Task 38603869

Name BACE_A29_A30_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND1631_0
Workunit 31558072
Created 11 Apr 2026, 5:30:27 UTC
Sent 11 Apr 2026, 5:30:39 UTC
Report deadline 16 Apr 2026, 5:30:39 UTC
Received 13 Apr 2026, 14:48:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 6 hours 53 min 59 sec
CPU time 6 hours 19 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,772.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 640.73 MB
Peak swap size 11.38 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:56:46 (6064): wrapper (7.9.26016): starting
09:56:46 (6064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A30_0.pdb
QB_A29_A30_0.xml
QB_A29_A30.inpcrd
QB_A29_A30_input.yaml
QB_A29_A30.pdb
QB_A29_A30.prmtop
QB_A29_A30_sys.xml
run.bat
run.sh
09:56:49 (6064): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:56:49 (6064): 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\32\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\32\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
16:48:21 (6064): C:/Windows/system32/cmd.exe exited; CPU time 22793.703125
16:48:21 (6064): 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: 366134839 bytes.
Dumping objects ->
{3835297} normal block at 0x000001740DBE12C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001740DBE1170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001740DBE1B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000001740DBE1560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001740DBE1720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000001740DBBBA10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001740DC1CD60, 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) : {3835208} normal block at 0x000001740BED63D0, 8 bytes long.
 Data: <  &#235; t   > 00 00 EB 0B 74 01 00 00 
{3834570} normal block at 0x000001740DC1D5A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001740BED6380, 8 bytes long.
 Data: <  &#197; t   > 80 81 C5 0D 74 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001740BEE1100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001740BECADD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001740BEE2320, 16 bytes long.
 Data: <87&#238; t           > 38 37 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001740BEE22D0, 16 bytes long.
 Data: < 7&#238; t           > 10 37 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001740BEDCD70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001740BEE21E0, 16 bytes long.
 Data: <&#232;6&#238; t           > E8 36 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001740BEE2690, 16 bytes long.
 Data: <&#192;6&#238; t           > C0 36 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001740BEE2B40, 16 bytes long.
 Data: < 6&#238; t           > 98 36 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001740BEE2780, 16 bytes long.
 Data: <p6&#238; t           > 70 36 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001740BEDB230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001740BEE2AF0, 16 bytes long.
 Data: <&#248;&#194;&#237; t           > F8 C2 ED 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001740BEDCFB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001740BEE2D70, 16 bytes long.
 Data: <&#208;&#194;&#237; t           > D0 C2 ED 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001740BEE2190, 16 bytes long.
 Data: <&#168;&#194;&#237; t           > A8 C2 ED 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001740BEE2730, 16 bytes long.
 Data: < &#194;&#237; t           > 80 C2 ED 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001740BEE2D20, 16 bytes long.
 Data: <X&#194;&#237; t           > 58 C2 ED 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001740BEE2E10, 16 bytes long.
 Data: <0&#194;&#237; t           > 30 C2 ED 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001740BEE2E60, 16 bytes long.
 Data: < &#194;&#237; t           > 08 C2 ED 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001740BEDCD10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001740BEE2BE0, 16 bytes long.
 Data: <&#224;&#193;&#237; t           > E0 C1 ED 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001740BEDC1E0, 320 bytes long.
 Data: <&#224;+&#238; t    &#205;&#237; t   > E0 2B EE 0B 74 01 00 00 10 CD ED 0B 74 01 00 00 
{269} normal block at 0x000001740BEE2280, 16 bytes long.
 Data: <P6&#238; t           > 50 36 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001740BEE2140, 16 bytes long.
 Data: <(6&#238; t           > 28 36 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001740BEDCDD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001740BEE2460, 16 bytes long.
 Data: < 6&#238; t           > 00 36 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001740BEDCF50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001740BEE25A0, 16 bytes long.
 Data: <H5&#238; t           > 48 35 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001740BEE20F0, 16 bytes long.
 Data: < 5&#238; t           > 20 35 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001740BEE2AA0, 16 bytes long.
 Data: <&#248;4&#238; t           > F8 34 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001740BEE20A0, 16 bytes long.
 Data: <&#208;4&#238; t           > D0 34 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001740BEE2050, 16 bytes long.
 Data: <&#168;4&#238; t           > A8 34 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001740BEE2910, 16 bytes long.
 Data: < 4&#238; t           > 80 34 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001740BEE24B0, 16 bytes long.
 Data: <p&#176;&#237; t           > 70 B0 ED 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001740BEDB070, 40 bytes long.
 Data: <&#176;$&#238; t    &#186;&#187; t   > B0 24 EE 0B 74 01 00 00 10 BA BB 0D 74 01 00 00 
{255} normal block at 0x000001740BEE2A50, 16 bytes long.
 Data: <`4&#238; t           > 60 34 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001740BEE2820, 16 bytes long.
 Data: <84&#238; t           > 38 34 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001740BEDCEF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001740BEE2FA0, 16 bytes long.
 Data: < 4&#238; t           > 10 34 EE 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001740BEE3410, 992 bytes long.
 Data: <&#160;/&#238; t   &#240;&#206;&#237; t   > A0 2F EE 0B 74 01 00 00 F0 CE ED 0B 74 01 00 00 
{87} normal block at 0x000001740BEDD070, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001740BED6BF0, 16 bytes long.
 Data: < &#183;&#237; t           > 00 B7 ED 0B 74 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001740BEDB700, 40 bytes long.
 Data: <&#240;k&#237; t   p&#208;&#237; t   > F0 6B ED 0B 74 01 00 00 70 D0 ED 0B 74 01 00 00 
{64} normal block at 0x000001740BED68D0, 16 bytes long.
 Data: < &#234;&#149;j&#246;           > 80 EA 95 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001740BED6880, 16 bytes long.
 Data: <@&#233;&#149;j&#246;           > 40 E9 95 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001740BED6BA0, 16 bytes long.
 Data: <&#248;W&#146;j&#246;           > F8 57 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001740BED6EC0, 16 bytes long.
 Data: <&#216;W&#146;j&#246;           > D8 57 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001740BED6790, 16 bytes long.
 Data: <P &#146;j&#246;           > 50 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001740BED6E20, 16 bytes long.
 Data: <0 &#146;j&#246;           > 30 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001740BED6DD0, 16 bytes long.
 Data: <&#224; &#146;j&#246;           > E0 02 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001740BED66F0, 16 bytes long.
 Data: <  &#146;j&#246;           > 10 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001740BED66A0, 16 bytes long.
 Data: <p &#146;j&#246;           > 70 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001740BED64C0, 16 bytes long.
 Data: < &#192; j&#246;           > 18 C0 90 6A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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