Task 38609529

Name PTP1B_A20_A05_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND4703_0
Workunit 31562568
Created 15 Apr 2026, 0:25:22 UTC
Sent 15 Apr 2026, 0:26:13 UTC
Report deadline 20 Apr 2026, 0:26:13 UTC
Received 15 Apr 2026, 5:44:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 3 hours 53 min 42 sec
CPU time 3 hours 53 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 557.83 MB
Peak swap size 6.83 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:56:42 (6588): wrapper (7.9.26016): starting
03:56:42 (6588): 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
03:56:43 (6588): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:56:43 (6588): 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.
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
07:44:21 (6588): C:/Windows/system32/cmd.exe exited; CPU time 14022.890625
07:44:21 (6588): 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: 179044731 bytes.
Dumping objects ->
{3835214} normal block at 0x0000016091B907D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000016091B915D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000016091B914F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835181} normal block at 0x0000016091B90D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x0000016091B91640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835139} normal block at 0x0000016091C5C080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835128} normal block at 0x0000016091D73C10, 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) : {3835125} normal block at 0x00000160901371F0, 8 bytes long.
 Data: <    `   > 00 00 10 90 60 01 00 00 
{3834527} normal block at 0x0000016091D73A70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000016090137A60, 8 bytes long.
 Data: < W&#215;&#145;`   > 00 57 D7 91 60 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000016090140D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001609012ADC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000016090141C50, 16 bytes long.
 Data: <&#232;4  `           > E8 34 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016090142B50, 16 bytes long.
 Data: <&#192;4  `           > C0 34 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001609013D3B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000016090142A60, 16 bytes long.
 Data: < 4  `           > 98 34 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016090142920, 16 bytes long.
 Data: <p4  `           > 70 34 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016090142790, 16 bytes long.
 Data: <H4  `           > 48 34 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016090142100, 16 bytes long.
 Data: < 4  `           > 20 34 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001609013C010, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000016090142740, 16 bytes long.
 Data: <&#248;&#208;  `           > F8 D0 13 90 60 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001609013D410, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000160901426F0, 16 bytes long.
 Data: <&#208;&#208;  `           > D0 D0 13 90 60 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016090142650, 16 bytes long.
 Data: <&#168;&#208;  `           > A8 D0 13 90 60 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016090142600, 16 bytes long.
 Data: < &#208;  `           > 80 D0 13 90 60 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016090142AB0, 16 bytes long.
 Data: <X&#208;  `           > 58 D0 13 90 60 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000160901425B0, 16 bytes long.
 Data: <0&#208;  `           > 30 D0 13 90 60 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016090142560, 16 bytes long.
 Data: < &#208;  `           > 08 D0 13 90 60 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001609013DF50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000160901428D0, 16 bytes long.
 Data: <&#224;&#207;  `           > E0 CF 13 90 60 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001609013CFE0, 320 bytes long.
 Data: <&#208;(  `   P&#223;  `   > D0 28 14 90 60 01 00 00 50 DF 13 90 60 01 00 00 
{268} normal block at 0x0000016090141CA0, 16 bytes long.
 Data: < 4  `           > 00 34 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000160901424C0, 16 bytes long.
 Data: <&#216;3  `           > D8 33 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001609013DD70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000016090142380, 16 bytes long.
 Data: <&#176;3  `           > B0 33 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001609013D710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000016090142330, 16 bytes long.
 Data: <&#248;2  `           > F8 32 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016090142240, 16 bytes long.
 Data: <&#208;2  `           > D0 32 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000160901421F0, 16 bytes long.
 Data: <&#168;2  `           > A8 32 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016090142290, 16 bytes long.
 Data: < 2  `           > 80 32 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016090142A10, 16 bytes long.
 Data: <X2  `           > 58 32 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016090142470, 16 bytes long.
 Data: <02  `           > 30 32 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016090141E30, 16 bytes long.
 Data: <p&#196;  `           > 70 C4 13 90 60 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001609013C470, 40 bytes long.
 Data: <0   `    &#192;&#197;&#145;`   > 30 1E 14 90 60 01 00 00 80 C0 C5 91 60 01 00 00 
{254} normal block at 0x0000016090142510, 16 bytes long.
 Data: < 2  `           > 10 32 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000016090142970, 16 bytes long.
 Data: <&#232;1  `           > E8 31 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001609013D8F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000160901422E0, 16 bytes long.
 Data: <&#192;1  `           > C0 31 14 90 60 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000160901431C0, 992 bytes long.
 Data: <&#224;"  `   &#240;&#216;  `   > E0 22 14 90 60 01 00 00 F0 D8 13 90 60 01 00 00 
{86} normal block at 0x000001609013D9B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000016090137A10, 16 bytes long.
 Data: <&#192;&#197;  `           > C0 C5 13 90 60 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001609013C5C0, 40 bytes long.
 Data: < z  `   &#176;&#217;  `   > 10 7A 13 90 60 01 00 00 B0 D9 13 90 60 01 00 00 
{63} normal block at 0x0000016090138050, 16 bytes long.
 Data: < &#234;&#150;H&#246;           > 80 EA 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000160901380F0, 16 bytes long.
 Data: <@&#233;&#150;H&#246;           > 40 E9 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000160901380A0, 16 bytes long.
 Data: <&#248;W&#147;H&#246;           > F8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016090137830, 16 bytes long.
 Data: <&#216;W&#147;H&#246;           > D8 57 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016090137290, 16 bytes long.
 Data: <P &#147;H&#246;           > 50 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016090137C90, 16 bytes long.
 Data: <0 &#147;H&#246;           > 30 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000016090137DD0, 16 bytes long.
 Data: <&#224; &#147;H&#246;           > E0 02 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000016090137F10, 16 bytes long.
 Data: <  &#147;H&#246;           > 10 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000160901376F0, 16 bytes long.
 Data: <p &#147;H&#246;           > 70 04 93 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000016090137920, 16 bytes long.
 Data: < &#192;&#145;H&#246;           > 18 C0 91 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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