Task 38613106

Name MCL1_A38_A29_r0_5-QUICO_ATM_OpenFF_MCL1-5-6-RND6724_0
Workunit 31565641
Created 16 Apr 2026, 15:59:25 UTC
Sent 16 Apr 2026, 15:59:31 UTC
Report deadline 21 Apr 2026, 15:59:31 UTC
Received 16 Apr 2026, 20:34:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 2 hours 9 min 22 sec
CPU time 2 hours 9 min 22 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 514.09 MB
Peak swap size 12.62 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:27:30 (26164): wrapper (7.9.26016): starting
20:27:30 (26164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A29_0.pdb
QB_A38_A29_0.xml
QB_A38_A29.inpcrd
QB_A38_A29_input.yaml
QB_A38_A29.pdb
QB_A38_A29.prmtop
QB_A38_A29_sys.xml
run.bat
run.sh
20:27:31 (26164): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:27:31 (26164): 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
22:33:50 (26164): C:/Windows/system32/cmd.exe exited; CPU time 7762.000000
22:33:50 (26164): 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: 128711457 bytes.
Dumping objects ->
{3835232} normal block at 0x000002D0375A6130, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000002D0375A67C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000002D0375A6670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x000002D0375A6520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000002D0375A6440, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x000002D03929E910, 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) : {3835144} normal block at 0x000002D03759EA60, 8 bytes long.
 Data: <   7&#208;   > 00 00 B2 37 D0 02 00 00 
{3833957} normal block at 0x000002D03759EF10, 8 bytes long.
 Data: < &#170;39&#208;   > 80 AA 33 39 D0 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002D037592DB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D03758FBC0, 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 0x000002D0375A75C0, 16 bytes long.
 Data: <(|Z7&#208;           > 28 7C 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D0375A6E40, 16 bytes long.
 Data: < |Z7&#208;           > 00 7C 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D0375A04F0, 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 0x000002D0375A6DA0, 16 bytes long.
 Data: <&#216;{Z7&#208;           > D8 7B 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D0375A6CB0, 16 bytes long.
 Data: <&#176;{Z7&#208;           > B0 7B 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D0375A6F80, 16 bytes long.
 Data: < {Z7&#208;           > 88 7B 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D0375A6B70, 16 bytes long.
 Data: <`{Z7&#208;           > 60 7B 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D0375A61A0, 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 0x000002D0375A7750, 16 bytes long.
 Data: <  Y7&#208;           > 08 13 59 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D0375A1030, 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 0x000002D0375A6AD0, 16 bytes long.
 Data: <&#224; Y7&#208;           > E0 12 59 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D0375A7570, 16 bytes long.
 Data: <&#184; Y7&#208;           > B8 12 59 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D0375A7160, 16 bytes long.
 Data: <  Y7&#208;           > 90 12 59 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D0375A7340, 16 bytes long.
 Data: <h Y7&#208;           > 68 12 59 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D0375A6F30, 16 bytes long.
 Data: <@ Y7&#208;           > 40 12 59 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D0375A6DF0, 16 bytes long.
 Data: <  Y7&#208;           > 18 12 59 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D0375A0FD0, 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 0x000002D0375A7610, 16 bytes long.
 Data: <&#240; Y7&#208;           > F0 11 59 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D0375911F0, 320 bytes long.
 Data: < vZ7&#208;   &#208; Z7&#208;   > 10 76 5A 37 D0 02 00 00 D0 0F 5A 37 D0 02 00 00 
{274} normal block at 0x000002D0375A6EE0, 16 bytes long.
 Data: <@{Z7&#208;           > 40 7B 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D0375A6C10, 16 bytes long.
 Data: < {Z7&#208;           > 18 7B 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D0375A0DF0, 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 0x000002D0375A7890, 16 bytes long.
 Data: <&#240;zZ7&#208;           > F0 7A 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D0375A0970, 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 0x000002D0375A7200, 16 bytes long.
 Data: <8zZ7&#208;           > 38 7A 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D0375A7110, 16 bytes long.
 Data: < zZ7&#208;           > 10 7A 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D0375A7430, 16 bytes long.
 Data: <&#232;yZ7&#208;           > E8 79 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D0375A6A80, 16 bytes long.
 Data: <&#192;yZ7&#208;           > C0 79 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D0375A71B0, 16 bytes long.
 Data: < yZ7&#208;           > 98 79 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D0375A6B20, 16 bytes long.
 Data: <pyZ7&#208;           > 70 79 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D0375A6BC0, 16 bytes long.
 Data: < bZ7&#208;           > 80 62 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D0375A6280, 40 bytes long.
 Data: <&#192;kZ7&#208;    &#233;)9&#208;   > C0 6B 5A 37 D0 02 00 00 10 E9 29 39 D0 02 00 00 
{260} normal block at 0x000002D0375A6C60, 16 bytes long.
 Data: <PyZ7&#208;           > 50 79 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D0375A6E90, 16 bytes long.
 Data: <(yZ7&#208;           > 28 79 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D0375A0EB0, 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 0x000002D0375A7020, 16 bytes long.
 Data: < yZ7&#208;           > 00 79 5A 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002D0375A7900, 992 bytes long.
 Data: < pZ7&#208;   &#176; Z7&#208;   > 20 70 5A 37 D0 02 00 00 B0 0E 5A 37 D0 02 00 00 
{92} normal block at 0x000002D0375A08B0, 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 0x000002D03759E1A0, 16 bytes long.
 Data: < &#225;X7&#208;           > 20 E1 58 37 D0 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002D03758E120, 40 bytes long.
 Data: <&#160;&#225;Y7&#208;   &#176; Z7&#208;   > A0 E1 59 37 D0 02 00 00 B0 08 5A 37 D0 02 00 00 
{69} normal block at 0x000002D03759E920, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D03759E380, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D03759EA10, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D03759E9C0, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D03759F000, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D03759E8D0, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D03759EBA0, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D03759E7E0, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D03759F0A0, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D03759E6F0, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra