Task 38600403

Name PTP1B_A14_A04_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND5841_1
Workunit 31555099
Created 9 Apr 2026, 3:17:45 UTC
Sent 9 Apr 2026, 3:17:55 UTC
Report deadline 14 Apr 2026, 3:17:55 UTC
Received 9 Apr 2026, 13:34:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 2 hours 23 min 44 sec
CPU time 2 hours 14 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.30 MB
Peak swap size 24.97 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:11:01 (162940): wrapper (7.9.26016): starting
06:11:01 (162940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A04_0.pdb
QB_A14_A04_0.xml
QB_A14_A04.inpcrd
QB_A14_A04_input.yaml
QB_A14_A04.pdb
QB_A14_A04.prmtop
QB_A14_A04_sys.xml
run.bat
run.sh
06:11:02 (162940): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:11:02 (162940): 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
08:34:11 (162940): C:/Windows/system32/cmd.exe exited; CPU time 8063.343750
08:34:11 (162940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 118375151 bytes.
Dumping objects ->
{3835319} normal block at 0x000002CA0D2F5750, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x000002CA0D2F5210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x000002CA0D2F52F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x000002CA0D2F5280, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000002CA0D2F5910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x000002CA0D2F3130, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000002CA0D27FF70, 102 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) : {3835230} normal block at 0x000002CA0B31D510, 8 bytes long.
 Data: <  * &#202;   > 00 00 2A 0B CA 02 00 00 
{3834578} normal block at 0x000002CA0D27FB50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002CA0B31D9C0, 8 bytes long.
 Data: < I, &#202;   > 80 49 2C 0D CA 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002CA0B3113B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002CA0B312750, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002CA0B327470, 16 bytes long.
 Data: <x{2 &#202;           > 78 7B 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002CA0B327010, 16 bytes long.
 Data: <P{2 &#202;           > 50 7B 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002CA0B321240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002CA0B327740, 16 bytes long.
 Data: <({2 &#202;           > 28 7B 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002CA0B3276A0, 16 bytes long.
 Data: < {2 &#202;           > 00 7B 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002CA0B327650, 16 bytes long.
 Data: <&#216;z2 &#202;           > D8 7A 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002CA0B327420, 16 bytes long.
 Data: <&#176;z2 &#202;           > B0 7A 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002CA0B324490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002CA0B327600, 16 bytes long.
 Data: <&#248;&#252;0 &#202;           > F8 FC 30 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CA0B321360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002CA0B3269D0, 16 bytes long.
 Data: <&#208;&#252;0 &#202;           > D0 FC 30 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002CA0B327790, 16 bytes long.
 Data: <&#168;&#252;0 &#202;           > A8 FC 30 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002CA0B326980, 16 bytes long.
 Data: < &#252;0 &#202;           > 80 FC 30 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CA0B326930, 16 bytes long.
 Data: <X&#252;0 &#202;           > 58 FC 30 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002CA0B3272E0, 16 bytes long.
 Data: <0&#252;0 &#202;           > 30 FC 30 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002CA0B326F70, 16 bytes long.
 Data: < &#252;0 &#202;           > 08 FC 30 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CA0B321840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002CA0B327150, 16 bytes long.
 Data: <&#224;&#251;0 &#202;           > E0 FB 30 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002CA0B30FBE0, 320 bytes long.
 Data: <Pq2 &#202;   @ 2 &#202;   > 50 71 32 0B CA 02 00 00 40 18 32 0B CA 02 00 00 
{276} normal block at 0x000002CA0B3273D0, 16 bytes long.
 Data: < z2 &#202;           > 90 7A 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CA0B327330, 16 bytes long.
 Data: <hz2 &#202;           > 68 7A 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002CA0B321780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002CA0B326DE0, 16 bytes long.
 Data: <@z2 &#202;           > 40 7A 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002CA0B3211E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002CA0B3268E0, 16 bytes long.
 Data: < y2 &#202;           > 88 79 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002CA0B327240, 16 bytes long.
 Data: <`y2 &#202;           > 60 79 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002CA0B3271F0, 16 bytes long.
 Data: <8y2 &#202;           > 38 79 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002CA0B3271A0, 16 bytes long.
 Data: < y2 &#202;           > 10 79 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CA0B3274C0, 16 bytes long.
 Data: <&#232;x2 &#202;           > E8 78 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002CA0B3276F0, 16 bytes long.
 Data: <&#192;x2 &#202;           > C0 78 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CA0B3275B0, 16 bytes long.
 Data: <&#224;E2 &#202;           > E0 45 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002CA0B3245E0, 40 bytes long.
 Data: <&#176;u2 &#202;   01/ &#202;   > B0 75 32 0B CA 02 00 00 30 31 2F 0D CA 02 00 00 
{262} normal block at 0x000002CA0B327380, 16 bytes long.
 Data: <&#160;x2 &#202;           > A0 78 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CA0B326890, 16 bytes long.
 Data: <xx2 &#202;           > 78 78 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002CA0B321A20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002CA0B326CF0, 16 bytes long.
 Data: <Px2 &#202;           > 50 78 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002CA0B327850, 992 bytes long.
 Data: <&#240;l2 &#202;     2 &#202;   > F0 6C 32 0B CA 02 00 00 20 1A 32 0B CA 02 00 00 
{94} normal block at 0x000002CA0B3219C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002CA0B31D4C0, 16 bytes long.
 Data: <0G2 &#202;           > 30 47 32 0B CA 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002CA0B324730, 40 bytes long.
 Data: <&#192;&#212;1 &#202;   &#192; 2 &#202;   > C0 D4 31 0B CA 02 00 00 C0 19 32 0B CA 02 00 00 
{71} normal block at 0x000002CA0B31D8D0, 16 bytes long.
 Data: < &#234;&#226;&#217;&#246;           > 80 EA E2 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002CA0B31DDD0, 16 bytes long.
 Data: <@&#233;&#226;&#217;&#246;           > 40 E9 E2 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002CA0B31DAB0, 16 bytes long.
 Data: <&#248;W&#223;&#217;&#246;           > F8 57 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002CA0B31DD80, 16 bytes long.
 Data: <&#216;W&#223;&#217;&#246;           > D8 57 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002CA0B31DD30, 16 bytes long.
 Data: <P &#223;&#217;&#246;           > 50 04 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002CA0B31DC90, 16 bytes long.
 Data: <0 &#223;&#217;&#246;           > 30 04 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002CA0B31D6F0, 16 bytes long.
 Data: <&#224; &#223;&#217;&#246;           > E0 02 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002CA0B31D7E0, 16 bytes long.
 Data: <  &#223;&#217;&#246;           > 10 04 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CA0B31D240, 16 bytes long.
 Data: <p &#223;&#217;&#246;           > 70 04 DF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CA0B31DBA0, 16 bytes long.
 Data: < &#192;&#221;&#217;&#246;           > 18 C0 DD D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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