Task 38605538

Name PTP1B_A01_A07_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND2935_1
Workunit 31554585
Created 13 Apr 2026, 20:35:45 UTC
Sent 13 Apr 2026, 20:35:51 UTC
Report deadline 18 Apr 2026, 20:35:51 UTC
Received 13 Apr 2026, 23:44:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 3 hours 2 min 52 sec
CPU time 3 hours 2 min 52 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 505.30 MB
Peak swap size 6.73 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:46:13 (18460): wrapper (7.9.26016): starting
22:46:13 (18460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A07_0.pdb
QB_A01_A07_0.xml
QB_A01_A07.inpcrd
QB_A01_A07_input.yaml
QB_A01_A07.pdb
QB_A01_A07.prmtop
QB_A01_A07_sys.xml
run.bat
run.sh
22:46:14 (18460): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:46:14 (18460): 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
01:43:34 (18460): C:/Windows/system32/cmd.exe exited; CPU time 10972.656250
01:43:34 (18460): 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: 139492515 bytes.
Dumping objects ->
{3835213} normal block at 0x000002D9CA820920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000002D9CA820CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000002D9CA820C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835180} normal block at 0x000002D9CA821560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000002D9CA821480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835138} normal block at 0x000002D9CA8DC670, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835127} normal block at 0x000002D9CA9C5A50, 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) : {3835124} normal block at 0x000002D9C8CC77E0, 8 bytes long.
 Data: <  &#164;&#202;&#217;   > 00 00 A4 CA D9 02 00 00 
{3834527} normal block at 0x000002D9CA9C5CC0, 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 0x000002D9C8CC7650, 8 bytes long.
 Data: <Pd&#156;&#202;&#217;   > 50 64 9C CA D9 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002D9C8CD2110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D9C8CBA990, 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 0x000002D9C8CD3F10, 16 bytes long.
 Data: <&#248;D&#205;&#200;&#217;           > F8 44 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D9C8CD3C40, 16 bytes long.
 Data: <&#208;D&#205;&#200;&#217;           > D0 44 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D9C8CCD710, 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 0x000002D9C8CD3E20, 16 bytes long.
 Data: <&#168;D&#205;&#200;&#217;           > A8 44 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D9C8CD3150, 16 bytes long.
 Data: < D&#205;&#200;&#217;           > 80 44 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D9C8CD3BF0, 16 bytes long.
 Data: <XD&#205;&#200;&#217;           > 58 44 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D9C8CD31A0, 16 bytes long.
 Data: <0D&#205;&#200;&#217;           > 30 44 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D9C8CCC4E0, 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 0x000002D9C8CD3BA0, 16 bytes long.
 Data: <&#248;&#208;&#204;&#200;&#217;           > F8 D0 CC C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D9C8CCDE30, 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 0x000002D9C8CD3560, 16 bytes long.
 Data: <&#208;&#208;&#204;&#200;&#217;           > D0 D0 CC C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D9C8CD3B00, 16 bytes long.
 Data: <&#168;&#208;&#204;&#200;&#217;           > A8 D0 CC C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D9C8CD3EC0, 16 bytes long.
 Data: < &#208;&#204;&#200;&#217;           > 80 D0 CC C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D9C8CD3510, 16 bytes long.
 Data: <X&#208;&#204;&#200;&#217;           > 58 D0 CC C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D9C8CD3AB0, 16 bytes long.
 Data: <0&#208;&#204;&#200;&#217;           > 30 D0 CC C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D9C8CD3A10, 16 bytes long.
 Data: < &#208;&#204;&#200;&#217;           > 08 D0 CC C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D9C8CCD470, 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 0x000002D9C8CD34C0, 16 bytes long.
 Data: <&#224;&#207;&#204;&#200;&#217;           > E0 CF CC C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D9C8CCCFE0, 320 bytes long.
 Data: <&#192;4&#205;&#200;&#217;   p&#212;&#204;&#200;&#217;   > C0 34 CD C8 D9 02 00 00 70 D4 CC C8 D9 02 00 00 
{268} normal block at 0x000002D9C8CD3E70, 16 bytes long.
 Data: < D&#205;&#200;&#217;           > 10 44 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D9C8CD37E0, 16 bytes long.
 Data: <&#232;C&#205;&#200;&#217;           > E8 43 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D9C8CCD950, 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 0x000002D9C8CD3970, 16 bytes long.
 Data: <&#192;C&#205;&#200;&#217;           > C0 43 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D9C8CCD350, 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 0x000002D9C8CD3B50, 16 bytes long.
 Data: < C&#205;&#200;&#217;           > 08 43 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D9C8CD39C0, 16 bytes long.
 Data: <&#224;B&#205;&#200;&#217;           > E0 42 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D9C8CD3380, 16 bytes long.
 Data: <&#184;B&#205;&#200;&#217;           > B8 42 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D9C8CD3DD0, 16 bytes long.
 Data: < B&#205;&#200;&#217;           > 90 42 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D9C8CD3740, 16 bytes long.
 Data: <hB&#205;&#200;&#217;           > 68 42 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D9C8CD36F0, 16 bytes long.
 Data: <@B&#205;&#200;&#217;           > 40 42 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002D9C8CD3830, 16 bytes long.
 Data: <p&#196;&#204;&#200;&#217;           > 70 C4 CC C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002D9C8CCC470, 40 bytes long.
 Data: <08&#205;&#200;&#217;   p&#198; &#202;&#217;   > 30 38 CD C8 D9 02 00 00 70 C6 8D CA D9 02 00 00 
{254} normal block at 0x000002D9C8CD3650, 16 bytes long.
 Data: < B&#205;&#200;&#217;           > 20 42 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002D9C8CD3060, 16 bytes long.
 Data: <&#248;A&#205;&#200;&#217;           > F8 41 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002D9C8CCDDD0, 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 0x000002D9C8CD3FB0, 16 bytes long.
 Data: <&#208;A&#205;&#200;&#217;           > D0 41 CD C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002D9C8CD41D0, 992 bytes long.
 Data: <&#176;?&#205;&#200;&#217;   &#208;&#221;&#204;&#200;&#217;   > B0 3F CD C8 D9 02 00 00 D0 DD CC C8 D9 02 00 00 
{86} normal block at 0x000002D9C8CCD290, 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 0x000002D9C8CC7B50, 16 bytes long.
 Data: <@&#194;&#204;&#200;&#217;           > 40 C2 CC C8 D9 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002D9C8CCC240, 40 bytes long.
 Data: <P{&#204;&#200;&#217;    &#210;&#204;&#200;&#217;   > 50 7B CC C8 D9 02 00 00 90 D2 CC C8 D9 02 00 00 
{63} normal block at 0x000002D9C8CC74C0, 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 0x000002D9C8CC7380, 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 0x000002D9C8CC7970, 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 0x000002D9C8CC7FB0, 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 0x000002D9C8CC7740, 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 0x000002D9C8CC75B0, 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 0x000002D9C8CC7D80, 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 0x000002D9C8CC7F60, 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 0x000002D9C8CC71F0, 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 0x000002D9C8CC7240, 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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