Task 38599723

Name PTP1B_A20_A03_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND0279_0
Workunit 31554580
Created 8 Apr 2026, 20:31:25 UTC
Sent 8 Apr 2026, 20:31:33 UTC
Report deadline 13 Apr 2026, 20:31:33 UTC
Received 9 Apr 2026, 10:39:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 2 hours 54 min 26 sec
CPU time 2 hours 54 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 619.63 MB
Peak swap size 9.78 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:52:03 (8272): wrapper (7.9.26016): starting
09:52:03 (8272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
09:52:04 (8272): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:52:04 (8272): 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
12:39:18 (8272): C:/Windows/system32/cmd.exe exited; CPU time 10466.031250
12:39:18 (8272): 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: 151315105 bytes.
Dumping objects ->
{3835240} normal block at 0x0000015B34241960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000015B34241F10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000015B341F52C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x0000015B341F51E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000015B341F5790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x0000015B35F4BCC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000015B34240800, 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) : {3835151} normal block at 0x0000015B341ED630, 8 bytes long.
 Data: <  y4[   > 00 00 79 34 5B 01 00 00 
{3834550} normal block at 0x0000015B3423F480, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000015B341EDF40, 8 bytes long.
 Data: < &#218; 4[   > 20 DA 1D 34 5B 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000015B341E1450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000015B341E1D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000015B341F5CA0, 16 bytes long.
 Data: < o 4[           > 88 6F 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015B341F6BA0, 16 bytes long.
 Data: <`o 4[           > 60 6F 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015B341EFD70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000015B341F60B0, 16 bytes long.
 Data: <8o 4[           > 38 6F 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015B341F6010, 16 bytes long.
 Data: < o 4[           > 10 6F 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015B341F67E0, 16 bytes long.
 Data: <&#232;n 4[           > E8 6E 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015B341F6790, 16 bytes long.
 Data: <&#192;n 4[           > C0 6E 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015B341F5480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000015B341F6420, 16 bytes long.
 Data: <x&#245; 4[           > 78 F5 1D 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015B341EF830, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000015B341F6B50, 16 bytes long.
 Data: <P&#245; 4[           > 50 F5 1D 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015B341F5FC0, 16 bytes long.
 Data: <(&#245; 4[           > 28 F5 1D 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015B341F6AB0, 16 bytes long.
 Data: < &#245; 4[           > 00 F5 1D 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015B341F5DE0, 16 bytes long.
 Data: <&#216;&#244; 4[           > D8 F4 1D 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015B341F6100, 16 bytes long.
 Data: <&#176;&#244; 4[           > B0 F4 1D 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015B341F63D0, 16 bytes long.
 Data: < &#244; 4[           > 88 F4 1D 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015B341EFC50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000015B341F66A0, 16 bytes long.
 Data: <`&#244; 4[           > 60 F4 1D 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015B341DF460, 320 bytes long.
 Data: <&#160;f 4[   P&#252; 4[   > A0 66 1F 34 5B 01 00 00 50 FC 1E 34 5B 01 00 00 
{278} normal block at 0x0000015B341F5E30, 16 bytes long.
 Data: <&#160;n 4[           > A0 6E 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015B341F6650, 16 bytes long.
 Data: <xn 4[           > 78 6E 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015B341EFA10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000015B341F6920, 16 bytes long.
 Data: <Pn 4[           > 50 6E 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015B341F00D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000015B341F6B00, 16 bytes long.
 Data: < m 4[           > 98 6D 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015B341F6830, 16 bytes long.
 Data: <pm 4[           > 70 6D 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015B341F6380, 16 bytes long.
 Data: <Hm 4[           > 48 6D 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015B341F6A60, 16 bytes long.
 Data: < m 4[           > 20 6D 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015B341F62E0, 16 bytes long.
 Data: <&#248;l 4[           > F8 6C 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015B341F6A10, 16 bytes long.
 Data: <&#208;l 4[           > D0 6C 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015B341F5F70, 16 bytes long.
 Data: <&#160;S 4[           > A0 53 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015B341F53A0, 40 bytes long.
 Data: <p_ 4[   &#192;&#188;&#244;5[   > 70 5F 1F 34 5B 01 00 00 C0 BC F4 35 5B 01 00 00 
{264} normal block at 0x0000015B341F6600, 16 bytes long.
 Data: <&#176;l 4[           > B0 6C 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015B341F6330, 16 bytes long.
 Data: < l 4[           > 88 6C 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015B341EFFB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000015B341F61F0, 16 bytes long.
 Data: <`l 4[           > 60 6C 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015B341F6C60, 992 bytes long.
 Data: <&#240;a 4[   &#176;&#255; 4[   > F0 61 1F 34 5B 01 00 00 B0 FF 1E 34 5B 01 00 00 
{96} normal block at 0x0000015B341F03D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000015B341ED5E0, 16 bytes long.
 Data: <P  4[           > 50 11 1F 34 5B 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000015B341F1150, 40 bytes long.
 Data: <&#224;&#213; 4[   &#208;  4[   > E0 D5 1E 34 5B 01 00 00 D0 03 1F 34 5B 01 00 00 
{73} normal block at 0x0000015B341EDB30, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000015B341ED900, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000015B341EDAE0, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015B341EDA90, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015B341ED9A0, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015B341EDA40, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015B341ED7C0, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015B341EE260, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015B341EE3F0, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015B341ED9F0, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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