833959} normal block at 0x000001BBB60ECD20, 8 bytes long.
 Data: <&#240;+&#251;&#183;&#187;   > F0 2B FB B7 BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001BBB60E1520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BBB60DF120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001BBB60F56C0, 16 bytes long.
 Data: <(b &#182;&#187;           > 28 62 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BBB60F5DA0, 16 bytes long.
 Data: < b &#182;&#187;           > 00 62 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BBB60F0E90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001BBB60F5530, 16 bytes long.
 Data: <&#216;a &#182;&#187;           > D8 61 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BBB60F5260, 16 bytes long.
 Data: <&#176;a &#182;&#187;           > B0 61 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BBB60F4F90, 16 bytes long.
 Data: < a &#182;&#187;           > 88 61 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BBB60F5CB0, 16 bytes long.
 Data: <`a &#182;&#187;           > 60 61 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BBB60F48E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001BBB60F51C0, 16 bytes long.
 Data: < &#180; &#182;&#187;           > 08 B4 0D B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BBB60F06B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001BBB60F5990, 16 bytes long.
 Data: <&#224;&#179; &#182;&#187;           > E0 B3 0D B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BBB60F5E40, 16 bytes long.
 Data: <&#184;&#179; &#182;&#187;           > B8 B3 0D B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BBB60F5940, 16 bytes long.
 Data: < &#179; &#182;&#187;           > 90 B3 0D B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BBB60F54E0, 16 bytes long.
 Data: <h&#179; &#182;&#187;           > 68 B3 0D B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BBB60F5670, 16 bytes long.
 Data: <@&#179; &#182;&#187;           > 40 B3 0D B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BBB60F5C10, 16 bytes long.
 Data: < &#179; &#182;&#187;           > 18 B3 0D B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BBB60F09B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001BBB60F5580, 16 bytes long.
 Data: <&#240;&#178; &#182;&#187;           > F0 B2 0D B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BBB60DB2F0, 320 bytes long.
 Data: < U &#182;&#187;   &#176;	 &#182;&#187;   > 80 55 0F B6 BB 01 00 00 B0 09 0F B6 BB 01 00 00 
{275} normal block at 0x000001BBB60F5A30, 16 bytes long.
 Data: <@a &#182;&#187;           > 40 61 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BBB60F5C60, 16 bytes long.
 Data: < a &#182;&#187;           > 18 61 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BBB60F0BF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001BBB60F5D50, 16 bytes long.
 Data: <&#240;` &#182;&#187;           > F0 60 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BBB60F1310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001BBB60F5490, 16 bytes long.
 Data: <8` &#182;&#187;           > 38 60 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BBB60F59E0, 16 bytes long.
 Data: < ` &#182;&#187;           > 10 60 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BBB60F4F40, 16 bytes long.
 Data: <&#232;_ &#182;&#187;           > E8 5F 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BBB60F5170, 16 bytes long.
 Data: <&#192;_ &#182;&#187;           > C0 5F 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BBB60F5210, 16 bytes long.
 Data: < _ &#182;&#187;           > 98 5F 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BBB60F5030, 16 bytes long.
 Data: <p_ &#182;&#187;           > 70 5F 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BBB60F5B20, 16 bytes long.
 Data: <0C &#182;&#187;           > 30 43 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BBB60F4330, 40 bytes long.
 Data: < [ &#182;&#187;   &#176;&#164;&#245;&#183;&#187;   > 20 5B 0F B6 BB 01 00 00 B0 A4 F5 B7 BB 01 00 00 
{261} normal block at 0x000001BBB60F50D0, 16 bytes long.
 Data: <P_ &#182;&#187;           > 50 5F 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BBB60F5E90, 16 bytes long.
 Data: <(_ &#182;&#187;           > 28 5F 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BBB60F0F50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001BBB60F5BC0, 16 bytes long.
 Data: < _ &#182;&#187;           > 00 5F 0F B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BBB60F5F00, 992 bytes long.
 Data: <&#192;[ &#182;&#187;   P  &#182;&#187;   > C0 5B 0F B6 BB 01 00 00 50 0F 0F B6 BB 01 00 00 
{93} normal block at 0x000001BBB60F1130, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001BBB60ED7C0, 16 bytes long.
 Data: <p&#215; &#182;&#187;           > 70 D7 0D B6 BB 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001BBB60DD770, 40 bytes long.
 Data: <&#192;&#215; &#182;&#187;   0  &#182;&#187;   > C0 D7 0E B6 BB 01 00 00 30 11 0F B6 BB 01 00 00 
{70} normal block at 0x000001BBB60ED770, 16 bytes long.
 Data: < &#234;+e&#247;           > 80 EA 2B 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BBB60ED180, 16 bytes long.
 Data: <@&#233;+e&#247;           > 40 E9 2B 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BBB60ED5E0, 16 bytes long.
 Data: <&#248;W(e&#247;           > F8 57 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BBB60ED720, 16 bytes long.
 Data: <&#216;W(e&#247;           > D8 57 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BBB60ED630, 16 bytes long.
 Data: <P (e&#247;           > 50 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BBB60ECCD0, 16 bytes long.
 Data: <0 (e&#247;           > 30 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BBB60ED540, 16 bytes long.
 Data: <&#224; (e&#247;           > E0 02 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BBB60ED310, 16 bytes long.
 Data: <  (e&#247;           > 10 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BBB60ECF00, 16 bytes long.
 Data: <p (e&#247;           > 70 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BBB60ED4F0, 16 bytes long.
 Data: < &#192;&e&#247;           > 18 C0 26 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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