Task 38629071

Name MCL1_RE_A04_A35_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND5757_0
Workunit 31578620
Created 25 Apr 2026, 0:55:02 UTC
Sent 25 Apr 2026, 0:55:08 UTC
Report deadline 30 Apr 2026, 0:55:08 UTC
Received 25 Apr 2026, 4:14:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 1 hours 36 min 24 sec
CPU time 1 hours 26 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 520.10 MB
Peak swap size 9.84 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:38:06 (26172): wrapper (7.9.26016): starting
11:38:06 (26172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
run.bat
run.sh
11:38:07 (26172): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:38:07 (26172): 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\1\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\1\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
13:13:41 (26172): C:/Windows/system32/cmd.exe exited; CPU time 5218.734375
13:13:41 (26172): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 94189247 bytes.
Dumping objects ->
{3835581} normal block at 0x00000264A5417810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x00000264A5417B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x00000264A5345250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x00000264A5345170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x00000264A53452C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x00000264A739A440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x00000264A73ACDE0, 100 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) : {3835492} normal block at 0x00000264A533D5A0, 8 bytes long.
 Data: <  /&#165;d   > 00 00 2F A5 64 02 00 00 
{3834767} normal block at 0x00000264A73AD6A0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x00000264A533DB90, 8 bytes long.
 Data: <@5?&#167;d   > 40 35 3F A7 64 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000264A5330A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000264A53326F0, 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 0x00000264A5345BD0, 16 bytes long.
 Data: <&#200;m4&#165;d           > C8 6D 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000264A5345B30, 16 bytes long.
 Data: < m4&#165;d           > A0 6D 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000264A5341100, 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 0x00000264A5345C70, 16 bytes long.
 Data: <xm4&#165;d           > 78 6D 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000264A5346080, 16 bytes long.
 Data: <Pm4&#165;d           > 50 6D 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000264A53468F0, 16 bytes long.
 Data: <(m4&#165;d           > 28 6D 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000264A5346210, 16 bytes long.
 Data: < m4&#165;d           > 00 6D 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000264A53454F0, 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 0x00000264A53468A0, 16 bytes long.
 Data: <H	3&#165;d           > 48 09 33 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000264A5340FE0, 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 0x00000264A5346850, 16 bytes long.
 Data: < 	3&#165;d           > 20 09 33 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000264A5346620, 16 bytes long.
 Data: <  3&#165;d           > F8 08 33 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000264A5345C20, 16 bytes long.
 Data: <&#208; 3&#165;d           > D0 08 33 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000264A5346030, 16 bytes long.
 Data: <&#168; 3&#165;d           > A8 08 33 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000264A53467B0, 16 bytes long.
 Data: <  3&#165;d           > 80 08 33 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000264A5346120, 16 bytes long.
 Data: <X 3&#165;d           > 58 08 33 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000264A53417C0, 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 0x00000264A5345E00, 16 bytes long.
 Data: <0 3&#165;d           > 30 08 33 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000264A5330830, 320 bytes long.
 Data: < ^4&#165;d   &#192; 4&#165;d   > 00 5E 34 A5 64 02 00 00 C0 17 34 A5 64 02 00 00 
{276} normal block at 0x00000264A5345DB0, 16 bytes long.
 Data: < l4&#165;d           > E0 6C 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000264A5346760, 16 bytes long.
 Data: <&#184;l4&#165;d           > B8 6C 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000264A5341A60, 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 0x00000264A5346710, 16 bytes long.
 Data: < l4&#165;d           > 90 6C 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000264A53416A0, 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 0x00000264A5345AE0, 16 bytes long.
 Data: <&#216;k4&#165;d           > D8 6B 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000264A5346990, 16 bytes long.
 Data: <&#176;k4&#165;d           > B0 6B 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000264A5346300, 16 bytes long.
 Data: < k4&#165;d           > 88 6B 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000264A53469E0, 16 bytes long.
 Data: <`k4&#165;d           > 60 6B 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000264A5346490, 16 bytes long.
 Data: <8k4&#165;d           > 38 6B 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000264A5346530, 16 bytes long.
 Data: < k4&#165;d           > 10 6B 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000264A5346A30, 16 bytes long.
 Data: <@O4&#165;d           > 40 4F 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000264A5344F40, 40 bytes long.
 Data: <0j4&#165;d   @&#164;9&#167;d   > 30 6A 34 A5 64 02 00 00 40 A4 39 A7 64 02 00 00 
{262} normal block at 0x00000264A53465D0, 16 bytes long.
 Data: < j4&#165;d           > F0 6A 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000264A5346170, 16 bytes long.
 Data: <&#200;j4&#165;d           > C8 6A 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000264A5341400, 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 0x00000264A53462B0, 16 bytes long.
 Data: < j4&#165;d           > A0 6A 34 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000264A5346AA0, 992 bytes long.
 Data: <&#176;b4&#165;d     4&#165;d   > B0 62 34 A5 64 02 00 00 00 14 34 A5 64 02 00 00 
{94} normal block at 0x00000264A5341B20, 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 0x00000264A533D7D0, 16 bytes long.
 Data: <@ 2&#165;d           > 40 E5 32 A5 64 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000264A532E540, 40 bytes long.
 Data: <&#208;&#215;3&#165;d     4&#165;d   > D0 D7 33 A5 64 02 00 00 20 1B 34 A5 64 02 00 00 
{69} normal block at 0x00000264A533D460, 16 bytes long.
 Data: <  &#213;             > 80 EA D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000264A533E130, 16 bytes long.
 Data: <@ &#213;             > 40 E9 D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000264A533DE10, 16 bytes long.
 Data: < W&#210;             > F8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000264A533E180, 16 bytes long.
 Data: <&#216;W&#210;             > D8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000264A533D550, 16 bytes long.
 Data: <P &#210;             > 50 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000264A533D730, 16 bytes long.
 Data: <0 &#210;             > 30 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000264A533D6E0, 16 bytes long.
 Data: <  &#210;             > E0 02 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000264A533DCD0, 16 bytes long.
 Data: <  &#210;             > 10 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000264A533D9B0, 16 bytes long.
 Data: <p &#210;             > 70 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000264A533DD70, 16 bytes long.
 Data: < &#192;&#208;             > 18 C0 D0 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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