Task 38598987

Name PTP1B_A14_A03_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND1163_1
Workunit 31553994
Created 8 Apr 2026, 13:53:48 UTC
Sent 8 Apr 2026, 13:53:50 UTC
Report deadline 13 Apr 2026, 13:53:50 UTC
Received 8 Apr 2026, 17:32:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 2 hours 49 min 52 sec
CPU time 2 hours 49 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 647.64 MB
Peak swap size 12.80 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:42:37 (11600): wrapper (7.9.26016): starting
16:42:37 (11600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A03_0.pdb
QB_A14_A03_0.xml
QB_A14_A03.inpcrd
QB_A14_A03_input.yaml
QB_A14_A03.pdb
QB_A14_A03.prmtop
QB_A14_A03_sys.xml
run.bat
run.sh
16:42:39 (11600): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:42:39 (11600): 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\6\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\6\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
19:31:38 (11600): C:/Windows/system32/cmd.exe exited; CPU time 10192.484375
19:31:38 (11600): 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: 151439701 bytes.
Dumping objects ->
{3835236} normal block at 0x00000215B60EDCB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000215B60EDFC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x00000215B60EE340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x00000215B42F5640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000215B42F5560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x00000215B613C5B0, 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) : {3835148} normal block at 0x00000215B42EE0B0, 8 bytes long.
 Data: <  &#220;&#181;    > 00 00 DC B5 15 02 00 00 
{3833961} normal block at 0x00000215B42EE240, 8 bytes long.
 Data: <&#208;8 &#182;    > D0 38 19 B6 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000215B42E0CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000215B42E1E50, 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 0x00000215B42F6600, 16 bytes long.
 Data: <&#184;q/&#180;            > B8 71 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000215B42F6A10, 16 bytes long.
 Data: < q/&#180;            > 90 71 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000215B42F0260, 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 0x00000215B42F6010, 16 bytes long.
 Data: <hq/&#180;            > 68 71 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000215B42F63D0, 16 bytes long.
 Data: <@q/&#180;            > 40 71 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000215B42F5FC0, 16 bytes long.
 Data: < q/&#180;            > 18 71 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000215B42F6380, 16 bytes long.
 Data: <&#240;p/&#180;            > F0 70 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000215B42F59C0, 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 0x00000215B42F6880, 16 bytes long.
 Data: <8 .&#180;            > 38 0A 2E B4 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000215B42EFD80, 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 0x00000215B42F6B50, 16 bytes long.
 Data: <  .&#180;            > 10 0A 2E B4 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000215B42F6A60, 16 bytes long.
 Data: <&#232;	.&#180;            > E8 09 2E B4 15 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000215B42F6C40, 16 bytes long.
 Data: <&#192;	.&#180;            > C0 09 2E B4 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000215B42F6830, 16 bytes long.
 Data: < 	.&#180;            > 98 09 2E B4 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000215B42F5ED0, 16 bytes long.
 Data: <p	.&#180;            > 70 09 2E B4 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000215B42F6330, 16 bytes long.
 Data: <H	.&#180;            > 48 09 2E B4 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000215B42F02C0, 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 0x00000215B42F62E0, 16 bytes long.
 Data: < 	.&#180;            > 20 09 2E B4 15 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000215B42E0920, 320 bytes long.
 Data: <&#224;b/&#180;    &#192; /&#180;    > E0 62 2F B4 15 02 00 00 C0 02 2F B4 15 02 00 00 
{276} normal block at 0x00000215B42F5F70, 16 bytes long.
 Data: <&#208;p/&#180;            > D0 70 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000215B42F6150, 16 bytes long.
 Data: <&#168;p/&#180;            > A8 70 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000215B42F0320, 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 0x00000215B42F65B0, 16 bytes long.
 Data: < p/&#180;            > 80 70 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000215B42EFA80, 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 0x00000215B42F6290, 16 bytes long.
 Data: <&#200;o/&#180;            > C8 6F 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000215B42F6560, 16 bytes long.
 Data: <&#160;o/&#180;            > A0 6F 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000215B42F60B0, 16 bytes long.
 Data: <xo/&#180;            > 78 6F 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000215B42F64C0, 16 bytes long.
 Data: <Po/&#180;            > 50 6F 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000215B42F6420, 16 bytes long.
 Data: <(o/&#180;            > 28 6F 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000215B42F6740, 16 bytes long.
 Data: < o/&#180;            > 00 6F 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000215B42F6D30, 16 bytes long.
 Data: < X/&#180;            > 00 58 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000215B42F5800, 40 bytes long.
 Data: <0m/&#180;    &#176;&#197; &#182;    > 30 6D 2F B4 15 02 00 00 B0 C5 13 B6 15 02 00 00 
{262} normal block at 0x00000215B42F6920, 16 bytes long.
 Data: <&#224;n/&#180;            > E0 6E 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000215B42F6E20, 16 bytes long.
 Data: <&#184;n/&#180;            > B8 6E 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000215B42F0620, 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 0x00000215B42F6470, 16 bytes long.
 Data: < n/&#180;            > 90 6E 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000215B42F6E90, 992 bytes long.
 Data: <pd/&#180;      /&#180;    > 70 64 2F B4 15 02 00 00 20 06 2F B4 15 02 00 00 
{94} normal block at 0x00000215B42EFB40, 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 0x00000215B42EE3D0, 16 bytes long.
 Data: <&#176;V/&#180;            > B0 56 2F B4 15 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000215B42F56B0, 40 bytes long.
 Data: <&#208;&#227;.&#180;    @&#251;.&#180;    > D0 E3 2E B4 15 02 00 00 40 FB 2E B4 15 02 00 00 
{71} normal block at 0x00000215B42EE380, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000215B42ED890, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000215B42EE1A0, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000215B42EE330, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000215B42EE060, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000215B42ED7A0, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000215B42EDD90, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000215B42EDD40, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000215B42EDCA0, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000215B42EE1F0, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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