Task 38601054

Name PTP1B_A21_A19_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND3938_0
Workunit 31555685
Created 9 Apr 2026, 9:55:38 UTC
Sent 9 Apr 2026, 9:55:43 UTC
Report deadline 14 Apr 2026, 9:55:43 UTC
Received 9 Apr 2026, 18:14:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 3 hours 24 min 29 sec
CPU time 3 hours 24 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 625.82 MB
Peak swap size 9.78 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:52:14 (3896): wrapper (7.9.26016): starting
07:52:14 (3896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A19_0.pdb
QB_A21_A19_0.xml
QB_A21_A19.inpcrd
QB_A21_A19_input.yaml
QB_A21_A19.pdb
QB_A21_A19.prmtop
QB_A21_A19_sys.xml
run.bat
run.sh
07:52:15 (3896): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:52:15 (3896): 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
11:13:51 (3896): C:/Windows/system32/cmd.exe exited; CPU time 12269.718750
11:13:51 (3896): 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: 225348915 bytes.
Dumping objects ->
{3835428} normal block at 0x00000280DB635FD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x00000280DB635F60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x00000280DB6363C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x00000280DB635EF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x00000280DB636120, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x00000280DD3D7030, 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) : {3835340} normal block at 0x00000280DB62D100, 8 bytes long.
 Data: <  ]&#219;    > 00 00 5D DB 80 02 00 00 
{3833957} normal block at 0x00000280DB62DA60, 8 bytes long.
 Data: <&#192;EC&#221;    > C0 45 43 DD 80 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000280DB620FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000280DB622670, 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 0x00000280DB634BF0, 16 bytes long.
 Data: <8]c&#219;            > 38 5D 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000280DB6354B0, 16 bytes long.
 Data: < ]c&#219;            > 10 5D 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000280DB630F10, 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 0x00000280DB6347E0, 16 bytes long.
 Data: <&#232;\c&#219;            > E8 5C 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000280DB634BA0, 16 bytes long.
 Data: <&#192;\c&#219;            > C0 5C 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000280DB635280, 16 bytes long.
 Data: < \c&#219;            > 98 5C 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000280DB634D30, 16 bytes long.
 Data: <p\c&#219;            > 70 5C 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000280DB636510, 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 0x00000280DB635230, 16 bytes long.
 Data: <  b&#219;            > 18 07 62 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000280DB630DF0, 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 0x00000280DB634F10, 16 bytes long.
 Data: <&#240; b&#219;            > F0 06 62 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000280DB634C40, 16 bytes long.
 Data: <&#200; b&#219;            > C8 06 62 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000280DB6350F0, 16 bytes long.
 Data: <&#160; b&#219;            > A0 06 62 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000280DB6351E0, 16 bytes long.
 Data: <x b&#219;            > 78 06 62 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000280DB6348D0, 16 bytes long.
 Data: <P b&#219;            > 50 06 62 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000280DB6346A0, 16 bytes long.
 Data: <( b&#219;            > 28 06 62 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000280DB631570, 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 0x00000280DB635460, 16 bytes long.
 Data: <  b&#219;            > 00 06 62 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000280DB620600, 320 bytes long.
 Data: <`Tc&#219;    p c&#219;    > 60 54 63 DB 80 02 00 00 70 15 63 DB 80 02 00 00 
{274} normal block at 0x00000280DB634EC0, 16 bytes long.
 Data: <P\c&#219;            > 50 5C 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000280DB634A10, 16 bytes long.
 Data: <(\c&#219;            > 28 5C 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000280DB630C70, 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 0x00000280DB635320, 16 bytes long.
 Data: < \c&#219;            > 00 5C 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000280DB6309D0, 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 0x00000280DB6352D0, 16 bytes long.
 Data: <H[c&#219;            > 48 5B 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000280DB634CE0, 16 bytes long.
 Data: < [c&#219;            > 20 5B 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000280DB634B50, 16 bytes long.
 Data: <&#248;Zc&#219;            > F8 5A 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000280DB6349C0, 16 bytes long.
 Data: <&#208;Zc&#219;            > D0 5A 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000280DB6346F0, 16 bytes long.
 Data: <&#168;Zc&#219;            > A8 5A 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000280DB634B00, 16 bytes long.
 Data: < Zc&#219;            > 80 5A 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000280DB634A60, 16 bytes long.
 Data: <0&#210;a&#219;            > 30 D2 61 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000280DB61D230, 40 bytes long.
 Data: <`Jc&#219;    0p=&#221;    > 60 4A 63 DB 80 02 00 00 30 70 3D DD 80 02 00 00 
{260} normal block at 0x00000280DB634740, 16 bytes long.
 Data: <`Zc&#219;            > 60 5A 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000280DB635410, 16 bytes long.
 Data: <8Zc&#219;            > 38 5A 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000280DB6313F0, 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 0x00000280DB634F60, 16 bytes long.
 Data: < Zc&#219;            > 10 5A 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000280DB635A10, 992 bytes long.
 Data: <`Oc&#219;    &#240; c&#219;    > 60 4F 63 DB 80 02 00 00 F0 13 63 DB 80 02 00 00 
{92} normal block at 0x00000280DB630910, 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 0x00000280DB62D5B0, 16 bytes long.
 Data: <0 c&#219;            > 30 06 63 DB 80 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000280DB630630, 40 bytes long.
 Data: <&#176;&#213;b&#219;     	c&#219;    > B0 D5 62 DB 80 02 00 00 10 09 63 DB 80 02 00 00 
{69} normal block at 0x00000280DB62CF20, 16 bytes long.
 Data: < &#234;&#166;&#249;&#246;           > 80 EA A6 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000280DB62DC40, 16 bytes long.
 Data: <@&#233;&#166;&#249;&#246;           > 40 E9 A6 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000280DB62DCE0, 16 bytes long.
 Data: <&#248;W&#163;&#249;&#246;           > F8 57 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000280DB62D740, 16 bytes long.
 Data: <&#216;W&#163;&#249;&#246;           > D8 57 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000280DB62D290, 16 bytes long.
 Data: <P &#163;&#249;&#246;           > 50 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000280DB62D4C0, 16 bytes long.
 Data: <0 &#163;&#249;&#246;           > 30 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000280DB62DBA0, 16 bytes long.
 Data: <&#224; &#163;&#249;&#246;           > E0 02 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000280DB62D240, 16 bytes long.
 Data: <  &#163;&#249;&#246;           > 10 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000280DB62DB50, 16 bytes long.
 Data: <p &#163;&#249;&#246;           > 70 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000280DB62D2E0, 16 bytes long.
 Data: < &#192;&#161;&#249;&#246;           > 18 C0 A1 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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